Daily Papers

Variational inference using the reparameterization trick has enabled large-scale approximate Bayesian inference in complex probabilistic models, leveraging stochastic optimization to sidestep intractable expectations. The reparameterization trick is applicable when we can simulate a random variable by applying a differentiable deterministic function on an auxiliary random variable whose distribution is fixed. For many distributions of interest (such as the gamma or Dirichlet), simulation of random variables relies on acceptance-rejection sampling. The discontinuity introduced by the accept-reject step means that standard reparameterization tricks are not applicable. We propose a new method that lets us leverage reparameterization gradients even when variables are outputs of a acceptance-rejection sampling algorithm. Our approach enables reparameterization on a larger class of variational distributions. In several studies of real and synthetic data, we show that the variance of the estimator of the gradient is significantly lower than other state-of-the-art methods. This leads to faster convergence of stochastic gradient variational inference.

Long samples of text from neural language models can be of poor quality. Truncation sampling algorithms--like top-p or top-k -- address this by setting some words' probabilities to zero at each step. This work provides framing for the aim of truncation, and an improved algorithm for that aim. We propose thinking of a neural language model as a mixture of a true distribution and a smoothing distribution that avoids infinite perplexity. In this light, truncation algorithms aim to perform desmoothing, estimating a subset of the support of the true distribution. Finding a good subset is crucial: we show that top-p unnecessarily truncates high-probability words, for example causing it to truncate all words but Trump for a document that starts with Donald. We introduce eta-sampling, which truncates words below an entropy-dependent probability threshold. Compared to previous algorithms, eta-sampling generates more plausible long English documents according to humans, is better at breaking out of repetition, and behaves more reasonably on a battery of test distributions.

A graph homomorphism is a map between two graphs that preserves adjacency relations. We consider the problem of sampling a random graph homomorphism from a graph into a large network. We propose two complementary MCMC algorithms for sampling random graph homomorphisms and establish bounds on their mixing times and the concentration of their time averages. Based on our sampling algorithms, we propose a novel framework for network data analysis that circumvents some of the drawbacks in methods based on independent and neighborhood sampling. Various time averages of the MCMC trajectory give us various computable observables, including well-known ones such as homomorphism density and average clustering coefficient and their generalizations. Furthermore, we show that these network observables are stable with respect to a suitably renormalized cut distance between networks. We provide various examples and simulations demonstrating our framework through synthetic networks. We also demonstrate the performance of our framework on the tasks of network clustering and subgraph classification on the Facebook100 dataset and on Word Adjacency Networks of a set of classic novels.

In this work, we initiate the idea of using denoising diffusion models to learn priors for online decision making problems. Our special focus is on the meta-learning for bandit framework, with the goal of learning a strategy that performs well across bandit tasks of a same class. To this end, we train a diffusion model that learns the underlying task distribution and combine Thompson sampling with the learned prior to deal with new tasks at test time. Our posterior sampling algorithm is designed to carefully balance between the learned prior and the noisy observations that come from the learner's interaction with the environment. To capture realistic bandit scenarios, we also propose a novel diffusion model training procedure that trains even from incomplete and/or noisy data, which could be of independent interest. Finally, our extensive experimental evaluations clearly demonstrate the potential of the proposed approach.

We consider the stochastic linear contextual bandit problem with high-dimensional features. We analyze the Thompson sampling algorithm using special classes of sparsity-inducing priors (e.g., spike-and-slab) to model the unknown parameter and provide a nearly optimal upper bound on the expected cumulative regret. To the best of our knowledge, this is the first work that provides theoretical guarantees of Thompson sampling in high-dimensional and sparse contextual bandits. For faster computation, we use variational inference instead of Markov Chain Monte Carlo (MCMC) to approximate the posterior distribution. Extensive simulations demonstrate the improved performance of our proposed algorithm over existing ones.

Training-free guided sampling in diffusion models leverages off-the-shelf pre-trained networks, such as an aesthetic evaluation model, to guide the generation process. Current training-free guided sampling algorithms obtain the guidance energy function based on a one-step estimate of the clean image. However, since the off-the-shelf pre-trained networks are trained on clean images, the one-step estimation procedure of the clean image may be inaccurate, especially in the early stages of the generation process in diffusion models. This causes the guidance in the early time steps to be inaccurate. To overcome this problem, we propose Symplectic Adjoint Guidance (SAG), which calculates the gradient guidance in two inner stages. Firstly, SAG estimates the clean image via n function calls, where n serves as a flexible hyperparameter that can be tailored to meet specific image quality requirements. Secondly, SAG uses the symplectic adjoint method to obtain the gradients accurately and efficiently in terms of the memory requirements. Extensive experiments demonstrate that SAG generates images with higher qualities compared to the baselines in both guided image and video generation tasks.

In this paper, we present a novel approach to accelerate the Bayesian inference process, focusing specifically on the nested sampling algorithms. Bayesian inference plays a crucial role in cosmological parameter estimation, providing a robust framework for extracting theoretical insights from observational data. However, its computational demands can be substantial, primarily due to the need for numerous likelihood function evaluations. Our proposed method utilizes the power of deep learning, employing feedforward neural networks to approximate the likelihood function dynamically during the Bayesian inference process. Unlike traditional approaches, our method trains neural networks on-the-fly using the current set of live points as training data, without the need for pre-training. This flexibility enables adaptation to various theoretical models and datasets. We perform simple hyperparameter optimization using genetic algorithms to suggest initial neural network architectures for learning each likelihood function. Once sufficient accuracy is achieved, the neural network replaces the original likelihood function. The implementation integrates with nested sampling algorithms and has been thoroughly evaluated using both simple cosmological dark energy models and diverse observational datasets. Additionally, we explore the potential of genetic algorithms for generating initial live points within nested sampling inference, opening up new avenues for enhancing the efficiency and effectiveness of Bayesian inference methods.

Generative processes that involve solving differential equations, such as diffusion models, frequently necessitate balancing speed and quality. ODE-based samplers are fast but plateau in performance while SDE-based samplers deliver higher sample quality at the cost of increased sampling time. We attribute this difference to sampling errors: ODE-samplers involve smaller discretization errors while stochasticity in SDE contracts accumulated errors. Based on these findings, we propose a novel sampling algorithm called Restart in order to better balance discretization errors and contraction. The sampling method alternates between adding substantial noise in additional forward steps and strictly following a backward ODE. Empirically, Restart sampler surpasses previous SDE and ODE samplers in both speed and accuracy. Restart not only outperforms the previous best SDE results, but also accelerates the sampling speed by 10-fold / 2-fold on CIFAR-10 / ImageNet 64 times 64. In addition, it attains significantly better sample quality than ODE samplers within comparable sampling times. Moreover, Restart better balances text-image alignment/visual quality versus diversity than previous samplers in the large-scale text-to-image Stable Diffusion model pre-trained on LAION 512 times 512. Code is available at https://github.com/Newbeeer/diffusion_restart_sampling

In large scale machine learning, random sampling is a popular way to approximate datasets by a small representative subset of examples. In particular, sensitivity sampling is an intensely studied technique which provides provable guarantees on the quality of approximation, while reducing the number of examples to the product of the VC dimension d and the total sensitivity mathfrak S in remarkably general settings. However, guarantees going beyond this general bound of mathfrak S d are known in perhaps only one setting, for ell_2 subspace embeddings, despite intense study of sensitivity sampling in prior work. In this work, we show the first bounds for sensitivity sampling for ell_p subspace embeddings for pneq 2 that improve over the general mathfrak S d bound, achieving a bound of roughly mathfrak S^{2/p} for 1leq p<2 and mathfrak S^{2-2/p} for 2<p<infty. For 1leq p<2, we show that this bound is tight, in the sense that there exist matrices for which mathfrak S^{2/p} samples is necessary. Furthermore, our techniques yield further new results in the study of sampling algorithms, showing that the root leverage score sampling algorithm achieves a bound of roughly d for 1leq p<2, and that a combination of leverage score and sensitivity sampling achieves an improved bound of roughly d^{2/p}mathfrak S^{2-4/p} for 2<p<infty. Our sensitivity sampling results yield the best known sample complexity for a wide class of structured matrices that have small ell_p sensitivity.

Diffusion Probabilistic Models (DPM) have shown remarkable efficacy in the synthesis of high-quality images. However, their inference process characteristically requires numerous, potentially hundreds, of iterative steps, which could exaggerate the problem of exposure bias due to the training and inference discrepancy. Previous work has attempted to mitigate this issue by perturbing inputs during training, which consequently mandates the retraining of the DPM. In this work, we conduct a systematic study of exposure bias in DPM and, intriguingly, we find that the exposure bias could be alleviated with a novel sampling method that we propose, without retraining the model. We empirically and theoretically show that, during inference, for each backward time step t and corresponding state x_t, there might exist another time step t_s which exhibits superior coupling with x_t. Based on this finding, we introduce a sampling method named Time-Shift Sampler. Our framework can be seamlessly integrated to existing sampling algorithms, such as DDPM, DDIM and other high-order solvers, inducing merely minimal additional computations. Experimental results show our method brings significant and consistent improvements in FID scores on different datasets and sampling methods. For example, integrating Time-Shift Sampler to F-PNDM yields a FID=3.88, achieving 44.49\% improvements as compared to F-PNDM, on CIFAR-10 with 10 sampling steps, which is more performant than the vanilla DDIM with 100 sampling steps. Our code is available at https://github.com/Mingxiao-Li/TS-DPM.

The recent release of OpenAI's o1 models and other similar frameworks showcasing test-time scaling laws has demonstrated their exceptional capability to tackle complex reasoning tasks. Inspired by this, subsequent research has revealed that such test-time scaling laws hinge on the model's ability to search both within a single response (intra-response) and across multiple responses (inter-response) during training. Crucially, beyond selecting a single optimal response, the model must also develop robust self-correction capabilities within its own outputs. However, training models to achieve effective self-evaluation and self-correction remains a significant challenge, heavily dependent on the quality of self-reflection data. In this paper, we address this challenge by focusing on enhancing the quality of self-reflection data generation for complex problem-solving, which can subsequently improve the training of next-generation large language models (LLMs). Specifically, we explore how manually triggering a model's self-correction mechanisms can improve performance on challenging reasoning tasks. To this end, we propose a novel iterative deepening sampling algorithm framework designed to enhance self-correction and generate higher-quality samples. Through extensive experiments on Math500 and AIME benchmarks, we demonstrate that our method achieves a higher success rate on difficult tasks and provide detailed ablation studies to analyze its effectiveness across diverse settings.

Temperature sampling is a conventional approach to diversify large language model predictions. As temperature increases, the prediction becomes diverse but also vulnerable to hallucinations -- generating tokens that are sensible but not factual. One common approach to mitigate hallucinations is to provide source/grounding documents and the model is trained to produce predictions that bind to and are attributable to the provided source. It appears that there is a trade-off between diversity and attribution. To mitigate any such trade-off, we propose to relax the constraint of having a fixed temperature over decoding steps, and a mechanism to guide the dynamic temperature according to its relevance to the source through KL-divergence. Our experiments justifies the trade-off, and shows that our sampling algorithm outperforms the conventional top-k and top-p algorithms in conversational question-answering and summarization tasks.

We present the first framework to solve linear inverse problems leveraging pre-trained latent diffusion models. Previously proposed algorithms (such as DPS and DDRM) only apply to pixel-space diffusion models. We theoretically analyze our algorithm showing provable sample recovery in a linear model setting. The algorithmic insight obtained from our analysis extends to more general settings often considered in practice. Experimentally, we outperform previously proposed posterior sampling algorithms in a wide variety of problems including random inpainting, block inpainting, denoising, deblurring, destriping, and super-resolution.

Graph Convolutional Networks (GCNs) are powerful models for learning representations of attributed graphs. To scale GCNs to large graphs, state-of-the-art methods use various layer sampling techniques to alleviate the "neighbor explosion" problem during minibatch training. We propose GraphSAINT, a graph sampling based inductive learning method that improves training efficiency and accuracy in a fundamentally different way. By changing perspective, GraphSAINT constructs minibatches by sampling the training graph, rather than the nodes or edges across GCN layers. Each iteration, a complete GCN is built from the properly sampled subgraph. Thus, we ensure fixed number of well-connected nodes in all layers. We further propose normalization technique to eliminate bias, and sampling algorithms for variance reduction. Importantly, we can decouple the sampling from the forward and backward propagation, and extend GraphSAINT with many architecture variants (e.g., graph attention, jumping connection). GraphSAINT demonstrates superior performance in both accuracy and training time on five large graphs, and achieves new state-of-the-art F1 scores for PPI (0.995) and Reddit (0.970).

Incorporating a temporal dimension into pretrained image diffusion models for video generation is a prevalent approach. However, this method is computationally demanding and necessitates large-scale video datasets. More critically, the heterogeneity between image and video datasets often results in catastrophic forgetting of the image expertise. Recent attempts to directly extract video snippets from image diffusion models have somewhat mitigated these problems. Nevertheless, these methods can only generate brief video clips with simple movements and fail to capture fine-grained motion or non-grid deformation. In this paper, we propose a novel Zero-Shot video Sampling algorithm, denoted as ZS^2, capable of directly sampling high-quality video clips from existing image synthesis methods, such as Stable Diffusion, without any training or optimization. Specifically, ZS^2 utilizes the dependency noise model and temporal momentum attention to ensure content consistency and animation coherence, respectively. This ability enables it to excel in related tasks, such as conditional and context-specialized video generation and instruction-guided video editing. Experimental results demonstrate that ZS^2 achieves state-of-the-art performance in zero-shot video generation, occasionally outperforming recent supervised methods. Homepage: https://densechen.github.io/zss/.

Building on recent advances in image generation, we present a fully data-driven approach to rendering markup into images. The approach is based on diffusion models, which parameterize the distribution of data using a sequence of denoising operations on top of a Gaussian noise distribution. We view the diffusion denoising process as a sequential decision making process, and show that it exhibits compounding errors similar to exposure bias issues in imitation learning problems. To mitigate these issues, we adapt the scheduled sampling algorithm to diffusion training. We conduct experiments on four markup datasets: mathematical formulas (LaTeX), table layouts (HTML), sheet music (LilyPond), and molecular images (SMILES). These experiments each verify the effectiveness of the diffusion process and the use of scheduled sampling to fix generation issues. These results also show that the markup-to-image task presents a useful controlled compositional setting for diagnosing and analyzing generative image models.

While conditional diffusion models are known to have good coverage of the data distribution, they still face limitations in output diversity, particularly when sampled with a high classifier-free guidance scale for optimal image quality or when trained on small datasets. We attribute this problem to the role of the conditioning signal in inference and offer an improved sampling strategy for diffusion models that can increase generation diversity, especially at high guidance scales, with minimal loss of sample quality. Our sampling strategy anneals the conditioning signal by adding scheduled, monotonically decreasing Gaussian noise to the conditioning vector during inference to balance diversity and condition alignment. Our Condition-Annealed Diffusion Sampler (CADS) can be used with any pretrained model and sampling algorithm, and we show that it boosts the diversity of diffusion models in various conditional generation tasks. Further, using an existing pretrained diffusion model, CADS achieves a new state-of-the-art FID of 1.70 and 2.31 for class-conditional ImageNet generation at 256times256 and 512times512 respectively.

We show how to obtain improved active learning methods in the agnostic (adversarial noise) setting by combining marginal leverage score sampling with non-independent sampling strategies that promote spatial coverage. In particular, we propose an easily implemented method based on the pivotal sampling algorithm, which we test on problems motivated by learning-based methods for parametric PDEs and uncertainty quantification. In comparison to independent sampling, our method reduces the number of samples needed to reach a given target accuracy by up to 50%. We support our findings with two theoretical results. First, we show that any non-independent leverage score sampling method that obeys a weak one-sided ell_{infty} independence condition (which includes pivotal sampling) can actively learn d dimensional linear functions with O(dlog d) samples, matching independent sampling. This result extends recent work on matrix Chernoff bounds under ell_{infty} independence, and may be of interest for analyzing other sampling strategies beyond pivotal sampling. Second, we show that, for the important case of polynomial regression, our pivotal method obtains an improved bound of O(d) samples.

We introduce Reprompting, an iterative sampling algorithm that searches for the Chain-of-Thought (CoT) recipes for a given task without human intervention. Through Gibbs sampling, we infer CoT recipes that work consistently well for a set of training samples. Our method iteratively samples new recipes using previously sampled solutions as parent prompts to solve other training problems. On five Big-Bench Hard tasks that require multi-step reasoning, Reprompting achieves consistently better performance than the zero-shot, few-shot, and human-written CoT baselines. Reprompting can also facilitate transfer of knowledge from a stronger model to a weaker model leading to substantially improved performance of the weaker model. Overall, Reprompting brings up to +17 point improvements over the previous state-of-the-art method that uses human-written CoT prompts.

Most bandit algorithms assume that the reward variances or their upper bounds are known, and that they are the same for all arms. This naturally leads to suboptimal performance and higher regret due to variance overestimation. On the other hand, underestimated reward variances may lead to linear regret due to committing early to a suboptimal arm. This motivated prior works on variance-adaptive frequentist algorithms, which have strong instance-dependent regret bounds but cannot incorporate prior knowledge on reward variances. We lay foundations for the Bayesian setting, which incorporates prior knowledge. This results in lower regret in practice, due to using the prior in the algorithm design, and also improved regret guarantees. Specifically, we study Gaussian bandits with {unknown heterogeneous reward variances}, and develop a Thompson sampling algorithm with prior-dependent Bayes regret bounds. We achieve lower regret with lower reward variances and more informative priors on them, which is precisely why we pay only for what is uncertain. This is the first result of its kind. Finally, we corroborate our theory with extensive experiments, which show the superiority of our variance-adaptive Bayesian algorithm over prior frequentist approaches. We also show that our approach is robust to model misspecification and can be applied with estimated priors.

We introduce a theoretical framework for sampling from unnormalized densities based on a smoothing scheme that uses an isotropic Gaussian kernel with a single fixed noise scale. We prove one can decompose sampling from a density (minimal assumptions made on the density) into a sequence of sampling from log-concave conditional densities via accumulation of noisy measurements with equal noise levels. Our construction is unique in that it keeps track of a history of samples, making it non-Markovian as a whole, but it is lightweight algorithmically as the history only shows up in the form of a running empirical mean of samples. Our sampling algorithm generalizes walk-jump sampling (Saremi & Hyv\"arinen, 2019). The "walk" phase becomes a (non-Markovian) chain of (log-concave) Markov chains. The "jump" from the accumulated measurements is obtained by empirical Bayes. We study our sampling algorithm quantitatively using the 2-Wasserstein metric and compare it with various Langevin MCMC algorithms. We also report a remarkable capacity of our algorithm to "tunnel" between modes of a distribution.

This paper studies the problem of embedding very large information networks into low-dimensional vector spaces, which is useful in many tasks such as visualization, node classification, and link prediction. Most existing graph embedding methods do not scale for real world information networks which usually contain millions of nodes. In this paper, we propose a novel network embedding method called the "LINE," which is suitable for arbitrary types of information networks: undirected, directed, and/or weighted. The method optimizes a carefully designed objective function that preserves both the local and global network structures. An edge-sampling algorithm is proposed that addresses the limitation of the classical stochastic gradient descent and improves both the effectiveness and the efficiency of the inference. Empirical experiments prove the effectiveness of the LINE on a variety of real-world information networks, including language networks, social networks, and citation networks. The algorithm is very efficient, which is able to learn the embedding of a network with millions of vertices and billions of edges in a few hours on a typical single machine. The source code of the LINE is available online.

Although weakly-supervised techniques can reduce the labeling effort, it is unclear whether a saliency model trained with weakly-supervised data (e.g., point annotation) can achieve the equivalent performance of its fully-supervised version. This paper attempts to answer this unexplored question by proving a hypothesis: there is a point-labeled dataset where saliency models trained on it can achieve equivalent performance when trained on the densely annotated dataset. To prove this conjecture, we proposed a novel yet effective adversarial trajectory-ensemble active learning (ATAL). Our contributions are three-fold: 1) Our proposed adversarial attack triggering uncertainty can conquer the overconfidence of existing active learning methods and accurately locate these uncertain pixels. {2)} Our proposed trajectory-ensemble uncertainty estimation method maintains the advantages of the ensemble networks while significantly reducing the computational cost. {3)} Our proposed relationship-aware diversity sampling algorithm can conquer oversampling while boosting performance. Experimental results show that our ATAL can find such a point-labeled dataset, where a saliency model trained on it obtained 97% -- 99% performance of its fully-supervised version with only ten annotated points per image.

We present CrossSum, a large-scale cross-lingual abstractive summarization dataset comprising 1.7 million article-summary samples in 1500+ language pairs. We create CrossSum by aligning identical articles written in different languages via cross-lingual retrieval from a multilingual summarization dataset. We propose a multi-stage data sampling algorithm to effectively train a cross-lingual summarization model capable of summarizing an article in any target language. We also propose LaSE, a new metric for automatically evaluating model-generated summaries and showing a strong correlation with ROUGE. Performance on ROUGE and LaSE indicate that pretrained models fine-tuned on CrossSum consistently outperform baseline models, even when the source and target language pairs are linguistically distant. To the best of our knowledge, CrossSum is the largest cross-lingual summarization dataset and the first-ever that does not rely solely on English as the pivot language. We are releasing the dataset, alignment and training scripts, and the models to spur future research on cross-lingual abstractive summarization. The resources can be found at https://github.com/csebuetnlp/CrossSum.

Face recognition has been an active and vital topic among computer vision community for a long time. Previous researches mainly focus on loss functions used for facial feature extraction network, among which the improvements of softmax-based loss functions greatly promote the performance of face recognition. However, the contradiction between the drastically increasing number of face identities and the shortage of GPU memories is gradually becoming irreconcilable. In this paper, we thoroughly analyze the optimization goal of softmax-based loss functions and the difficulty of training massive identities. We find that the importance of negative classes in softmax function in face representation learning is not as high as we previously thought. The experiment demonstrates no loss of accuracy when training with only 10\% randomly sampled classes for the softmax-based loss functions, compared with training with full classes using state-of-the-art models on mainstream benchmarks. We also implement a very efficient distributed sampling algorithm, taking into account model accuracy and training efficiency, which uses only eight NVIDIA RTX2080Ti to complete classification tasks with tens of millions of identities. The code of this paper has been made available https://github.com/deepinsight/insightface/tree/master/recognition/partial_fc.

There is a growing gap between the impressive results of deep image generative models and classical algorithms that offer theoretical guarantees. The former suffer from mode collapse or memorization issues, limiting their application to scientific data. The latter require restrictive assumptions such as log-concavity to escape the curse of dimensionality. We partially bridge this gap by introducing conditionally strongly log-concave (CSLC) models, which factorize the data distribution into a product of conditional probability distributions that are strongly log-concave. This factorization is obtained with orthogonal projectors adapted to the data distribution. It leads to efficient parameter estimation and sampling algorithms, with theoretical guarantees, although the data distribution is not globally log-concave. We show that several challenging multiscale processes are conditionally log-concave using wavelet packet orthogonal projectors. Numerical results are shown for physical fields such as the varphi^4 model and weak lensing convergence maps with higher resolution than in previous works.

Autoregressive sampling from large language models has led to state-of-the-art results in several natural language tasks. However, autoregressive sampling generates tokens one at a time making it slow, and even prohibitive in certain tasks. One way to speed up sampling is speculative decoding: use a small model to sample a draft (block or sequence of tokens), and then score all tokens in the draft by the large language model in parallel. A subset of the tokens in the draft are accepted (and the rest rejected) based on a statistical method to guarantee that the final output follows the distribution of the large model. In this work, we provide a principled understanding of speculative decoding through the lens of optimal transport (OT) with membership cost. This framework can be viewed as an extension of the well-known maximal-coupling problem. This new formulation enables us to generalize the speculative decoding method to allow for a set of k candidates at the token-level, which leads to an improved optimal membership cost. We show that the optimal draft selection algorithm (transport plan) can be computed via linear programming, whose best-known runtime is exponential in k. We then propose a valid draft selection algorithm whose acceptance probability is (1-1/e)-optimal multiplicatively. Moreover, it can be computed in time almost linear with size of domain of a single token. Using this new draft selection algorithm, we develop a new autoregressive sampling algorithm called SpecTr, which provides speedup in decoding while ensuring that there is no quality degradation in the decoded output. We experimentally demonstrate that for state-of-the-art large language models, the proposed approach achieves a wall clock speedup of 2.13X, a further 1.37X speedup over speculative decoding on standard benchmarks.

Recent advancements in text-guided diffusion models have unlocked powerful image manipulation capabilities. However, applying these methods to real images necessitates the inversion of the images into the domain of the pretrained diffusion model. Achieving faithful inversion remains a challenge, particularly for more recent models trained to generate images with a small number of denoising steps. In this work, we introduce an inversion method with a high quality-to-operation ratio, enhancing reconstruction accuracy without increasing the number of operations. Building on reversing the diffusion sampling process, our method employs an iterative renoising mechanism at each inversion sampling step. This mechanism refines the approximation of a predicted point along the forward diffusion trajectory, by iteratively applying the pretrained diffusion model, and averaging these predictions. We evaluate the performance of our ReNoise technique using various sampling algorithms and models, including recent accelerated diffusion models. Through comprehensive evaluations and comparisons, we show its effectiveness in terms of both accuracy and speed. Furthermore, we confirm that our method preserves editability by demonstrating text-driven image editing on real images.

Molecular docking is a key computational tool utilized to predict the binding conformations of small molecules to protein targets, which is fundamental in the design of novel drugs. Despite recent advancements in geometric deep learning-based approaches leading to improvements in blind docking efficiency, these methods have encountered notable challenges, such as limited generalization performance on unseen proteins, the inability to concurrently address the settings of blind docking and site-specific docking, and the frequent occurrence of physical implausibilities such as inter-molecular steric clash. In this study, we introduce DeltaDock, a robust and versatile framework designed for efficient molecular docking to overcome these challenges. DeltaDock operates in a two-step process: rapid initial complex structures sampling followed by multi-scale iterative refinement of the initial structures. In the initial stage, to sample accurate structures with high efficiency, we develop a ligand-dependent binding site prediction model founded on large protein models and graph neural networks. This model is then paired with GPU-accelerated sampling algorithms. The sampled structures are updated using a multi-scale iterative refinement module that captures both protein-ligand atom-atom interactions and residue-atom interactions in the following stage. Distinct from previous geometric deep learning methods that are conditioned on the blind docking setting, DeltaDock demonstrates superior performance in both blind docking and site-specific docking settings. Comprehensive experimental results reveal that DeltaDock consistently surpasses baseline methods in terms of docking accuracy. Furthermore, it displays remarkable generalization capabilities and proficiency for predicting physically valid structures, thereby attesting to its robustness and reliability in various scenarios.

Recent years have witnessed significant progress in developing efficient training and fast sampling approaches for diffusion models. A recent remarkable advancement is the use of stochastic differential equations (SDEs) to describe data perturbation and generative modeling in a unified mathematical framework. In this paper, we reveal several intriguing geometric structures of diffusion models and contribute a simple yet powerful interpretation to their sampling dynamics. Through carefully inspecting a popular variance-exploding SDE and its marginal-preserving ordinary differential equation (ODE) for sampling, we discover that the data distribution and the noise distribution are smoothly connected with an explicit, quasi-linear sampling trajectory, and another implicit denoising trajectory, which even converges faster in terms of visual quality. We also establish a theoretical relationship between the optimal ODE-based sampling and the classic mean-shift (mode-seeking) algorithm, with which we can characterize the asymptotic behavior of diffusion models and identify the score deviation. These new geometric observations enable us to improve previous sampling algorithms, re-examine latent interpolation, as well as re-explain the working principles of distillation-based fast sampling techniques.

We present a scalable and effective exploration strategy based on Thompson sampling for reinforcement learning (RL). One of the key shortcomings of existing Thompson sampling algorithms is the need to perform a Gaussian approximation of the posterior distribution, which is not a good surrogate in most practical settings. We instead directly sample the Q function from its posterior distribution, by using Langevin Monte Carlo, an efficient type of Markov Chain Monte Carlo (MCMC) method. Our method only needs to perform noisy gradient descent updates to learn the exact posterior distribution of the Q function, which makes our approach easy to deploy in deep RL. We provide a rigorous theoretical analysis for the proposed method and demonstrate that, in the linear Markov decision process (linear MDP) setting, it has a regret bound of O(d^{3/2}H^{3/2}T), where d is the dimension of the feature mapping, H is the planning horizon, and T is the total number of steps. We apply this approach to deep RL, by using Adam optimizer to perform gradient updates. Our approach achieves better or similar results compared with state-of-the-art deep RL algorithms on several challenging exploration tasks from the Atari57 suite.

Reinforcement learning (RL) tackles sequential decision-making problems by creating agents that interacts with their environment. However, existing algorithms often view these problem as static, focusing on point estimates for model parameters to maximize expected rewards, neglecting the stochastic dynamics of agent-environment interactions and the critical role of uncertainty quantification. Our research leverages the Kalman filtering paradigm to introduce a novel and scalable sampling algorithm called Langevinized Kalman Temporal-Difference (LKTD) for deep reinforcement learning. This algorithm, grounded in Stochastic Gradient Markov Chain Monte Carlo (SGMCMC), efficiently draws samples from the posterior distribution of deep neural network parameters. Under mild conditions, we prove that the posterior samples generated by the LKTD algorithm converge to a stationary distribution. This convergence not only enables us to quantify uncertainties associated with the value function and model parameters but also allows us to monitor these uncertainties during policy updates throughout the training phase. The LKTD algorithm paves the way for more robust and adaptable reinforcement learning approaches.

Reinforcement Learning algorithms that learn from human feedback (RLHF) need to be efficient in terms of statistical complexity, computational complexity, and query complexity. In this work, we consider the RLHF setting where the feedback is given in the format of preferences over pairs of trajectories. In the linear MDP model, using randomization in algorithm design, we present an algorithm that is sample efficient (i.e., has near-optimal worst-case regret bounds) and has polynomial running time (i.e., computational complexity is polynomial with respect to relevant parameters). Our algorithm further minimizes the query complexity through a novel randomized active learning procedure. In particular, our algorithm demonstrates a near-optimal tradeoff between the regret bound and the query complexity. To extend the results to more general nonlinear function approximation, we design a model-based randomized algorithm inspired by the idea of Thompson sampling. Our algorithm minimizes Bayesian regret bound and query complexity, again achieving a near-optimal tradeoff between these two quantities. Computation-wise, similar to the prior Thompson sampling algorithms under the regular RL setting, the main computation primitives of our algorithm are Bayesian supervised learning oracles which have been heavily investigated on the empirical side when applying Thompson sampling algorithms to RL benchmark problems.

Existing large language model-based code generation pipelines typically use beam search or sampling algorithms during the decoding process. Although the programs they generate achieve high token-matching-based scores, they often fail to compile or generate incorrect outputs. The main reason is that conventional Transformer decoding algorithms may not be the best choice for code generation. In this work, we propose a novel Transformer decoding algorithm, Planning-Guided Transformer Decoding (PG-TD), that uses a planning algorithm to do lookahead search and guide the Transformer to generate better programs. Specifically, instead of simply optimizing the likelihood of the generated sequences, the Transformer makes use of a planner to generate candidate programs and test them on public test cases. The Transformer can therefore make more informed decisions and generate tokens that will eventually lead to higher-quality programs. We also design a mechanism that shares information between the Transformer and the planner to make our algorithm computationally efficient. We empirically evaluate our framework with several large language models as backbones on public coding challenge benchmarks, showing that 1) it can generate programs that consistently achieve higher performance compared with competing baseline methods; 2) it enables controllable code generation, such as concise codes and highly-commented codes by optimizing modified objective.

When writing and talking, people sometimes pause to think. Although reasoning-focused works have often framed reasoning as a method of answering questions or completing agentic tasks, reasoning is implicit in almost all written text. For example, this applies to the steps not stated between the lines of a proof or to the theory of mind underlying a conversation. In the Self-Taught Reasoner (STaR, Zelikman et al. 2022), useful thinking is learned by inferring rationales from few-shot examples in question-answering and learning from those that lead to a correct answer. This is a highly constrained setting -- ideally, a language model could instead learn to infer unstated rationales in arbitrary text. We present Quiet-STaR, a generalization of STaR in which LMs learn to generate rationales at each token to explain future text, improving their predictions. We address key challenges, including 1) the computational cost of generating continuations, 2) the fact that the LM does not initially know how to generate or use internal thoughts, and 3) the need to predict beyond individual next tokens. To resolve these, we propose a tokenwise parallel sampling algorithm, using learnable tokens indicating a thought's start and end, and an extended teacher-forcing technique. Encouragingly, generated rationales disproportionately help model difficult-to-predict tokens and improve the LM's ability to directly answer difficult questions. In particular, after continued pretraining of an LM on a corpus of internet text with Quiet-STaR, we find zero-shot improvements on GSM8K (5.9%rightarrow10.9%) and CommonsenseQA (36.3%rightarrow47.2%) and observe a perplexity improvement of difficult tokens in natural text. Crucially, these improvements require no fine-tuning on these tasks. Quiet-STaR marks a step towards LMs that can learn to reason in a more general and scalable way.

We present microlux, which is a Jax-based code that can compute the binary microlensing light curve and its derivatives both efficiently and accurately. The key feature of microlux is the implementation of a modified version of the adaptive sampling algorithm that was originally proposed by V. Bozza to account for the finite-source effect most efficiently. The efficiency and accuracy of microlux have been verified across the relevant parameter space for binary microlensing. As a differentiable code, microlux makes it possible to apply gradient-based algorithms to the search and posterior estimation of the microlensing modeling. As an example, we use microlux to model a real microlensing event and infer the model posterior via both Fisher information matrix and Hamiltonian Monte Carlo, neither of which would have been possible without the access to accurate model gradients.

Tokenization is associated with many poorly understood shortcomings in language models (LMs), yet remains an important component for long sequence scaling purposes. This work studies how tokenization impacts model performance by analyzing and comparing the stochastic behavior of tokenized models with their byte-level, or token-free, counterparts. We discover that, even when the two models are statistically equivalent, their predictive distributions over the next byte can be substantially different, a phenomenon we term as "tokenization bias''. To fully characterize this phenomenon, we introduce the Byte-Token Representation Lemma, a framework that establishes a mapping between the learned token distribution and its equivalent byte-level distribution. From this result, we develop a next-byte sampling algorithm that eliminates tokenization bias without requiring further training or optimization. In other words, this enables zero-shot conversion of tokenized LMs into statistically equivalent token-free ones. We demonstrate its broad applicability with two use cases: fill-in-the-middle (FIM) tasks and model ensembles. In FIM tasks where input prompts may terminate mid-token, leading to out-of-distribution tokenization, our method mitigates performance degradation and achieves an approximately 18% improvement in FIM coding benchmarks, consistently outperforming the standard token healing fix. For model ensembles where each model employs a distinct vocabulary, our approach enables seamless integration, resulting in improved performance (up to 3.7%) over individual models across various standard baselines in reasoning, knowledge, and coding.

Recent advances in fast sampling methods for diffusion models have demonstrated significant potential to accelerate generation on image modalities. We apply these methods to 3-dimensional molecular conformations by building on the recently introduced GeoLDM equivariant latent diffusion model (Xu et al., 2023). We evaluate trade-offs between speed gains and quality loss, as measured by molecular conformation structural stability. We introduce Equivariant Latent Progressive Distillation, a fast sampling algorithm that preserves geometric equivariance and accelerates generation from latent diffusion models. Our experiments demonstrate up to 7.5x gains in sampling speed with limited degradation in molecular stability. These results suggest this accelerated sampling method has strong potential for high-throughput in silico molecular conformations screening in computational biochemistry, drug discovery, and life sciences applications.

A major bottleneck in training robust Human-Activity Recognition models (HAR) is the need for large-scale labeled sensor datasets. Because labeling large amounts of sensor data is an expensive task, unsupervised and semi-supervised learning techniques have emerged that can learn good features from the data without requiring any labels. In this paper, we extend this line of research and present a novel technique called Collaborative Self-Supervised Learning (ColloSSL) which leverages unlabeled data collected from multiple devices worn by a user to learn high-quality features of the data. A key insight that underpins the design of ColloSSL is that unlabeled sensor datasets simultaneously captured by multiple devices can be viewed as natural transformations of each other, and leveraged to generate a supervisory signal for representation learning. We present three technical innovations to extend conventional self-supervised learning algorithms to a multi-device setting: a Device Selection approach which selects positive and negative devices to enable contrastive learning, a Contrastive Sampling algorithm which samples positive and negative examples in a multi-device setting, and a loss function called Multi-view Contrastive Loss which extends standard contrastive loss to a multi-device setting. Our experimental results on three multi-device datasets show that ColloSSL outperforms both fully-supervised and semi-supervised learning techniques in majority of the experiment settings, resulting in an absolute increase of upto 7.9% in F_1 score compared to the best performing baselines. We also show that ColloSSL outperforms the fully-supervised methods in a low-data regime, by just using one-tenth of the available labeled data in the best case.

We present an approximate attention mechanism named HyperAttention to address the computational challenges posed by the growing complexity of long contexts used in Large Language Models (LLMs). Recent work suggests that in the worst-case scenario, quadratic time is necessary unless the entries of the attention matrix are bounded or the matrix has low stable rank. We introduce two parameters which measure: (1) the max column norm in the normalized attention matrix, and (2) the ratio of row norms in the unnormalized attention matrix after detecting and removing large entries. We use these fine-grained parameters to capture the hardness of the problem. Despite previous lower bounds, we are able to achieve a linear time sampling algorithm even when the matrix has unbounded entries or a large stable rank, provided the above parameters are small. HyperAttention features a modular design that easily accommodates integration of other fast low-level implementations, particularly FlashAttention. Empirically, employing Locality Sensitive Hashing (LSH) to identify large entries, HyperAttention outperforms existing methods, giving significant speed improvements compared to state-of-the-art solutions like FlashAttention. We validate the empirical performance of HyperAttention on a variety of different long-context length datasets. For example, HyperAttention makes the inference time of ChatGLM2 50\% faster on 32k context length while perplexity increases from 5.6 to 6.3. On larger context length, e.g., 131k, with causal masking, HyperAttention offers 5-fold speedup on a single attention layer.

Human evaluation is indispensable and inevitable for assessing the quality of texts generated by machine learning models or written by humans. However, human evaluation is very difficult to reproduce and its quality is notoriously unstable, hindering fair comparisons among different natural language processing (NLP) models and algorithms. Recently, large language models (LLMs) have demonstrated exceptional performance on unseen tasks when only the task instructions are provided. In this paper, we explore if such an ability of the LLMs can be used as an alternative to human evaluation. We present the LLMs with the exact same instructions, samples to be evaluated, and questions used to conduct human evaluation, and then ask the LLMs to generate responses to those questions; we dub this LLM evaluation. We use human evaluation and LLM evaluation to evaluate the texts in two NLP tasks: open-ended story generation and adversarial attacks. We show that the result of LLM evaluation is consistent with the results obtained by expert human evaluation: the texts rated higher by human experts are also rated higher by the LLMs. We also find that the results of LLM evaluation are stable over different formatting of the task instructions and the sampling algorithm used to generate the answer. We are the first to show the potential of using LLMs to assess the quality of texts and discuss the limitations and ethical considerations of LLM evaluation.

We propose a Monte Carlo sampler from the reverse diffusion process. Unlike the practice of diffusion models, where the intermediary updates -- the score functions -- are learned with a neural network, we transform the score matching problem into a mean estimation one. By estimating the means of the regularized posterior distributions, we derive a novel Monte Carlo sampling algorithm called reverse diffusion Monte Carlo (rdMC), which is distinct from the Markov chain Monte Carlo (MCMC) methods. We determine the sample size from the error tolerance and the properties of the posterior distribution to yield an algorithm that can approximately sample the target distribution with any desired accuracy. Additionally, we demonstrate and prove under suitable conditions that sampling with rdMC can be significantly faster than that with MCMC. For multi-modal target distributions such as those in Gaussian mixture models, rdMC greatly improves over the Langevin-style MCMC sampling methods both theoretically and in practice. The proposed rdMC method offers a new perspective and solution beyond classical MCMC algorithms for the challenging complex distributions.

In the last two years, text-to-image diffusion models have become extremely popular. As their quality and usage increase, a major concern has been the need for better output control. In addition to prompt engineering, one effective method to improve the controllability of diffusion models has been to condition them on additional modalities such as image style, depth map, or keypoints. This forms the basis of ControlNets or Adapters. When attempting to apply these methods to control human poses in outputs of text-to-image diffusion models, two main challenges have arisen. The first challenge is generating poses following a wide range of semantic text descriptions, for which previous methods involved searching for a pose within a dataset of (caption, pose) pairs. The second challenge is conditioning image generation on a specified pose while keeping both high aesthetic and high pose fidelity. In this article, we fix these two main issues by introducing a text-to-pose (T2P) generative model alongside a new sampling algorithm, and a new pose adapter that incorporates more pose keypoints for higher pose fidelity. Together, these two new state-of-the-art models enable, for the first time, a generative text-to-pose-to-image framework for higher pose control in diffusion models. We release all models and the code used for the experiments at https://github.com/clement-bonnet/text-to-pose.

We consider a contextual combinatorial bandit problem where in each round a learning agent selects a subset of arms and receives feedback on the selected arms according to their scores. The score of an arm is an unknown function of the arm's feature. Approximating this unknown score function with deep neural networks, we propose algorithms: Combinatorial Neural UCB (CN-UCB) and Combinatorial Neural Thompson Sampling (CN-TS). We prove that CN-UCB achieves mathcal{O}(d T) or mathcal{O}(tilde{d T K}) regret, where d is the effective dimension of a neural tangent kernel matrix, K is the size of a subset of arms, and T is the time horizon. For CN-TS, we adapt an optimistic sampling technique to ensure the optimism of the sampled combinatorial action, achieving a worst-case (frequentist) regret of mathcal{O}(d TK). To the best of our knowledge, these are the first combinatorial neural bandit algorithms with regret performance guarantees. In particular, CN-TS is the first Thompson sampling algorithm with the worst-case regret guarantees for the general contextual combinatorial bandit problem. The numerical experiments demonstrate the superior performances of our proposed algorithms.

Despite their ubiquity in language generation, it remains unknown why truncation sampling heuristics like nucleus sampling are so effective. We provide a theoretical explanation for the effectiveness of the truncation sampling by proving that truncation methods that discard tokens below some probability threshold (the most common type of truncation) can guarantee that all sampled tokens have nonzero true probability. However, thresholds are a coarse heuristic, and necessarily discard some tokens with nonzero true probability as well. In pursuit of a more precise sampling strategy, we show that we can leverage a known source of model errors, the softmax bottleneck, to prove that certain tokens have nonzero true probability, without relying on a threshold. Based on our findings, we develop an experimental truncation strategy and the present pilot studies demonstrating the promise of this type of algorithm. Our evaluations show that our method outperforms its threshold-based counterparts under automatic and human evaluation metrics for low-entropy (i.e., close to greedy) open-ended text generation. Our theoretical findings and pilot experiments provide both insight into why truncation sampling works, and make progress toward more expressive sampling algorithms that better surface the generative capabilities of large language models.

Supervised learning usually requires a large amount of labelled data. However, attaining ground-truth labels is costly for many tasks. Alternatively, weakly supervised methods learn with cheap weak signals that only approximately label some data. Many existing weakly supervised learning methods learn a deterministic function that estimates labels given the input data and weak signals. In this paper, we develop label learning flows (LLF), a general framework for weakly supervised learning problems. Our method is a generative model based on normalizing flows. The main idea of LLF is to optimize the conditional likelihoods of all possible labelings of the data within a constrained space defined by weak signals. We develop a training method for LLF that trains the conditional flow inversely and avoids estimating the labels. Once a model is trained, we can make predictions with a sampling algorithm. We apply LLF to three weakly supervised learning problems. Experiment results show that our method outperforms many baselines we compare against.

This article considers the popular MCMC method of unadjusted Langevin Monte Carlo (LMC) and provides a non-asymptotic analysis of its sampling error in 2-Wasserstein distance. The proof is based on a refinement of mean-square analysis in Li et al. (2019), and this refined framework automates the analysis of a large class of sampling algorithms based on discretizations of contractive SDEs. Using this framework, we establish an O(d/epsilon) mixing time bound for LMC, without warm start, under the common log-smooth and log-strongly-convex conditions, plus a growth condition on the 3rd-order derivative of the potential of target measures. This bound improves the best previously known O(d/epsilon) result and is optimal (in terms of order) in both dimension d and accuracy tolerance epsilon for target measures satisfying the aforementioned assumptions. Our theoretical analysis is further validated by numerical experiments.

Handling test-time unknown degradation is the major challenge in Blind Image Restoration (BIR), necessitating high model generalization. An effective strategy is to incorporate prior knowledge, either from human input or generative model. In this paper, we introduce Instant-reference Image Restoration (InstantIR), a novel diffusion-based BIR method which dynamically adjusts generation condition during inference. We first extract a compact representation of the input via a pre-trained vision encoder. At each generation step, this representation is used to decode current diffusion latent and instantiate it in the generative prior. The degraded image is then encoded with this reference, providing robust generation condition. We observe the variance of generative references fluctuate with degradation intensity, which we further leverage as an indicator for developing a sampling algorithm adaptive to input quality. Extensive experiments demonstrate InstantIR achieves state-of-the-art performance and offering outstanding visual quality. Through modulating generative references with textual description, InstantIR can restore extreme degradation and additionally feature creative restoration.

Inverse design refers to the problem of optimizing the input of an objective function in order to enact a target outcome. For many real-world engineering problems, the objective function takes the form of a simulator that predicts how the system state will evolve over time, and the design challenge is to optimize the initial conditions that lead to a target outcome. Recent developments in learned simulation have shown that graph neural networks (GNNs) can be used for accurate, efficient, differentiable estimation of simulator dynamics, and support high-quality design optimization with gradient- or sampling-based optimization procedures. However, optimizing designs from scratch requires many expensive model queries, and these procedures exhibit basic failures on either non-convex or high-dimensional problems.In this work, we show how denoising diffusion models (DDMs) can be used to solve inverse design problems efficiently and propose a particle sampling algorithm for further improving their efficiency. We perform experiments on a number of fluid dynamics design challenges, and find that our approach substantially reduces the number of calls to the simulator compared to standard techniques.

The quality of training data impacts the performance of pre-trained large language models (LMs). Given a fixed budget of tokens, we study how to best select data that leads to good downstream model performance across tasks. We develop a new framework based on a simple hypothesis: just as humans acquire interdependent skills in a deliberate order, language models also follow a natural order when learning a set of skills from their training data. If such an order exists, it can be utilized for improved understanding of LMs and for data-efficient training. Using this intuition, our framework formalizes the notion of a skill and of an ordered set of skills in terms of the associated data. First, using both synthetic and real data, we demonstrate that these ordered skill sets exist, and that their existence enables more advanced skills to be learned with less data when we train on their prerequisite skills. Second, using our proposed framework, we introduce an online data sampling algorithm, Skill-It, over mixtures of skills for both continual pre-training and fine-tuning regimes, where the objective is to efficiently learn multiple skills in the former and an individual skill in the latter. On the LEGO synthetic in the continual pre-training setting, Skill-It obtains 36.5 points higher accuracy than random sampling. On the Natural Instructions dataset in the fine-tuning setting, Skill-It reduces the validation loss on the target skill by 13.6% versus training on data associated with the target skill itself. We apply our skills framework on the recent RedPajama dataset to continually pre-train a 3B-parameter LM, achieving higher accuracy on the LM Evaluation Harness with 1B tokens than the baseline approach of sampling uniformly over data sources with 3B tokens.

We advance the study of incentivized bandit exploration, in which arm choices are viewed as recommendations and are required to be Bayesian incentive compatible. Recent work has shown under certain independence assumptions that after collecting enough initial samples, the popular Thompson sampling algorithm becomes incentive compatible. We give an analog of this result for linear bandits, where the independence of the prior is replaced by a natural convexity condition. This opens up the possibility of efficient and regret-optimal incentivized exploration in high-dimensional action spaces. In the semibandit model, we also improve the sample complexity for the pre-Thompson sampling phase of initial data collection.

We present SUGAR, a zero-shot method for subject-driven video customization. Given an input image, SUGAR is capable of generating videos for the subject contained in the image and aligning the generation with arbitrary visual attributes such as style and motion specified by user-input text. Unlike previous methods, which require test-time fine-tuning or fail to generate text-aligned videos, SUGAR achieves superior results without the need for extra cost at test-time. To enable zero-shot capability, we introduce a scalable pipeline to construct synthetic dataset which is specifically designed for subject-driven customization, leading to 2.5 millions of image-video-text triplets. Additionally, we propose several methods to enhance our model, including special attention designs, improved training strategies, and a refined sampling algorithm. Extensive experiments are conducted. Compared to previous methods, SUGAR achieves state-of-the-art results in identity preservation, video dynamics, and video-text alignment for subject-driven video customization, demonstrating the effectiveness of our proposed method.

Efficiently training a multi-task neural solver for various combinatorial optimization problems (COPs) has been less studied so far. In this paper, we propose a general and efficient training paradigm based on multi-armed bandits to deliver a unified combinarotial multi-task neural solver. To this end, we resort to the theoretical loss decomposition for multiple tasks under an encoder-decoder framework, which enables more efficient training via proper bandit task-sampling algorithms through an intra-task influence matrix. Our method achieves much higher overall performance with either limited training budgets or the same training epochs, compared to standard training schedules, which can be promising for advising efficient training of other multi-task large models. Additionally, the influence matrix can provide empirical evidence of some common practices in the area of learning to optimize, which in turn supports the validity of our approach.

While both agent interaction and personalisation are vibrant topics in research on large language models (LLMs), there has been limited focus on the effect of language interaction on the behaviour of persona-conditioned LLM agents. Such an endeavour is important to ensure that agents remain consistent to their assigned traits yet are able to engage in open, naturalistic dialogues. In our experiments, we condition GPT-3.5 on personality profiles through prompting and create a two-group population of LLM agents using a simple variability-inducing sampling algorithm. We then administer personality tests and submit the agents to a collaborative writing task, finding that different profiles exhibit different degrees of personality consistency and linguistic alignment to their conversational partners. Our study seeks to lay the groundwork for better understanding of dialogue-based interaction between LLMs and highlights the need for new approaches to crafting robust, more human-like LLM personas for interactive environments.

Spreadsheet table detection is the task of detecting all tables on a given sheet and locating their respective ranges. Automatic table detection is a key enabling technique and an initial step in spreadsheet data intelligence. However, the detection task is challenged by the diversity of table structures and table layouts on the spreadsheet. Considering the analogy between a cell matrix as spreadsheet and a pixel matrix as image, and encouraged by the successful application of Convolutional Neural Networks (CNN) in computer vision, we have developed TableSense, a novel end-to-end framework for spreadsheet table detection. First, we devise an effective cell featurization scheme to better leverage the rich information in each cell; second, we develop an enhanced convolutional neural network model for table detection to meet the domain-specific requirement on precise table boundary detection; third, we propose an effective uncertainty metric to guide an active learning based smart sampling algorithm, which enables the efficient build-up of a training dataset with 22,176 tables on 10,220 sheets with broad coverage of diverse table structures and layouts. Our evaluation shows that TableSense is highly effective with 91.3\% recall and 86.5\% precision in EoB-2 metric, a significant improvement over both the current detection algorithm that are used in commodity spreadsheet tools and state-of-the-art convolutional neural networks in computer vision.

Sampling-based algorithms, which eliminate ''unimportant'' computations during forward and/or back propagation (BP), offer potential solutions to accelerate neural network training. However, since sampling introduces approximations to training, such algorithms may not consistently maintain accuracy across various tasks. In this work, we introduce a variance-controlled adaptive sampling (VCAS) method designed to accelerate BP. VCAS computes an unbiased stochastic gradient with fine-grained layerwise importance sampling in data dimension for activation gradient calculation and leverage score sampling in token dimension for weight gradient calculation. To preserve accuracy, we control the additional variance by learning the sample ratio jointly with model parameters during training. We assessed VCAS on multiple fine-tuning and pre-training tasks in both vision and natural language domains. On all the tasks, VCAS can preserve the original training loss trajectory and validation accuracy with an up to 73.87% FLOPs reduction of BP and 49.58% FLOPs reduction of the whole training process. The implementation is available at https://github.com/thu-ml/VCAS .

Despite the success of physics-informed neural networks (PINNs) in approximating partial differential equations (PDEs), PINNs can sometimes fail to converge to the correct solution in problems involving complicated PDEs. This is reflected in several recent studies on characterizing the "failure modes" of PINNs, although a thorough understanding of the connection between PINN failure modes and sampling strategies is missing. In this paper, we provide a novel perspective of failure modes of PINNs by hypothesizing that training PINNs relies on successful "propagation" of solution from initial and/or boundary condition points to interior points. We show that PINNs with poor sampling strategies can get stuck at trivial solutions if there are propagation failures, characterized by highly imbalanced PDE residual fields. To mitigate propagation failures, we propose a novel Retain-Resample-Release sampling (R3) algorithm that can incrementally accumulate collocation points in regions of high PDE residuals with little to no computational overhead. We provide an extension of R3 sampling to respect the principle of causality while solving time-dependent PDEs. We theoretically analyze the behavior of R3 sampling and empirically demonstrate its efficacy and efficiency in comparison with baselines on a variety of PDE problems.

The Lucas-Kanade (LK) method is a classic iterative homography estimation algorithm for image alignment, but often suffers from poor local optimality especially when image pairs have large distortions. To address this challenge, in this paper we propose a novel Deep Star-Convexified Lucas-Kanade (PRISE) method for multimodel image alignment by introducing strongly star-convex constraints into the optimization problem. Our basic idea is to enforce the neural network to approximately learn a star-convex loss landscape around the ground truth give any data to facilitate the convergence of the LK method to the ground truth through the high dimensional space defined by the network. This leads to a minimax learning problem, with contrastive (hinge) losses due to the definition of strong star-convexity that are appended to the original loss for training. We also provide an efficient sampling based algorithm to leverage the training cost, as well as some analysis on the quality of the solutions from PRISE. We further evaluate our approach on benchmark datasets such as MSCOCO, GoogleEarth, and GoogleMap, and demonstrate state-of-the-art results, especially for small pixel errors. Code can be downloaded from https://github.com/Zhang-VISLab.

In recent years, the increasing demand for dynamic 3D assets in design and gaming applications has given rise to powerful generative pipelines capable of synthesizing high-quality 4D objects. Previous methods generally rely on score distillation sampling (SDS) algorithm to infer the unseen views and motion of 4D objects, thus leading to unsatisfactory results with defects like over-saturation and Janus problem. Therefore, inspired by recent progress of video diffusion models, we propose to optimize a 4D representation by explicitly generating multi-view videos from one input image. However, it is far from trivial to handle practical challenges faced by such a pipeline, including dramatic temporal inconsistency, inter-frame geometry and texture diversity, and semantic defects brought by video generation results. To address these issues, we propose DG4D, a novel multi-stage framework that generates high-quality and consistent 4D assets without score distillation. Specifically, collaborative techniques and solutions are developed, including an attention injection strategy to synthesize temporal-consistent multi-view videos, a robust and efficient dynamic reconstruction method based on Gaussian Splatting, and a refinement stage with diffusion prior for semantic restoration. The qualitative results and user preference study demonstrate that our framework outperforms the baselines in generation quality by a considerable margin. Code will be released at https://github.com/jasongzy/EG4D.

The increased demand for 3D data in AR/VR, robotics and gaming applications, gave rise to powerful generative pipelines capable of synthesizing high-quality 3D objects. Most of these models rely on the Score Distillation Sampling (SDS) algorithm to optimize a 3D representation such that the rendered image maintains a high likelihood as evaluated by a pre-trained diffusion model. However, finding a correct mode in the high-dimensional distribution produced by the diffusion model is challenging and often leads to issues such as over-saturation, over-smoothing, and Janus-like artifacts. In this paper, we propose a novel learning paradigm for 3D synthesis that utilizes pre-trained diffusion models. Instead of focusing on mode-seeking, our method directly models the distribution discrepancy between multi-view renderings and diffusion priors in an adversarial manner, which unlocks the generation of high-fidelity and photorealistic 3D content, conditioned on a single image and prompt. Moreover, by harnessing the latent space of GANs and expressive diffusion model priors, our method facilitates a wide variety of 3D applications including single-view reconstruction, high diversity generation and continuous 3D interpolation in the open domain. The experiments demonstrate the superiority of our pipeline compared to previous works in terms of generation quality and diversity.

Robust estimation is a crucial and still challenging task, which involves estimating model parameters in noisy environments. Although conventional sampling consensus-based algorithms sample several times to achieve robustness, these algorithms cannot use data features and historical information effectively. In this paper, we propose RLSAC, a novel Reinforcement Learning enhanced SAmple Consensus framework for end-to-end robust estimation. RLSAC employs a graph neural network to utilize both data and memory features to guide exploring directions for sampling the next minimum set. The feedback of downstream tasks serves as the reward for unsupervised training. Therefore, RLSAC can avoid differentiating to learn the features and the feedback of downstream tasks for end-to-end robust estimation. In addition, RLSAC integrates a state transition module that encodes both data and memory features. Our experimental results demonstrate that RLSAC can learn from features to gradually explore a better hypothesis. Through analysis, it is apparent that RLSAC can be easily transferred to other sampling consensus-based robust estimation tasks. To the best of our knowledge, RLSAC is also the first method that uses reinforcement learning to sample consensus for end-to-end robust estimation. We release our codes at https://github.com/IRMVLab/RLSAC.

In recent months, Language Models (LMs) have become a part of daily discourse, with focus on OpenAI and the potential of Artificial General Intelligence (AGI). Furthermore, the leaking of LLama's weights to the public has led to an influx of innovations demonstrating the impressive capabilities of generative LMs. While we believe that AGI is still a distant goal, we recognize the potential of LMs in solving tasks such as searching complex documents, compiling reports with basic analysis, and providing assistance in problem-solving. In this paper, we propose formalizing the execution model of language models. We investigate current execution models, to find that this formalism has received little attention, and present our contribution: the first formalized execution model for LMs. We introduce a new algorithm for sampling the predictions of LMs, which we use to build a reliable and inspectable execution model. We introduce a low-level language to write "cognitive program" for this execution model. We hope to shed light on the need for execution models for LMs and encourage further research in this area.

Invertible convolutions have been an essential element for building expressive normalizing flow-based generative models since their introduction in Glow. Several attempts have been made to design invertible k times k convolutions that are efficient in training and sampling passes. Though these attempts have improved the expressivity and sampling efficiency, they severely lagged behind Glow which used only 1 times 1 convolutions in terms of sampling time. Also, many of the approaches mask a large number of parameters of the underlying convolution, resulting in lower expressivity on a fixed run-time budget. We propose a k times k convolutional layer and Deep Normalizing Flow architecture which i.) has a fast parallel inversion algorithm with running time O(n k^2) (n is height and width of the input image and k is kernel size), ii.) masks the minimal amount of learnable parameters in a layer. iii.) gives better forward pass and sampling times comparable to other k times k convolution-based models on real-world benchmarks. We provide an implementation of the proposed parallel algorithm for sampling using our invertible convolutions on GPUs. Benchmarks on CIFAR-10, ImageNet, and CelebA datasets show comparable performance to previous works regarding bits per dimension while significantly improving the sampling time.

We propose efficient Langevin Monte Carlo algorithms for sampling distributions with nonsmooth convex composite potentials, which is the sum of a continuously differentiable function and a possibly nonsmooth function. We devise such algorithms leveraging recent advances in convex analysis and optimization methods involving Bregman divergences, namely the Bregman--Moreau envelopes and the Bregman proximity operators, and in the Langevin Monte Carlo algorithms reminiscent of mirror descent. The proposed algorithms extend existing Langevin Monte Carlo algorithms in two aspects -- the ability to sample nonsmooth distributions with mirror descent-like algorithms, and the use of the more general Bregman--Moreau envelope in place of the Moreau envelope as a smooth approximation of the nonsmooth part of the potential. A particular case of the proposed scheme is reminiscent of the Bregman proximal gradient algorithm. The efficiency of the proposed methodology is illustrated with various sampling tasks at which existing Langevin Monte Carlo methods are known to perform poorly.

Latent variable models (LVMs) with discrete compositional latents are an important but challenging setting due to a combinatorially large number of possible configurations of the latents. A key tradeoff in modeling the posteriors over latents is between expressivity and tractable optimization. For algorithms based on expectation-maximization (EM), the E-step is often intractable without restrictive approximations to the posterior. We propose the use of GFlowNets, algorithms for sampling from an unnormalized density by learning a stochastic policy for sequential construction of samples, for this intractable E-step. By training GFlowNets to sample from the posterior over latents, we take advantage of their strengths as amortized variational inference algorithms for complex distributions over discrete structures. Our approach, GFlowNet-EM, enables the training of expressive LVMs with discrete compositional latents, as shown by experiments on non-context-free grammar induction and on images using discrete variational autoencoders (VAEs) without conditional independence enforced in the encoder.

State-of-the-art supervised NLP models achieve high accuracy but are also susceptible to failures on inputs from low-data regimes, such as domains that are not represented in training data. As an approximation to collecting ground-truth labels for the specific domain, we study the use of large language models (LLMs) for annotating inputs and improving the generalization of NLP models. Specifically, given a budget for LLM annotations, we present an algorithm for sampling the most informative inputs to annotate and retrain the NLP model. We find that popular active learning strategies such as uncertainty-based sampling do not work well. Instead, we propose a sampling strategy based on the difference in prediction scores between the base model and the finetuned NLP model, utilizing the fact that most NLP models are finetuned from a base model. Experiments with classification (semantic similarity) and ranking (semantic search) tasks show that our sampling strategy leads to significant gains in accuracy for both the training and target domains.

Recently, stable diffusion (SD) models have typically flourished in the field of image synthesis and personalized editing, with a range of photorealistic and unprecedented images being successfully generated. As a result, widespread interest has been ignited to develop and use various SD-based tools for visual content creation. However, the exposure of AI-created content on public platforms could raise both legal and ethical risks. In this regard, the traditional methods of adding watermarks to the already generated images (i.e. post-processing) may face a dilemma (e.g., being erased or modified) in terms of copyright protection and content monitoring, since the powerful image inversion and text-to-image editing techniques have been widely explored in SD-based methods. In this work, we propose a Safe and high-traceable Stable Diffusion framework (namely Safe-SD) to adaptively implant the graphical watermarks (e.g., QR code) into the imperceptible structure-related pixels during the generative diffusion process for supporting text-driven invisible watermarking and detection. Different from the previous high-cost injection-then-detection training framework, we design a simple and unified architecture, which makes it possible to simultaneously train watermark injection and detection in a single network, greatly improving the efficiency and convenience of use. Moreover, to further support text-driven generative watermarking and deeply explore its robustness and high-traceability, we elaborately design lambda sampling and encryption algorithm to fine-tune a latent diffuser wrapped by a VAE for balancing high-fidelity image synthesis and high-traceable watermark detection. We present our quantitative and qualitative results on two representative datasets LSUN, COCO and FFHQ, demonstrating state-of-the-art performance of Safe-SD and showing it significantly outperforms the previous approaches.

We study the problem of approximate sampling from non-log-concave distributions, e.g., Gaussian mixtures, which is often challenging even in low dimensions due to their multimodality. We focus on performing this task via Markov chain Monte Carlo (MCMC) methods derived from discretizations of the overdamped Langevin diffusions, which are commonly known as Langevin Monte Carlo algorithms. Furthermore, we are also interested in two nonsmooth cases for which a large class of proximal MCMC methods have been developed: (i) a nonsmooth prior is considered with a Gaussian mixture likelihood; (ii) a Laplacian mixture distribution. Such nonsmooth and non-log-concave sampling tasks arise from a wide range of applications to Bayesian inference and imaging inverse problems such as image deconvolution. We perform numerical simulations to compare the performance of most commonly used Langevin Monte Carlo algorithms.

Despite remarkable successes, deep reinforcement learning algorithms remain sample inefficient: they require an enormous amount of trial and error to find good policies. Model-based algorithms promise sample efficiency by building an environment model that can be used for planning. Posterior Sampling for Reinforcement Learning is such a model-based algorithm that has attracted significant interest due to its performance in the tabular setting. This paper introduces Posterior Sampling for Deep Reinforcement Learning (PSDRL), the first truly scalable approximation of Posterior Sampling for Reinforcement Learning that retains its model-based essence. PSDRL combines efficient uncertainty quantification over latent state space models with a specially tailored continual planning algorithm based on value-function approximation. Extensive experiments on the Atari benchmark show that PSDRL significantly outperforms previous state-of-the-art attempts at scaling up posterior sampling while being competitive with a state-of-the-art (model-based) reinforcement learning method, both in sample efficiency and computational efficiency.

We present speculative sampling, an algorithm for accelerating transformer decoding by enabling the generation of multiple tokens from each transformer call. Our algorithm relies on the observation that the latency of parallel scoring of short continuations, generated by a faster but less powerful draft model, is comparable to that of sampling a single token from the larger target model. This is combined with a novel modified rejection sampling scheme which preserves the distribution of the target model within hardware numerics. We benchmark speculative sampling with Chinchilla, a 70 billion parameter language model, achieving a 2-2.5x decoding speedup in a distributed setup, without compromising the sample quality or making modifications to the model itself.

The best neural architecture for a given machine learning problem depends on many factors: not only the complexity and structure of the dataset, but also on resource constraints including latency, compute, energy consumption, etc. Neural architecture search (NAS) for tabular datasets is an important but under-explored problem. Previous NAS algorithms designed for image search spaces incorporate resource constraints directly into the reinforcement learning (RL) rewards. However, for NAS on tabular datasets, this protocol often discovers suboptimal architectures. This paper develops TabNAS, a new and more effective approach to handle resource constraints in tabular NAS using an RL controller motivated by the idea of rejection sampling. TabNAS immediately discards any architecture that violates the resource constraints without training or learning from that architecture. TabNAS uses a Monte-Carlo-based correction to the RL policy gradient update to account for this extra filtering step. Results on several tabular datasets demonstrate the superiority of TabNAS over previous reward-shaping methods: it finds better models that obey the constraints.

A growing body of research has demonstrated the inability of NLP models to generalize compositionally and has tried to alleviate it through specialized architectures, training schemes, and data augmentation, among other approaches. In this work, we study a different approach: training on instances with diverse structures. We propose a model-agnostic algorithm for subsampling such sets of instances from a labeled instance pool with structured outputs. Evaluating on both compositional template splits and traditional IID splits of 5 semantic parsing datasets of varying complexity, we show that structurally diverse training using our algorithm leads to comparable or better generalization than prior algorithms in 9 out of 10 dataset-split type pairs. In general, we find structural diversity to consistently improve sample efficiency compared to random train sets. Moreover, we show that structurally diverse sampling yields comprehensive test sets that are a lot more challenging than IID test sets. Finally, we provide two explanations for improved generalization from diverse train sets: 1) improved coverage of output substructures, and 2) a reduction in spurious correlations between these substructures.

Given a (machine learning) classifier and a collection of unlabeled data, how can we efficiently identify misclassification patterns presented in this dataset? To address this problem, we propose a human-machine collaborative framework that consists of a team of human annotators and a sequential recommendation algorithm. The recommendation algorithm is conceptualized as a stochastic sampler that, in each round, queries the annotators a subset of samples for their true labels and obtains the feedback information on whether the samples are misclassified. The sampling mechanism needs to balance between discovering new patterns of misclassification (exploration) and confirming the potential patterns of classification (exploitation). We construct a determinantal point process, whose intensity balances the exploration-exploitation trade-off through the weighted update of the posterior at each round to form the generator of the stochastic sampler. The numerical results empirically demonstrate the competitive performance of our framework on multiple datasets at various signal-to-noise ratios.

We present a new algorithm to optimize distributions defined implicitly by parameterized stochastic diffusions. Doing so allows us to modify the outcome distribution of sampling processes by optimizing over their parameters. We introduce a general framework for first-order optimization of these processes, that performs jointly, in a single loop, optimization and sampling steps. This approach is inspired by recent advances in bilevel optimization and automatic implicit differentiation, leveraging the point of view of sampling as optimization over the space of probability distributions. We provide theoretical guarantees on the performance of our method, as well as experimental results demonstrating its effectiveness in real-world settings.

Deep learning in general domains has constantly been extended to domain-specific tasks requiring the recognition of fine-grained characteristics. However, real-world applications for fine-grained tasks suffer from two challenges: a high reliance on expert knowledge for annotation and necessity of a versatile model for various downstream tasks in a specific domain (e.g., prediction of categories, bounding boxes, or pixel-wise annotations). Fortunately, the recent self-supervised learning (SSL) is a promising approach to pretrain a model without annotations, serving as an effective initialization for any downstream tasks. Since SSL does not rely on the presence of annotation, in general, it utilizes the large-scale unlabeled dataset, referred to as an open-set. In this sense, we introduce a novel Open-Set Self-Supervised Learning problem under the assumption that a large-scale unlabeled open-set is available, as well as the fine-grained target dataset, during a pretraining phase. In our problem setup, it is crucial to consider the distribution mismatch between the open-set and target dataset. Hence, we propose SimCore algorithm to sample a coreset, the subset of an open-set that has a minimum distance to the target dataset in the latent space. We demonstrate that SimCore significantly improves representation learning performance through extensive experimental settings, including eleven fine-grained datasets and seven open-sets in various downstream tasks.

Multimodal large language models (MLLMs) have enabled open-world visual understanding by injecting visual input as extra tokens into large language models (LLMs) as contexts. However, when the visual input changes from a single image to a long video, the above paradigm encounters difficulty because the vast amount of video tokens has significantly exceeded the maximal capacity of MLLMs. Therefore, existing video-based MLLMs are mostly established upon sampling a small portion of tokens from input data, which can cause key information to be lost and thus produce incorrect answers. This paper presents a simple yet effective algorithm named Adaptive Keyframe Sampling (AKS). It inserts a plug-and-play module known as keyframe selection, which aims to maximize the useful information with a fixed number of video tokens. We formulate keyframe selection as an optimization involving (1) the relevance between the keyframes and the prompt, and (2) the coverage of the keyframes over the video, and present an adaptive algorithm to approximate the best solution. Experiments on two long video understanding benchmarks validate that Adaptive Keyframe Sampling improves video QA accuracy (beyond strong baselines) upon selecting informative keyframes. Our study reveals the importance of information pre-filtering in video-based MLLMs. Code is available at https://github.com/ncTimTang/AKS.

Posterior sampling has been shown to be a powerful Bayesian approach for solving imaging inverse problems. The recent plug-and-play unadjusted Langevin algorithm (PnP-ULA) has emerged as a promising method for Monte Carlo sampling and minimum mean squared error (MMSE) estimation by combining physical measurement models with deep-learning priors specified using image denoisers. However, the intricate relationship between the sampling distribution of PnP-ULA and the mismatched data-fidelity and denoiser has not been theoretically analyzed. We address this gap by proposing a posterior-L2 pseudometric and using it to quantify an explicit error bound for PnP-ULA under mismatched posterior distribution. We numerically validate our theory on several inverse problems such as sampling from Gaussian mixture models and image deblurring. Our results suggest that the sensitivity of the sampling distribution of PnP-ULA to a mismatch in the measurement model and the denoiser can be precisely characterized.

Contrastive learning has been widely studied in sentence representation learning. However, earlier works mainly focus on the construction of positive examples, while in-batch samples are often simply treated as negative examples. This approach overlooks the importance of selecting appropriate negative examples, potentially leading to a scarcity of hard negatives and the inclusion of false negatives. To address these issues, we propose ClusterNS (Clustering-aware Negative Sampling), a novel method that incorporates cluster information into contrastive learning for unsupervised sentence representation learning. We apply a modified K-means clustering algorithm to supply hard negatives and recognize in-batch false negatives during training, aiming to solve the two issues in one unified framework. Experiments on semantic textual similarity (STS) tasks demonstrate that our proposed ClusterNS compares favorably with baselines in unsupervised sentence representation learning. Our code has been made publicly available.

We combine beam search with the probabilistic pruning technique of nucleus sampling to create two deterministic nucleus search algorithms for natural language generation. The first algorithm, p-exact search, locally prunes the next-token distribution and performs an exact search over the remaining space. The second algorithm, dynamic beam search, shrinks and expands the beam size according to the entropy of the candidate's probability distribution. Despite the probabilistic intuition behind nucleus search, experiments on machine translation and summarization benchmarks show that both algorithms reach the same performance levels as standard beam search.

Neural text decoding is important for generating high-quality texts using language models. To generate high-quality text, popular decoding algorithms like top-k, top-p (nucleus), and temperature-based sampling truncate or distort the unreliable low probability tail of the language model. Though these methods generate high-quality text after parameter tuning, they are ad hoc. Not much is known about the control they provide over the statistics of the output, which is important since recent reports show text quality is highest for a specific range of likelihoods. Here, first we provide a theoretical analysis of perplexity in top-k, top-p, and temperature sampling, finding that cross-entropy behaves approximately linearly as a function of p in top-p sampling whereas it is a nonlinear function of k in top-k sampling, under Zipfian statistics. We use this analysis to design a feedback-based adaptive top-k text decoding algorithm called mirostat that generates text (of any length) with a predetermined value of perplexity, and thereby high-quality text without any tuning. Experiments show that for low values of k and p in top-k and top-p sampling, perplexity drops significantly with generated text length, which is also correlated with excessive repetitions in the text (the boredom trap). On the other hand, for large values of k and p, we find that perplexity increases with generated text length, which is correlated with incoherence in the text (confusion trap). Mirostat avoids both traps: experiments show that cross-entropy has a near-linear relation with repetition in generated text. This relation is almost independent of the sampling method but slightly dependent on the model used. Hence, for a given language model, control over perplexity also gives control over repetitions. Experiments with human raters for fluency, coherence, and quality further verify our findings.

Neural architecture search (NAS) has shown great promise in designing state-of-the-art (SOTA) models that are both accurate and efficient. Recently, two-stage NAS, e.g. BigNAS, decouples the model training and searching process and achieves remarkable search efficiency and accuracy. Two-stage NAS requires sampling from the search space during training, which directly impacts the accuracy of the final searched models. While uniform sampling has been widely used for its simplicity, it is agnostic of the model performance Pareto front, which is the main focus in the search process, and thus, misses opportunities to further improve the model accuracy. In this work, we propose AttentiveNAS that focuses on improving the sampling strategy to achieve better performance Pareto. We also propose algorithms to efficiently and effectively identify the networks on the Pareto during training. Without extra re-training or post-processing, we can simultaneously obtain a large number of networks across a wide range of FLOPs. Our discovered model family, AttentiveNAS models, achieves top-1 accuracy from 77.3% to 80.7% on ImageNet, and outperforms SOTA models, including BigNAS and Once-for-All networks. We also achieve ImageNet accuracy of 80.1% with only 491 MFLOPs. Our training code and pretrained models are available at https://github.com/facebookresearch/AttentiveNAS.

Recent methods such as Score Distillation Sampling (SDS) and Variational Score Distillation (VSD) using 2D diffusion models for text-to-3D generation have demonstrated impressive generation quality. However, the long generation time of such algorithms significantly degrades the user experience. To tackle this problem, we propose DreamPropeller, a drop-in acceleration algorithm that can be wrapped around any existing text-to-3D generation pipeline based on score distillation. Our framework generalizes Picard iterations, a classical algorithm for parallel sampling an ODE path, and can account for non-ODE paths such as momentum-based gradient updates and changes in dimensions during the optimization process as in many cases of 3D generation. We show that our algorithm trades parallel compute for wallclock time and empirically achieves up to 4.7x speedup with a negligible drop in generation quality for all tested frameworks.

Aligning Large Language Models (LLMs) to cater to different human preferences, learning new skills, and unlearning harmful behavior is an important problem. Search-based methods, such as Best-of-N or Monte-Carlo Tree Search, are performant, but impractical for LLM adaptation due to their high inference cost. On the other hand, using Reinforcement Learning (RL) for adaptation is computationally efficient, but performs worse due to the optimization challenges in co-training the value function and the policy. We present a new framework for reward optimization, Value Augmented Sampling (VAS), that can maximize different reward functions using data sampled from only the initial, frozen LLM. VAS solves for the optimal reward-maximizing policy without co-training the policy and the value function, making the optimization stable, outperforming established baselines, such as PPO and DPO, on standard benchmarks, and achieving comparable results to Best-of-128 with lower inference cost. Unlike existing RL methods that require changing the weights of the LLM, VAS does not require access to the weights of the pre-trained LLM. Thus, it can even adapt LLMs (e.g., ChatGPT), which are available only as APIs. In addition, our algorithm unlocks the new capability of composing several rewards and controlling the extent of each one during deployment time, paving the road ahead for the future of aligned, personalized LLMs.

Many machine learning applications require operating on a spatially distributed dataset. Despite technological advances, privacy considerations and communication constraints may prevent gathering the entire dataset in a central unit. In this paper, we propose a distributed sampling scheme based on the alternating direction method of multipliers, which is commonly used in the optimization literature due to its fast convergence. In contrast to distributed optimization, distributed sampling allows for uncertainty quantification in Bayesian inference tasks. We provide both theoretical guarantees of our algorithm's convergence and experimental evidence of its superiority to the state-of-the-art. For our theoretical results, we use convex optimization tools to establish a fundamental inequality on the generated local sample iterates. This inequality enables us to show convergence of the distribution associated with these iterates to the underlying target distribution in Wasserstein distance. In simulation, we deploy our algorithm on linear and logistic regression tasks and illustrate its fast convergence compared to existing gradient-based methods.

Point cloud sampling is a less explored research topic for this data representation. The most commonly used sampling methods are still classical random sampling and farthest point sampling. With the development of neural networks, various methods have been proposed to sample point clouds in a task-based learning manner. However, these methods are mostly generative-based, rather than selecting points directly using mathematical statistics. Inspired by the Canny edge detection algorithm for images and with the help of the attention mechanism, this paper proposes a non-generative Attention-based Point cloud Edge Sampling method (APES), which captures salient points in the point cloud outline. Both qualitative and quantitative experimental results show the superior performance of our sampling method on common benchmark tasks.

Polar slice sampling (Roberts & Rosenthal, 2002) is a Markov chain approach for approximate sampling of distributions that is difficult, if not impossible, to implement efficiently, but behaves provably well with respect to the dimension. By updating the directional and radial components of chain iterates separately, we obtain a family of samplers that mimic polar slice sampling, and yet can be implemented efficiently. Numerical experiments in a variety of settings indicate that our proposed algorithm outperforms the two most closely related approaches, elliptical slice sampling (Murray et al., 2010) and hit-and-run uniform slice sampling (MacKay, 2003). We prove the well-definedness and convergence of our methods under suitable assumptions on the target distribution.

We give a quantum algorithm for computing an epsilon-approximate Nash equilibrium of a zero-sum game in a m times n payoff matrix with bounded entries. Given a standard quantum oracle for accessing the payoff matrix our algorithm runs in time O(m + ncdot epsilon^{-2.5} + epsilon^{-3}) and outputs a classical representation of the epsilon-approximate Nash equilibrium. This improves upon the best prior quantum runtime of O(m + n cdot epsilon^{-3}) obtained by [vAG19] and the classic O((m + n) cdot epsilon^{-2}) runtime due to [GK95] whenever epsilon = Omega((m +n)^{-1}). We obtain this result by designing new quantum data structures for efficiently sampling from a slowly-changing Gibbs distribution.

Transformer-based models are widely used in natural language processing (NLP). Central to the transformer model is the self-attention mechanism, which captures the interactions of token pairs in the input sequences and depends quadratically on the sequence length. Training such models on longer sequences is expensive. In this paper, we show that a Bernoulli sampling attention mechanism based on Locality Sensitive Hashing (LSH), decreases the quadratic complexity of such models to linear. We bypass the quadratic cost by considering self-attention as a sum of individual tokens associated with Bernoulli random variables that can, in principle, be sampled at once by a single hash (although in practice, this number may be a small constant). This leads to an efficient sampling scheme to estimate self-attention which relies on specific modifications of LSH (to enable deployment on GPU architectures). We evaluate our algorithm on the GLUE benchmark with standard 512 sequence length where we see favorable performance relative to a standard pretrained Transformer. On the Long Range Arena (LRA) benchmark, for evaluating performance on long sequences, our method achieves results consistent with softmax self-attention but with sizable speed-ups and memory savings and often outperforms other efficient self-attention methods. Our code is available at https://github.com/mlpen/YOSO

Morphing attacks are an emerging threat to state-of-the-art Face Recognition (FR) systems, which aim to create a single image that contains the biometric information of multiple identities. Diffusion Morphs (DiM) are a recently proposed morphing attack that has achieved state-of-the-art performance for representation-based morphing attacks. However, none of the existing research on DiMs have leveraged the iterative nature of DiMs and left the DiM model as a black box, treating it no differently than one would a Generative Adversarial Network (GAN) or Varational AutoEncoder (VAE). We propose a greedy strategy on the iterative sampling process of DiM models which searches for an optimal step guided by an identity-based heuristic function. We compare our proposed algorithm against ten other state-of-the-art morphing algorithms using the open-source SYN-MAD 2022 competition dataset. We find that our proposed algorithm is unreasonably effective, fooling all of the tested FR systems with an MMPMR of 100%, outperforming all other morphing algorithms compared.

On-policy reinforcement learning (RL) algorithms perform policy updates using i.i.d. trajectories collected by the current policy. However, after observing only a finite number of trajectories, on-policy sampling may produce data that fails to match the expected on-policy data distribution. This sampling error leads to noisy updates and data inefficient on-policy learning. Recent work in the policy evaluation setting has shown that non-i.i.d., off-policy sampling can produce data with lower sampling error than on-policy sampling can produce. Motivated by this observation, we introduce an adaptive, off-policy sampling method to improve the data efficiency of on-policy policy gradient algorithms. Our method, Proximal Robust On-Policy Sampling (PROPS), reduces sampling error by collecting data with a behavior policy that increases the probability of sampling actions that are under-sampled with respect to the current policy. Rather than discarding data from old policies -- as is commonly done in on-policy algorithms -- PROPS uses data collection to adjust the distribution of previously collected data to be approximately on-policy. We empirically evaluate PROPS on both continuous-action MuJoCo benchmark tasks as well as discrete-action tasks and demonstrate that (1) PROPS decreases sampling error throughout training and (2) improves the data efficiency of on-policy policy gradient algorithms. Our work improves the RL community's understanding of a nuance in the on-policy vs off-policy dichotomy: on-policy learning requires on-policy data, not on-policy sampling.

Recently, a series of papers proposed deep learning-based approaches to sample from unnormalized target densities using controlled diffusion processes. In this work, we identify these approaches as special cases of the Schr\"odinger bridge problem, seeking the most likely stochastic evolution between a given prior distribution and the specified target. We further generalize this framework by introducing a variational formulation based on divergences between path space measures of time-reversed diffusion processes. This abstract perspective leads to practical losses that can be optimized by gradient-based algorithms and includes previous objectives as special cases. At the same time, it allows us to consider divergences other than the reverse Kullback-Leibler divergence that is known to suffer from mode collapse. In particular, we propose the so-called log-variance loss, which exhibits favorable numerical properties and leads to significantly improved performance across all considered approaches.

Policy optimization methods are powerful algorithms in Reinforcement Learning (RL) for their flexibility to deal with policy parameterization and ability to handle model misspecification. However, these methods usually suffer from slow convergence rates and poor sample complexity. Hence it is important to design provably sample efficient algorithms for policy optimization. Yet, recent advances for this problems have only been successful in tabular and linear setting, whose benign structures cannot be generalized to non-linearly parameterized policies. In this paper, we address this problem by leveraging recent advances in value-based algorithms, including bounded eluder-dimension and online sensitivity sampling, to design a low-switching sample-efficient policy optimization algorithm, LPO, with general non-linear function approximation. We show that, our algorithm obtains an varepsilon-optimal policy with only O(text{poly(d)}{varepsilon^3}) samples, where varepsilon is the suboptimality gap and d is a complexity measure of the function class approximating the policy. This drastically improves previously best-known sample bound for policy optimization algorithms, O(text{poly(d)}{varepsilon^8}). Moreover, we empirically test our theory with deep neural nets to show the benefits of the theoretical inspiration.

Auto-regressive decoding makes the inference of Large Language Models (LLMs) time-consuming. We propose a simple framework, EAGLE (Extrapolation Algorithm for Greater Language-model Efficiency), for lossless acceleration. Unlike traditional speculative sampling methods, EAGLE operates the drafting process auto-regressively at the more regular (second-top-layer) feature level and addresses the sampling uncertainty issues in the next-feature prediction problems by integrating tokens from one time step ahead. The acceleration provided by EAGLE is lossless: it involves no fine-tuning of the target LLM, and the generated text maintains the same distribution as that of vanilla auto-regressive decoding. As of the submission of this paper, EAGLE is the fastest known framework within the speculative sampling family. On MT-bench, EAGLE is 3x faster than vanilla decoding, 2x faster than Lookahead, and 1.6x faster than Medusa. Using gpt-fast, EAGLE attains on average 160 tokens/s with LLaMA2-Chat 13B on a single RTX 3090 GPU, compared to 24 tokens/s of Huggingface's implementations.

We study the classic Text-to-Pattern Hamming Distances problem: given a pattern P of length m and a text T of length n, both over a polynomial-size alphabet, compute the Hamming distance between P and T[i, ., . , i+m-1] for every shift i, under the standard Word-RAM model with Theta(log n)-bit words. - We provide an O(nm) time Las Vegas randomized algorithm for this problem, beating the decades-old O(n m log m) running time [Abrahamson, SICOMP 1987]. We also obtain a deterministic algorithm, with a slightly higher O(nm(log mloglog m)^{1/4}) running time. Our randomized algorithm extends to the k-bounded setting, with running time Obig(n+nk{m}big), removing all the extra logarithmic factors from earlier algorithms [Gawrychowski and Uzna\'{n}ski, ICALP 2018; Chan, Golan, Kociumaka, Kopelowitz and Porat, STOC 2020]. - For the (1+epsilon)-approximate version of Text-to-Pattern Hamming Distances, we give an O(epsilon^{-0.93}n) time Monte Carlo randomized algorithm, beating the previous O(epsilon^{-1}n) running time [Kopelowitz and Porat, FOCS 2015; Kopelowitz and Porat, SOSA 2018]. Our approximation algorithm exploits a connection with 3SUM, and uses a combination of Fredman's trick, equality matrix product, and random sampling; in particular, we obtain new results on approximate counting versions of 3SUM and Exact Triangle, which may be of independent interest. Our exact algorithms use a novel combination of hashing, bit-packed FFT, and recursion; in particular, we obtain a faster algorithm for computing the sumset of two integer sets, in the regime when the universe size is close to quadratic in the number of elements. We also prove a fine-grained equivalence between the exact Text-to-Pattern Hamming Distances problem and a range-restricted, counting version of 3SUM.

Differential privacy (DP) is widely being employed in the industry as a practical standard for privacy protection. While private training of computer vision or natural language processing applications has been studied extensively, the computational challenges of training of recommender systems (RecSys) with DP have not been explored. In this work, we first present our detailed characterization of private RecSys training using DP-SGD, root-causing its several performance bottlenecks. Specifically, we identify DP-SGD's noise sampling and noisy gradient update stage to suffer from a severe compute and memory bandwidth limitation, respectively, causing significant performance overhead in training private RecSys. Based on these findings, we propose LazyDP, an algorithm-software co-design that addresses the compute and memory challenges of training RecSys with DP-SGD. Compared to a state-of-the-art DP-SGD training system, we demonstrate that LazyDP provides an average 119x training throughput improvement while also ensuring mathematically equivalent, differentially private RecSys models to be trained.

Compared with full client participation, partial client participation is a more practical scenario in federated learning, but it may amplify some challenges in federated learning, such as data heterogeneity. The lack of inactive clients' updates in partial client participation makes it more likely for the model aggregation to deviate from the aggregation based on full client participation. Training with large batches on individual clients is proposed to address data heterogeneity in general, but their effectiveness under partial client participation is not clear. Motivated by these challenges, we propose to develop a novel federated learning framework, referred to as FedAMD, for partial client participation. The core idea is anchor sampling, which separates partial participants into anchor and miner groups. Each client in the anchor group aims at the local bullseye with the gradient computation using a large batch. Guided by the bullseyes, clients in the miner group steer multiple near-optimal local updates using small batches and update the global model. By integrating the results of the two groups, FedAMD is able to accelerate the training process and improve the model performance. Measured by epsilon-approximation and compared to the state-of-the-art methods, FedAMD achieves the convergence by up to O(1/epsilon) fewer communication rounds under non-convex objectives. Empirical studies on real-world datasets validate the effectiveness of FedAMD and demonstrate the superiority of the proposed algorithm: Not only does it considerably save computation and communication costs, but also the test accuracy significantly improves.

Uncertainty sampling in active learning is heavily used in practice to reduce the annotation cost. However, there has been no wide consensus on the function to be used for uncertainty estimation in binary classification tasks and convergence guarantees of the corresponding active learning algorithms are not well understood. The situation is even more challenging for multi-category classification. In this work, we propose an efficient uncertainty estimator for binary classification which we also extend to multiple classes, and provide a non-asymptotic rate of convergence for our uncertainty sampling-based active learning algorithm in both cases under no-noise conditions (i.e., linearly separable data). We also extend our analysis to the noisy case and provide theoretical guarantees for our algorithm under the influence of noise in the task of binary and multi-class classification.

Recently, the proliferation of highly realistic synthetic images, facilitated through a variety of GANs and Diffusions, has significantly heightened the susceptibility to misuse. While the primary focus of deepfake detection has traditionally centered on the design of detection algorithms, an investigative inquiry into the generator architectures has remained conspicuously absent in recent years. This paper contributes to this lacuna by rethinking the architectures of CNN-based generators, thereby establishing a generalized representation of synthetic artifacts. Our findings illuminate that the up-sampling operator can, beyond frequency-based artifacts, produce generalized forgery artifacts. In particular, the local interdependence among image pixels caused by upsampling operators is significantly demonstrated in synthetic images generated by GAN or diffusion. Building upon this observation, we introduce the concept of Neighboring Pixel Relationships(NPR) as a means to capture and characterize the generalized structural artifacts stemming from up-sampling operations. A comprehensive analysis is conducted on an open-world dataset, comprising samples generated by 28 distinct generative models. This analysis culminates in the establishment of a novel state-of-the-art performance, showcasing a remarkable 11.6\% improvement over existing methods. The code is available at https://github.com/chuangchuangtan/NPR-DeepfakeDetection.

Despite recent success in large language model (LLM) reasoning, LLMs struggle with hierarchical multi-step reasoning tasks like generating complex programs. For these tasks, humans often start with a high-level algorithmic design and implement each part gradually. We introduce Parsel, a framework enabling automatic implementation and validation of complex algorithms with code LLMs. With Parsel, we automatically decompose algorithmic tasks into hierarchical natural language function descriptions and then search over combinations of possible function implementations using tests. We show that Parsel can be used across domains requiring hierarchical reasoning, including program synthesis and robotic planning. We find that, using Parsel, LLMs solve more competition-level problems in the APPS dataset, resulting in pass rates over 75\% higher than prior results from directly sampling AlphaCode and Codex, while often using a smaller sample budget. Moreover, with automatically generated tests, we find that Parsel can improve the state-of-the-art pass@1 performance on HumanEval from 67\% to 85\%. We also find that LLM-generated robotic plans using Parsel are more than twice as likely to be considered accurate than directly generated plans. Lastly, we explore how Parsel addresses LLM limitations and discuss how Parsel may be useful for human programmers. We release our code at https://github.com/ezelikman/parsel

Rich user behavior data has been proven to be of great value for Click-Through Rate (CTR) prediction applications, especially in industrial recommender, search, or advertising systems. However, it's non-trivial for real-world systems to make full use of long-term user behaviors due to the strict requirements of online serving time. Most previous works adopt the retrieval-based strategy, where a small number of user behaviors are retrieved first for subsequent attention. However, the retrieval-based methods are sub-optimal and would cause more or less information losses, and it's difficult to balance the effectiveness and efficiency of the retrieval algorithm. In this paper, we propose SDIM (Sampling-based Deep Interest Modeling), a simple yet effective sampling-based end-to-end approach for modeling long-term user behaviors. We sample from multiple hash functions to generate hash signatures of the candidate item and each item in the user behavior sequence, and obtain the user interest by directly gathering behavior items associated with the candidate item with the same hash signature. We show theoretically and experimentally that the proposed method performs on par with standard attention-based models on modeling long-term user behaviors, while being sizable times faster. We also introduce the deployment of SDIM in our system. Specifically, we decouple the behavior sequence hashing, which is the most time-consuming part, from the CTR model by designing a separate module named BSE (behavior Sequence Encoding). BSE is latency-free for the CTR server, enabling us to model extremely long user behaviors. Both offline and online experiments are conducted to demonstrate the effectiveness of SDIM. SDIM now has been deployed online in the search system of Meituan APP.

Aiming at the characteristics of the flying bird object in surveillance video, such as the single frame image feature is not obvious, the size is small in most cases, and asymmetric, this paper proposes a Flying Bird Object Detection method for Surveillance Video (FBOD-SV). Firstly, a new feature aggregation module, the Correlation Attention Feature Aggregation (Co-Attention-FA) module, is designed to aggregate the features of the flying bird object according to the bird object's correlation on multiple consecutive frames of images. Secondly, a Flying Bird Object Detection Network (FBOD-Net) with down-sampling and then up-sampling is designed, which uses a large feature layer that fuses fine spatial information and large receptive field information to detect special multi-scale (mostly small-scale) bird objects. Finally, the SimOTA dynamic label allocation method is applied to One-Category object detection, and the SimOTA-OC dynamic label strategy is proposed to solve the difficult problem of label allocation caused by irregular flying bird objects. In this paper, the algorithm's performance is verified by the experimental data set of the surveillance video of the flying bird object of the traction substation. The experimental results show that the surveillance video flying bird object detection method proposed in this paper effectively improves the detection performance of flying bird objects.

Modern ML systems ingest data aggregated from diverse sources, such as synthetic, human-annotated, and live customer traffic. Understanding which examples are important to the performance of a learning algorithm is crucial for efficient model training. Recently, a growing body of literature has given rise to various "influence scores," which use training artifacts such as model confidence or checkpointed gradients to identify important subsets of data. However, these methods have primarily been developed in computer vision settings, and it remains unclear how well they generalize to language-based tasks using pretrained models. In this paper, we explore the applicability of influence scores in language classification tasks. We evaluate a diverse subset of these scores on the SNLI dataset by quantifying accuracy changes in response to pruning training data through random and influence-score-based sampling. We then stress-test one of the scores -- "variance of gradients" (VoG) from Agarwal et al. (2022) -- in an NLU model stack that was exposed to dynamic user speech patterns in a voice assistant type of setting. Our experiments demonstrate that in many cases, encoder-based language models can be finetuned on roughly 50% of the original data without degradation in performance metrics. Along the way, we summarize lessons learned from applying out-of-the-box implementations of influence scores, quantify the effects of noisy and class-imbalanced data, and offer recommendations on score-based sampling for better accuracy and training efficiency.

The skeleton of a digital image is a compact representation of its topology, geometry, and scale. It has utility in many computer vision applications, such as image description, segmentation, and registration. However, skeletonization has only seen limited use in contemporary deep learning solutions. Most existing skeletonization algorithms are not differentiable, making it impossible to integrate them with gradient-based optimization. Compatible algorithms based on morphological operations and neural networks have been proposed, but their results often deviate from the geometry and topology of the true medial axis. This work introduces the first three-dimensional skeletonization algorithm that is both compatible with gradient-based optimization and preserves an object's topology. Our method is exclusively based on matrix additions and multiplications, convolutional operations, basic non-linear functions, and sampling from a uniform probability distribution, allowing it to be easily implemented in any major deep learning library. In benchmarking experiments, we prove the advantages of our skeletonization algorithm compared to non-differentiable, morphological, and neural-network-based baselines. Finally, we demonstrate the utility of our algorithm by integrating it with two medical image processing applications that use gradient-based optimization: deep-learning-based blood vessel segmentation, and multimodal registration of the mandible in computed tomography and magnetic resonance images.

In this study, we propose Shortcut Fine-Tuning (SFT), a new approach for addressing the challenge of fast sampling of pretrained Denoising Diffusion Probabilistic Models (DDPMs). SFT advocates for the fine-tuning of DDPM samplers through the direct minimization of Integral Probability Metrics (IPM), instead of learning the backward diffusion process. This enables samplers to discover an alternative and more efficient sampling shortcut, deviating from the backward diffusion process. Inspired by a control perspective, we propose a new algorithm SFT-PG: Shortcut Fine-Tuning with Policy Gradient, and prove that under certain assumptions, gradient descent of diffusion models with respect to IPM is equivalent to performing policy gradient. To our best knowledge, this is the first attempt to utilize reinforcement learning (RL) methods to train diffusion models. Through empirical evaluation, we demonstrate that our fine-tuning method can further enhance existing fast DDPM samplers, resulting in sample quality comparable to or even surpassing that of the full-step model across various datasets.

We propose a new family of policy gradient methods for reinforcement learning, which alternate between sampling data through interaction with the environment, and optimizing a "surrogate" objective function using stochastic gradient ascent. Whereas standard policy gradient methods perform one gradient update per data sample, we propose a novel objective function that enables multiple epochs of minibatch updates. The new methods, which we call proximal policy optimization (PPO), have some of the benefits of trust region policy optimization (TRPO), but they are much simpler to implement, more general, and have better sample complexity (empirically). Our experiments test PPO on a collection of benchmark tasks, including simulated robotic locomotion and Atari game playing, and we show that PPO outperforms other online policy gradient methods, and overall strikes a favorable balance between sample complexity, simplicity, and wall-time.

We investigate the potential of bio-inspired evolutionary algorithms for designing quantum circuits with specific goals, focusing on two particular tasks. The first one is motivated by the ideas of Artificial Life that are used to reproduce stochastic cellular automata with given rules. We test the robustness of quantum implementations of the cellular automata for different numbers of quantum gates The second task deals with the sampling of quantum circuits that generate highly entangled quantum states, which constitute an important resource for quantum computing. In particular, an evolutionary algorithm is employed to optimize circuits with respect to a fitness function defined with the Mayer-Wallach entanglement measure. We demonstrate that, by balancing the mutation rate between exploration and exploitation, we can find entangling quantum circuits for up to five qubits. We also discuss the trade-off between the number of gates in quantum circuits and the computational costs of finding the gate arrangements leading to a strongly entangled state. Our findings provide additional insight into the trade-off between the complexity of a circuit and its performance, which is an important factor in the design of quantum circuits.

In recent years, particle-based variational inference (ParVI) methods such as Stein variational gradient descent (SVGD) have grown in popularity as scalable methods for Bayesian inference. Unfortunately, the properties of such methods invariably depend on hyperparameters such as the learning rate, which must be carefully tuned by the practitioner in order to ensure convergence to the target measure at a suitable rate. In this paper, we introduce a suite of new particle-based methods for scalable Bayesian inference based on coin betting, which are entirely learning-rate free. We illustrate the performance of our approach on a range of numerical examples, including several high-dimensional models and datasets, demonstrating comparable performance to other ParVI algorithms with no need to tune a learning rate.

It is widely believed that given the same labeling budget, active learning (AL) algorithms like margin-based active learning achieve better predictive performance than passive learning (PL), albeit at a higher computational cost. Recent empirical evidence suggests that this added cost might be in vain, as margin-based AL can sometimes perform even worse than PL. While existing works offer different explanations in the low-dimensional regime, this paper shows that the underlying mechanism is entirely different in high dimensions: we prove for logistic regression that PL outperforms margin-based AL even for noiseless data and when using the Bayes optimal decision boundary for sampling. Insights from our proof indicate that this high-dimensional phenomenon is exacerbated when the separation between the classes is small. We corroborate this intuition with experiments on 20 high-dimensional datasets spanning a diverse range of applications, from finance and histology to chemistry and computer vision.

Some classical uncertainty quantification problems require the estimation of multiple expectations. Estimating all of them accurately is crucial and can have a major impact on the analysis to perform, and standard existing Monte Carlo methods can be costly to do so. We propose here a new procedure based on importance sampling and control variates for estimating more efficiently multiple expectations with the same sample. We first show that there exists a family of optimal estimators combining both importance sampling and control variates, which however cannot be used in practice because they require the knowledge of the values of the expectations to estimate. Motivated by the form of these optimal estimators and some interesting properties, we therefore propose an adaptive algorithm. The general idea is to adaptively update the parameters of the estimators for approaching the optimal ones. We suggest then a quantitative stopping criterion that exploits the trade-off between approaching these optimal parameters and having a sufficient budget left. This left budget is then used to draw a new independent sample from the final sampling distribution, allowing to get unbiased estimators of the expectations. We show how to apply our procedure to sensitivity analysis, by estimating Sobol' indices and quantifying the impact of the input distributions. Finally, realistic test cases show the practical interest of the proposed algorithm, and its significant improvement over estimating the expectations separately.

In online algorithm selection (OAS), instances of an algorithmic problem class are presented to an agent one after another, and the agent has to quickly select a presumably best algorithm from a fixed set of candidate algorithms. For decision problems such as satisfiability (SAT), quality typically refers to the algorithm's runtime. As the latter is known to exhibit a heavy-tail distribution, an algorithm is normally stopped when exceeding a predefined upper time limit. As a consequence, machine learning methods used to optimize an algorithm selection strategy in a data-driven manner need to deal with right-censored samples, a problem that has received little attention in the literature so far. In this work, we revisit multi-armed bandit algorithms for OAS and discuss their capability of dealing with the problem. Moreover, we adapt them towards runtime-oriented losses, allowing for partially censored data while keeping a space- and time-complexity independent of the time horizon. In an extensive experimental evaluation on an adapted version of the ASlib benchmark, we demonstrate that theoretically well-founded methods based on Thompson sampling perform specifically strong and improve in comparison to existing methods.

One of the most striking findings in modern research on large language models (LLMs) is that scaling up compute during training leads to better results. However, less attention has been given to the benefits of scaling compute during inference. This survey focuses on these inference-time approaches. We explore three areas under a unified mathematical formalism: token-level generation algorithms, meta-generation algorithms, and efficient generation. Token-level generation algorithms, often called decoding algorithms, operate by sampling a single token at a time or constructing a token-level search space and then selecting an output. These methods typically assume access to a language model's logits, next-token distributions, or probability scores. Meta-generation algorithms work on partial or full sequences, incorporating domain knowledge, enabling backtracking, and integrating external information. Efficient generation methods aim to reduce token costs and improve the speed of generation. Our survey unifies perspectives from three research communities: traditional natural language processing, modern LLMs, and machine learning systems.

In a convergence of machine learning and biology, we reveal that diffusion models are evolutionary algorithms. By considering evolution as a denoising process and reversed evolution as diffusion, we mathematically demonstrate that diffusion models inherently perform evolutionary algorithms, naturally encompassing selection, mutation, and reproductive isolation. Building on this equivalence, we propose the Diffusion Evolution method: an evolutionary algorithm utilizing iterative denoising -- as originally introduced in the context of diffusion models -- to heuristically refine solutions in parameter spaces. Unlike traditional approaches, Diffusion Evolution efficiently identifies multiple optimal solutions and outperforms prominent mainstream evolutionary algorithms. Furthermore, leveraging advanced concepts from diffusion models, namely latent space diffusion and accelerated sampling, we introduce Latent Space Diffusion Evolution, which finds solutions for evolutionary tasks in high-dimensional complex parameter space while significantly reducing computational steps. This parallel between diffusion and evolution not only bridges two different fields but also opens new avenues for mutual enhancement, raising questions about open-ended evolution and potentially utilizing non-Gaussian or discrete diffusion models in the context of Diffusion Evolution.

We study the problem of training diffusion models to sample from a distribution with a given unnormalized density or energy function. We benchmark several diffusion-structured inference methods, including simulation-based variational approaches and off-policy methods (continuous generative flow networks). Our results shed light on the relative advantages of existing algorithms while bringing into question some claims from past work. We also propose a novel exploration strategy for off-policy methods, based on local search in the target space with the use of a replay buffer, and show that it improves the quality of samples on a variety of target distributions. Our code for the sampling methods and benchmarks studied is made public at https://github.com/GFNOrg/gfn-diffusion as a base for future work on diffusion models for amortized inference.

Guided sampling is a vital approach for applying diffusion models in real-world tasks that embeds human-defined guidance during the sampling procedure. This paper considers a general setting where the guidance is defined by an (unnormalized) energy function. The main challenge for this setting is that the intermediate guidance during the diffusion sampling procedure, which is jointly defined by the sampling distribution and the energy function, is unknown and is hard to estimate. To address this challenge, we propose an exact formulation of the intermediate guidance as well as a novel training objective named contrastive energy prediction (CEP) to learn the exact guidance. Our method is guaranteed to converge to the exact guidance under unlimited model capacity and data samples, while previous methods can not. We demonstrate the effectiveness of our method by applying it to offline reinforcement learning (RL). Extensive experiments on D4RL benchmarks demonstrate that our method outperforms existing state-of-the-art algorithms. We also provide some examples of applying CEP for image synthesis to demonstrate the scalability of CEP on high-dimensional data.

Limitations on bandwidth and power consumption impose strict bounds on data rates of diagnostic imaging systems. Consequently, the design of suitable (i.e. task- and data-aware) compression and reconstruction techniques has attracted considerable attention in recent years. Compressed sensing emerged as a popular framework for sparse signal reconstruction from a small set of compressed measurements. However, typical compressed sensing designs measure a (non)linearly weighted combination of all input signal elements, which poses practical challenges. These designs are also not necessarily task-optimal. In addition, real-time recovery is hampered by the iterative and time-consuming nature of sparse recovery algorithms. Recently, deep learning methods have shown promise for fast recovery from compressed measurements, but the design of adequate and practical sensing strategies remains a challenge. Here, we propose a deep learning solution termed Deep Probabilistic Sub-sampling (DPS), that learns a task-driven sub-sampling pattern, while jointly training a subsequent task model. Once learned, the task-based sub-sampling patterns are fixed and straightforwardly implementable, e.g. by non-uniform analog-to-digital conversion, sparse array design, or slow-time ultrasound pulsing schemes. The effectiveness of our framework is demonstrated in-silico for sparse signal recovery from partial Fourier measurements, and in-vivo for both anatomical image and tissue-motion (Doppler) reconstruction from sub-sampled medical ultrasound imaging data.

An important challenge in machine translation (MT) is to generate high-quality and diverse translations. Prior work has shown that the estimated likelihood from the MT model correlates poorly with translation quality. In contrast, quality evaluation metrics (such as COMET or BLEURT) exhibit high correlations with human judgments, which has motivated their use as rerankers (such as quality-aware and minimum Bayes risk decoding). However, relying on a single translation with high estimated quality increases the chances of "gaming the metric''. In this paper, we address the problem of sampling a set of high-quality and diverse translations. We provide a simple and effective way to avoid over-reliance on noisy quality estimates by using them as the energy function of a Gibbs distribution. Instead of looking for a mode in the distribution, we generate multiple samples from high-density areas through the Metropolis-Hastings algorithm, a simple Markov chain Monte Carlo approach. The results show that our proposed method leads to high-quality and diverse outputs across multiple language pairs (Englishleftrightarrow{German, Russian}) with two strong decoder-only LLMs (Alma-7b, Tower-7b).

Reinforcement learning from human feedback (RLHF) is the canonical framework for large language model alignment. However, rising popularity in offline alignment algorithms challenge the need for on-policy sampling in RLHF. Within the context of reward over-optimization, we start with an opening set of experiments that demonstrate the clear advantage of online methods over offline methods. This prompts us to investigate the causes to the performance discrepancy through a series of carefully designed experimental ablations. We show empirically that hypotheses such as offline data coverage and data quality by itself cannot convincingly explain the performance difference. We also find that while offline algorithms train policy to become good at pairwise classification, it is worse at generations; in the meantime the policies trained by online algorithms are good at generations while worse at pairwise classification. This hints at a unique interplay between discriminative and generative capabilities, which is greatly impacted by the sampling process. Lastly, we observe that the performance discrepancy persists for both contrastive and non-contrastive loss functions, and appears not to be addressed by simply scaling up policy networks. Taken together, our study sheds light on the pivotal role of on-policy sampling in AI alignment, and hints at certain fundamental challenges of offline alignment algorithms.

Normalizing flows can transform a simple prior probability distribution into a more complex target distribution. Here, we evaluate the ability and efficiency of generative machine learning methods to sample the Boltzmann distribution of an atomistic model for glass-forming liquids. This is a notoriously difficult task, as it amounts to ergodically exploring the complex free energy landscape of a disordered and frustrated many-body system. We optimize a normalizing flow model to successfully transform high-temperature configurations of a dense liquid into low-temperature ones, near the glass transition. We perform a detailed comparative analysis with established enhanced sampling techniques developed in the physics literature to assess and rank the performance of normalizing flows against state-of-the-art algorithms. We demonstrate that machine learning methods are very promising, showing a large speedup over conventional molecular dynamics. Normalizing flows show performances comparable to parallel tempering and population annealing, while still falling far behind the swap Monte Carlo algorithm. Our study highlights the potential of generative machine learning models in scientific computing for complex systems, but also points to some of its current limitations and the need for further improvement.

JPEG is arguably the most popular image coding format, achieving high compression ratios via lossy quantization that may create visual artifacts degradation. Numerous attempts to remove these artifacts were conceived over the years, and common to most of these is the use of deterministic post-processing algorithms that optimize some distortion measure (e.g., PSNR, SSIM). In this paper we propose a different paradigm for JPEG artifact correction: Our method is stochastic, and the objective we target is high perceptual quality -- striving to obtain sharp, detailed and visually pleasing reconstructed images, while being consistent with the compressed input. These goals are achieved by training a stochastic conditional generator (conditioned on the compressed input), accompanied by a theoretically well-founded loss term, resulting in a sampler from the posterior distribution. Our solution offers a diverse set of plausible and fast reconstructions for a given input with perfect consistency. We demonstrate our scheme's unique properties and its superiority to a variety of alternative methods on the FFHQ and ImageNet datasets.

Traditionally, training neural networks to perform semantic segmentation required expensive human-made annotations. But more recently, advances in the field of unsupervised learning have made significant progress on this issue and towards closing the gap to supervised algorithms. To achieve this, semantic knowledge is distilled by learning to correlate randomly sampled features from images across an entire dataset. In this work, we build upon these advances by incorporating information about the structure of the scene into the training process through the use of depth information. We achieve this by (1) learning depth-feature correlation by spatially correlate the feature maps with the depth maps to induce knowledge about the structure of the scene and (2) implementing farthest-point sampling to more effectively select relevant features by utilizing 3D sampling techniques on depth information of the scene. Finally, we demonstrate the effectiveness of our technical contributions through extensive experimentation and present significant improvements in performance across multiple benchmark datasets.

In applications of diffusion models, controllable generation is of practical significance, but is also challenging. Current methods for controllable generation primarily focus on modifying the score function of diffusion models, while Mean Reverting (MR) Diffusion directly modifies the structure of the stochastic differential equation (SDE), making the incorporation of image conditions simpler and more natural. However, current training-free fast samplers are not directly applicable to MR Diffusion. And thus MR Diffusion requires hundreds of NFEs (number of function evaluations) to obtain high-quality samples. In this paper, we propose a new algorithm named MRS (MR Sampler) to reduce the sampling NFEs of MR Diffusion. We solve the reverse-time SDE and the probability flow ordinary differential equation (PF-ODE) associated with MR Diffusion, and derive semi-analytical solutions. The solutions consist of an analytical function and an integral parameterized by a neural network. Based on this solution, we can generate high-quality samples in fewer steps. Our approach does not require training and supports all mainstream parameterizations, including noise prediction, data prediction and velocity prediction. Extensive experiments demonstrate that MR Sampler maintains high sampling quality with a speedup of 10 to 20 times across ten different image restoration tasks. Our algorithm accelerates the sampling procedure of MR Diffusion, making it more practical in controllable generation.

Diffusion models excel at capturing the natural design spaces of images, molecules, DNA, RNA, and protein sequences. However, rather than merely generating designs that are natural, we often aim to optimize downstream reward functions while preserving the naturalness of these design spaces. Existing methods for achieving this goal often require ``differentiable'' proxy models (e.g., classifier guidance or DPS) or involve computationally expensive fine-tuning of diffusion models (e.g., classifier-free guidance, RL-based fine-tuning). In our work, we propose a new method to address these challenges. Our algorithm is an iterative sampling method that integrates soft value functions, which looks ahead to how intermediate noisy states lead to high rewards in the future, into the standard inference procedure of pre-trained diffusion models. Notably, our approach avoids fine-tuning generative models and eliminates the need to construct differentiable models. This enables us to (1) directly utilize non-differentiable features/reward feedback, commonly used in many scientific domains, and (2) apply our method to recent discrete diffusion models in a principled way. Finally, we demonstrate the effectiveness of our algorithm across several domains, including image generation, molecule generation, and DNA/RNA sequence generation. The code is available at https://github.com/masa-ue/SVDD{https://github.com/masa-ue/SVDD}.

In astrophysical and cosmological analyses, the increasing quality and volume of astronomical data demand efficient and precise computational tools. This work introduces a novel adaptive algorithm for automatic knots (AutoKnots) allocation in spline interpolation, designed to meet user-defined precision requirements. Unlike traditional methods that rely on manually configured knot distributions with numerous parameters, the proposed technique automatically determines the optimal number and placement of knots based on interpolation error criteria. This simplifies configuration, often requiring only a single parameter. The algorithm progressively improves the interpolation by adaptively sampling the function-to-be-approximated, f(x), in regions where the interpolation error exceeds the desired threshold. All function evaluations contribute directly to the final approximation, ensuring efficiency. While each resampling step involves recomputing the interpolation table, this process is highly optimized and usually computationally negligible compared to the cost of evaluating f(x). We show the algorithm's efficacy through a series of precision tests on different functions. However, the study underscores the necessity for caution when dealing with certain function types, notably those featuring plateaus. To address this challenge, a heuristic enhancement is incorporated, improving accuracy in flat regions. This algorithm has been extensively used and tested over the years. NumCosmo includes a comprehensive set of unit tests that rigorously evaluate the algorithm both directly and indirectly, underscoring its robustness and reliability. As a practical application, we compute the surface mass density Sigma(R) and the average surface mass density Sigma(<R) for Navarro-Frenk-White and Hernquist halo density profiles, which provide analytical benchmarks. (abridged)

A diffusion model, which is formulated to produce an image using thousands of denoising steps, usually suffers from a slow inference speed. Existing acceleration algorithms simplify the sampling by skipping most steps yet exhibit considerable performance degradation. By viewing the generation of diffusion models as a discretized integrating process, we argue that the quality drop is partly caused by applying an inaccurate integral direction to a timestep interval. To rectify this issue, we propose a timestep aligner that helps find a more accurate integral direction for a particular interval at the minimum cost. Specifically, at each denoising step, we replace the original parameterization by conditioning the network on a new timestep, which is obtained by aligning the sampling distribution to the real distribution. Extensive experiments show that our plug-in design can be trained efficiently and boost the inference performance of various state-of-the-art acceleration methods, especially when there are few denoising steps. For example, when using 10 denoising steps on the popular LSUN Bedroom dataset, we improve the FID of DDIM from 9.65 to 6.07, simply by adopting our method for a more appropriate set of timesteps. Code will be made publicly available.

In this paper, we develop a novel super-resolution algorithm for near-field synthetic-aperture radar (SAR) under irregular scanning geometries. As fifth-generation (5G) millimeter-wave (mmWave) devices are becoming increasingly affordable and available, high-resolution SAR imaging is feasible for end-user applications and non-laboratory environments. Emerging applications such freehand imaging, wherein a handheld radar is scanned throughout space by a user, unmanned aerial vehicle (UAV) imaging, and automotive SAR face several unique challenges for high-resolution imaging. First, recovering a SAR image requires knowledge of the array positions throughout the scan. While recent work has introduced camera-based positioning systems capable of adequately estimating the position, recovering the algorithm efficiently is a requirement to enable edge and Internet of Things (IoT) technologies. Efficient algorithms for non-cooperative near-field SAR sampling have been explored in recent work, but suffer image defocusing under position estimation error and can only produce medium-fidelity images. In this paper, we introduce a mobile-friend vision transformer (ViT) architecture to address position estimation error and perform SAR image super-resolution (SR) under irregular sampling geometries. The proposed algorithm, Mobile-SRViT, is the first to employ a ViT approach for SAR image enhancement and is validated in simulation and via empirical studies.

Sampling is a basic operation in many inference-time algorithms of large language models (LLMs). To scale up inference efficiently with a limited compute, it is crucial to find an optimal allocation for sample compute budgets: Which sampling configurations (model, temperature, language, etc.) do we use? How many samples do we generate in each configuration? We formulate these choices as a learning problem and propose OSCA, an algorithm that Optimizes Sample Compute Allocation by finding an optimal mix of different inference configurations. Our experiments show that with our learned mixed allocation, we can achieve accuracy better than the best single configuration with 128x less compute on code generation and 25x less compute on 4 reasoning tasks. OSCA is also shown to be effective in agentic workflows beyond single-turn tasks, achieving a better accuracy on SWE-Bench with 3x less compute than the default configuration. Our code and generations are released at https://github.com/LeiLiLab/OSCA.

Consistency models (CMs) are a powerful class of diffusion-based generative models optimized for fast sampling. Most existing CMs are trained using discretized timesteps, which introduce additional hyperparameters and are prone to discretization errors. While continuous-time formulations can mitigate these issues, their success has been limited by training instability. To address this, we propose a simplified theoretical framework that unifies previous parameterizations of diffusion models and CMs, identifying the root causes of instability. Based on this analysis, we introduce key improvements in diffusion process parameterization, network architecture, and training objectives. These changes enable us to train continuous-time CMs at an unprecedented scale, reaching 1.5B parameters on ImageNet 512x512. Our proposed training algorithm, using only two sampling steps, achieves FID scores of 2.06 on CIFAR-10, 1.48 on ImageNet 64x64, and 1.88 on ImageNet 512x512, narrowing the gap in FID scores with the best existing diffusion models to within 10%.

Diffusion models have recently emerged as powerful generative priors for solving inverse problems. However, training diffusion models in the pixel space are both data-intensive and computationally demanding, which restricts their applicability as priors for high-dimensional real-world data such as medical images. Latent diffusion models, which operate in a much lower-dimensional space, offer a solution to these challenges. However, incorporating latent diffusion models to solve inverse problems remains a challenging problem due to the nonlinearity of the encoder and decoder. To address these issues, we propose ReSample, an algorithm that can solve general inverse problems with pre-trained latent diffusion models. Our algorithm incorporates data consistency by solving an optimization problem during the reverse sampling process, a concept that we term as hard data consistency. Upon solving this optimization problem, we propose a novel resampling scheme to map the measurement-consistent sample back onto the noisy data manifold and theoretically demonstrate its benefits. Lastly, we apply our algorithm to solve a wide range of linear and nonlinear inverse problems in both natural and medical images, demonstrating that our approach outperforms existing state-of-the-art approaches, including those based on pixel-space diffusion models.

Existing deep active learning algorithms achieve impressive sampling efficiency on natural language processing tasks. However, they exhibit several weaknesses in practice, including (a) inability to use uncertainty sampling with black-box models, (b) lack of robustness to labeling noise, and (c) lack of transparency. In response, we propose a transparent batch active sampling framework by estimating the error decay curves of multiple feature-defined subsets of the data. Experiments on four named entity recognition (NER) tasks demonstrate that the proposed methods significantly outperform diversification-based methods for black-box NER taggers, and can make the sampling process more robust to labeling noise when combined with uncertainty-based methods. Furthermore, the analysis of experimental results sheds light on the weaknesses of different active sampling strategies, and when traditional uncertainty-based or diversification-based methods can be expected to work well.

Understanding and manipulating the causal generation mechanisms in language models is essential for controlling their behavior. Previous work has primarily relied on techniques such as representation surgery -- e.g., model ablations or manipulation of linear subspaces tied to specific concepts -- to intervene on these models. To understand the impact of interventions precisely, it is useful to examine counterfactuals -- e.g., how a given sentence would have appeared had it been generated by the model following a specific intervention. We highlight that counterfactual reasoning is conceptually distinct from interventions, as articulated in Pearl's causal hierarchy. Based on this observation, we propose a framework for generating true string counterfactuals by reformulating language models as Generalized Structural-equation. Models using the Gumbel-max trick. This allows us to model the joint distribution over original strings and their counterfactuals resulting from the same instantiation of the sampling noise. We develop an algorithm based on hindsight Gumbel sampling that allows us to infer the latent noise variables and generate counterfactuals of observed strings. Our experiments demonstrate that the approach produces meaningful counterfactuals while at the same time showing that commonly used intervention techniques have considerable undesired side effects.

Most offline reinforcement learning (RL) algorithms return a target policy maximizing a trade-off between (1) the expected performance gain over the behavior policy that collected the dataset, and (2) the risk stemming from the out-of-distribution-ness of the induced state-action occupancy. It follows that the performance of the target policy is strongly related to the performance of the behavior policy and, thus, the trajectory return distribution of the dataset. We show that in mixed datasets consisting of mostly low-return trajectories and minor high-return trajectories, state-of-the-art offline RL algorithms are overly restrained by low-return trajectories and fail to exploit high-performing trajectories to the fullest. To overcome this issue, we show that, in deterministic MDPs with stochastic initial states, the dataset sampling can be re-weighted to induce an artificial dataset whose behavior policy has a higher return. This re-weighted sampling strategy may be combined with any offline RL algorithm. We further analyze that the opportunity for performance improvement over the behavior policy correlates with the positive-sided variance of the returns of the trajectories in the dataset. We empirically show that while CQL, IQL, and TD3+BC achieve only a part of this potential policy improvement, these same algorithms combined with our reweighted sampling strategy fully exploit the dataset. Furthermore, we empirically demonstrate that, despite its theoretical limitation, the approach may still be efficient in stochastic environments. The code is available at https://github.com/Improbable-AI/harness-offline-rl.

RANSAC-based algorithms are the standard techniques for robust estimation in computer vision. These algorithms are iterative and computationally expensive; they alternate between random sampling of data, computing hypotheses, and running inlier counting. Many authors tried different approaches to improve efficiency. One of the major improvements is having a guided sampling, letting the RANSAC cycle stop sooner. This paper presents a new adaptive sampling process for RANSAC. Previous methods either assume no prior information about the inlier/outlier classification of data points or use some previously computed scores in the sampling. In this paper, we derive a dynamic Bayesian network that updates individual data points' inlier scores while iterating RANSAC. At each iteration, we apply weighted sampling using the updated scores. Our method works with or without prior data point scorings. In addition, we use the updated inlier/outlier scoring for deriving a new stopping criterion for the RANSAC loop. We test our method in multiple real-world datasets for several applications and obtain state-of-the-art results. Our method outperforms the baselines in accuracy while needing less computational time.

While large-scale unsupervised language models (LMs) learn broad world knowledge and some reasoning skills, achieving precise control of their behavior is difficult due to the completely unsupervised nature of their training. Existing methods for gaining such steerability collect human labels of the relative quality of model generations and fine-tune the unsupervised LM to align with these preferences, often with reinforcement learning from human feedback (RLHF). However, RLHF is a complex and often unstable procedure, first fitting a reward model that reflects the human preferences, and then fine-tuning the large unsupervised LM using reinforcement learning to maximize this estimated reward without drifting too far from the original model. In this paper, we leverage a mapping between reward functions and optimal policies to show that this constrained reward maximization problem can be optimized exactly with a single stage of policy training, essentially solving a classification problem on the human preference data. The resulting algorithm, which we call Direct Preference Optimization (DPO), is stable, performant and computationally lightweight, eliminating the need for fitting a reward model, sampling from the LM during fine-tuning, or performing significant hyperparameter tuning. Our experiments show that DPO can fine-tune LMs to align with human preferences as well as or better than existing methods. Notably, fine-tuning with DPO exceeds RLHF's ability to control sentiment of generations and improves response quality in summarization and single-turn dialogue while being substantially simpler to implement and train.

Classifier-Free Guidance (CFG) has been a default technique in various visual generative models, yet it requires inference from both conditional and unconditional models during sampling. We propose to build visual models that are free from guided sampling. The resulting algorithm, Guidance-Free Training (GFT), matches the performance of CFG while reducing sampling to a single model, halving the computational cost. Unlike previous distillation-based approaches that rely on pretrained CFG networks, GFT enables training directly from scratch. GFT is simple to implement. It retains the same maximum likelihood objective as CFG and differs mainly in the parameterization of conditional models. Implementing GFT requires only minimal modifications to existing codebases, as most design choices and hyperparameters are directly inherited from CFG. Our extensive experiments across five distinct visual models demonstrate the effectiveness and versatility of GFT. Across domains of diffusion, autoregressive, and masked-prediction modeling, GFT consistently achieves comparable or even lower FID scores, with similar diversity-fidelity trade-offs compared with CFG baselines, all while being guidance-free. Code will be available at https://github.com/thu-ml/GFT.

We introduce and study the problem of adversarial arithmetic, which provides a simple yet challenging testbed for language model alignment. This problem is comprised of arithmetic questions posed in natural language, with an arbitrary adversarial string inserted before the question is complete. Even in the simple setting of 1-digit addition problems, it is easy to find adversarial prompts that make all tested models (including PaLM2, GPT4, Claude2) misbehave, and even to steer models to a particular wrong answer. We additionally provide a simple algorithm for finding successful attacks by querying those same models, which we name "prompt inversion rejection sampling" (PIRS). We finally show that models can be partially hardened against these attacks via reinforcement learning and via agentic constitutional loops. However, we were not able to make a language model fully robust against adversarial arithmetic attacks.

The kernel thinning (KT) algorithm of Dwivedi and Mackey (2021) compresses a probability distribution more effectively than independent sampling by targeting a reproducing kernel Hilbert space (RKHS) and leveraging a less smooth square-root kernel. Here we provide four improvements. First, we show that KT applied directly to the target RKHS yields tighter, dimension-free guarantees for any kernel, any distribution, and any fixed function in the RKHS. Second, we show that, for analytic kernels like Gaussian, inverse multiquadric, and sinc, target KT admits maximum mean discrepancy (MMD) guarantees comparable to or better than those of square-root KT without making explicit use of a square-root kernel. Third, we prove that KT with a fractional power kernel yields better-than-Monte-Carlo MMD guarantees for non-smooth kernels, like Laplace and Mat\'ern, that do not have square-roots. Fourth, we establish that KT applied to a sum of the target and power kernels (a procedure we call KT+) simultaneously inherits the improved MMD guarantees of power KT and the tighter individual function guarantees of target KT. In our experiments with target KT and KT+, we witness significant improvements in integration error even in 100 dimensions and when compressing challenging differential equation posteriors.

We study the scaling properties of latent diffusion models (LDMs) with an emphasis on their sampling efficiency. While improved network architecture and inference algorithms have shown to effectively boost sampling efficiency of diffusion models, the role of model size -- a critical determinant of sampling efficiency -- has not been thoroughly examined. Through empirical analysis of established text-to-image diffusion models, we conduct an in-depth investigation into how model size influences sampling efficiency across varying sampling steps. Our findings unveil a surprising trend: when operating under a given inference budget, smaller models frequently outperform their larger equivalents in generating high-quality results. Moreover, we extend our study to demonstrate the generalizability of the these findings by applying various diffusion samplers, exploring diverse downstream tasks, evaluating post-distilled models, as well as comparing performance relative to training compute. These findings open up new pathways for the development of LDM scaling strategies which can be employed to enhance generative capabilities within limited inference budgets.

Recent advancements in large language models have opened new possibilities for generative molecular drug design. We present Chemlactica and Chemma, two language models fine-tuned on a novel corpus of 110M molecules with computed properties, totaling 40B tokens. These models demonstrate strong performance in generating molecules with specified properties and predicting new molecular characteristics from limited samples. We introduce a novel optimization algorithm that leverages our language models to optimize molecules for arbitrary properties given limited access to a black box oracle. Our approach combines ideas from genetic algorithms, rejection sampling, and prompt optimization. It achieves state-of-the-art performance on multiple molecular optimization benchmarks, including an 8% improvement on Practical Molecular Optimization compared to previous methods. We publicly release the training corpus, the language models and the optimization algorithm.

Explainable face recognition is the problem of explaining why a facial matcher matches faces. In this paper, we provide the first comprehensive benchmark and baseline evaluation for explainable face recognition. We define a new evaluation protocol called the ``inpainting game'', which is a curated set of 3648 triplets (probe, mate, nonmate) of 95 subjects, which differ by synthetically inpainting a chosen facial characteristic like the nose, eyebrows or mouth creating an inpainted nonmate. An explainable face matcher is tasked with generating a network attention map which best explains which regions in a probe image match with a mated image, and not with an inpainted nonmate for each triplet. This provides ground truth for quantifying what image regions contribute to face matching. Furthermore, we provide a comprehensive benchmark on this dataset comparing five state of the art methods for network attention in face recognition on three facial matchers. This benchmark includes two new algorithms for network attention called subtree EBP and Density-based Input Sampling for Explanation (DISE) which outperform the state of the art by a wide margin. Finally, we show qualitative visualization of these network attention techniques on novel images, and explore how these explainable face recognition models can improve transparency and trust for facial matchers.

Large language models (LLMs) solve problems more accurately and interpretably when instructed to work out the answer step by step using a ``chain-of-thought'' (CoT) prompt. One can also improve LLMs' performance on a specific task by supervised fine-tuning, i.e., by using gradient ascent on some tunable parameters to maximize the average log-likelihood of correct answers from a labeled training set. Naively combining CoT with supervised tuning requires supervision not just of the correct answers, but also of detailed rationales that lead to those answers; these rationales are expensive to produce by hand. Instead, we propose a fine-tuning strategy that tries to maximize the marginal log-likelihood of generating a correct answer using CoT prompting, approximately averaging over all possible rationales. The core challenge is sampling from the posterior over rationales conditioned on the correct answer; we address it using a simple Markov-chain Monte Carlo (MCMC) expectation-maximization (EM) algorithm inspired by the self-taught reasoner (STaR), memoized wake-sleep, Markovian score climbing, and persistent contrastive divergence. This algorithm also admits a novel control-variate technique that drives the variance of our gradient estimates to zero as the model improves. Applying our technique to GSM8K and the tasks in BIG-Bench Hard, we find that this MCMC-EM fine-tuning technique typically improves the model's accuracy on held-out examples more than STaR or prompt-tuning with or without CoT.

Machine Unlearning is rising as a new field, driven by the pressing necessity of ensuring privacy in modern artificial intelligence models. This technique primarily aims to eradicate any residual influence of a specific subset of data from the knowledge acquired by a neural model during its training. This work introduces a novel unlearning algorithm, denoted as Distance-based Unlearning via Centroid Kinematics (DUCK), which employs metric learning to guide the removal of samples matching the nearest incorrect centroid in the embedding space. Evaluation of the algorithm's performance is conducted across various benchmark datasets in two distinct scenarios, class removal, and homogeneous sampling removal, obtaining state-of-the-art performance. We also introduce a novel metric, called Adaptive Unlearning Score (AUS), encompassing not only the efficacy of the unlearning process in forgetting target data but also quantifying the performance loss relative to the original model. Additionally, we conducted a thorough investigation of the unlearning mechanism in DUCK, examining its impact on the organization of the feature space and employing explainable AI techniques for deeper insights.

Recent large-scale neural autoregressive sequence models have shown impressive performances on a variety of natural language generation tasks. However, their generated sequences often exhibit degenerate properties such as non-termination, undesirable repetition, and premature termination, when generated with decoding algorithms such as greedy search, beam search, top-k sampling, and nucleus sampling. In this paper, we focus on the problem of non-terminating sequences resulting from an incomplete decoding algorithm. We first define an incomplete probable decoding algorithm which includes greedy search, top-k sampling, and nucleus sampling, beyond the incomplete decoding algorithm originally put forward by Welleck et al. (2020). We then propose a non-monotonic self-terminating language model, which significantly relaxes the constraint of monotonically increasing termination probability in the originally proposed self-terminating language model by Welleck et al. (2020), to address the issue of non-terminating sequences when using incomplete probable decoding algorithms. We prove that our proposed model prevents non-terminating sequences when using not only incomplete probable decoding algorithms but also beam search. We empirically validate our model on sequence completion tasks with various architectures.

Large Language Models (LLMs) have become an indispensable part of natural language processing tasks. However, autoregressive sampling has become an efficiency bottleneck. Multi-Draft Speculative Decoding (MDSD) is a recent approach where, when generating each token, a small draft model generates multiple drafts, and the target LLM verifies them in parallel, ensuring that the final output conforms to the target model distribution. The two main design choices in MDSD are the draft sampling method and the verification algorithm. For a fixed draft sampling method, the optimal acceptance rate is a solution to an optimal transport problem, but the complexity of this problem makes it difficult to solve for the optimal acceptance rate and measure the gap between existing verification algorithms and the theoretical upper bound. This paper discusses the dual of the optimal transport problem, providing a way to efficiently compute the optimal acceptance rate. For the first time, we measure the theoretical upper bound of MDSD efficiency for vocabulary sizes in the thousands and quantify the gap between existing verification algorithms and this bound. We also compare different draft sampling methods based on their optimal acceptance rates. Our results show that the draft sampling method strongly influences the optimal acceptance rate, with sampling without replacement outperforming sampling with replacement. Additionally, existing verification algorithms do not reach the theoretical upper bound for both without replacement and with replacement sampling. Our findings suggest that carefully designed draft sampling methods can potentially improve the optimal acceptance rate and enable the development of verification algorithms that closely match the theoretical upper bound.

Frozen models trained to mimic static datasets can never improve their performance. Models that can employ internet-retrieval for up-to-date information and obtain feedback from humans during deployment provide the promise of both adapting to new information, and improving their performance. In this work we study how to improve internet-driven conversational skills in such a learning framework. We collect deployment data, which we make publicly available, of human interactions, and collect various types of human feedback -- including binary quality measurements, free-form text feedback, and fine-grained reasons for failure. We then study various algorithms for improving from such feedback, including standard supervised learning, rejection sampling, model-guiding and reward-based learning, in order to make recommendations on which type of feedback and algorithms work best. We find the recently introduced Director model (Arora et al., '22) shows significant improvements over other existing approaches.

We present a Learning from Demonstration method for teaching robots to perform search strategies imitated from humans in scenarios where alignment tasks fail due to position uncertainty. The method utilizes human demonstrations to learn both a state invariant dynamics model and an exploration distribution that captures the search area covered by the demonstrator. We present two alternative algorithms for computing a search trajectory from the exploration distribution, one based on sampling and another based on deterministic ergodic control. We augment the search trajectory with forces learnt through the dynamics model to enable searching both in force and position domains. An impedance controller with superposed forces is used for reproducing the learnt strategy. We experimentally evaluate the method on a KUKA LWR4+ performing a 2D peg-in-hole and a 3D electricity socket task. Results show that the proposed method can, with only few human demonstrations, learn to complete the search task.

Large Language Models (LLMs) struggle with reliably generating highly structured outputs, such as program code, mathematical formulas, or well-formed markup. Constrained decoding approaches mitigate this problem by greedily restricting what tokens an LLM can output at each step to guarantee that the output matches a given constraint. Specifically, in grammar-constrained decoding (GCD), the LLM's output must follow a given grammar. In this paper, we demonstrate that GCD techniques (and in general constrained decoding techniques) can distort the LLM's distribution, leading to outputs that are grammatical but appear with likelihoods that are not proportional to the ones given by the LLM, and so ultimately are low-quality. We call the problem of aligning sampling with a grammar constraint, grammar-aligned decoding (GAD), and propose adaptive sampling with approximate expected futures (ASAp), a decoding algorithm that guarantees the output to be grammatical while provably producing outputs that match the conditional probability of the LLM's distribution conditioned on the given grammar constraint. Our algorithm uses prior sample outputs to soundly overapproximate the future grammaticality of different output prefixes. Our evaluation on code generation and structured NLP tasks shows how ASAp often produces outputs with higher likelihood (according to the LLM's distribution) than existing GCD techniques, while still enforcing the desired grammatical constraints.

Leveraging generative Artificial Intelligence (AI), we have transformed a dataset comprising 1,000 scientific papers into an ontological knowledge graph. Through an in-depth structural analysis, we have calculated node degrees, identified communities and connectivities, and evaluated clustering coefficients and betweenness centrality of pivotal nodes, uncovering fascinating knowledge architectures. The graph has an inherently scale-free nature, is highly connected, and can be used for graph reasoning by taking advantage of transitive and isomorphic properties that reveal unprecedented interdisciplinary relationships that can be used to answer queries, identify gaps in knowledge, propose never-before-seen material designs, and predict material behaviors. We compute deep node embeddings for combinatorial node similarity ranking for use in a path sampling strategy links dissimilar concepts that have previously not been related. One comparison revealed structural parallels between biological materials and Beethoven's 9th Symphony, highlighting shared patterns of complexity through isomorphic mapping. In another example, the algorithm proposed a hierarchical mycelium-based composite based on integrating path sampling with principles extracted from Kandinsky's 'Composition VII' painting. The resulting material integrates an innovative set of concepts that include a balance of chaos/order, adjustable porosity, mechanical strength, and complex patterned chemical functionalization. We uncover other isomorphisms across science, technology and art, revealing a nuanced ontology of immanence that reveal a context-dependent heterarchical interplay of constituents. Graph-based generative AI achieves a far higher degree of novelty, explorative capacity, and technical detail, than conventional approaches and establishes a widely useful framework for innovation by revealing hidden connections.

There is a growing concern that learned conditional generative models may output samples that are substantially similar to some copyrighted data C that was in their training set. We give a formal definition of near access-freeness (NAF) and prove bounds on the probability that a model satisfying this definition outputs a sample similar to C, even if C is included in its training set. Roughly speaking, a generative model p is $k-NAF if for every potentially copyrighted data C, the output of p diverges by at most k-bits from the output of a model q that did not access C at all$. We also give generative model learning algorithms, which efficiently modify the original generative model learning algorithm in a black box manner, that output generative models with strong bounds on the probability of sampling protected content. Furthermore, we provide promising experiments for both language (transformers) and image (diffusion) generative models, showing minimal degradation in output quality while ensuring strong protections against sampling protected content.

We introduce Interleaved Gibbs Diffusion (IGD), a novel generative modeling framework for mixed continuous-discrete data, focusing on constrained generation problems. Prior works on discrete and continuous-discrete diffusion models assume factorized denoising distribution for fast generation, which can hinder the modeling of strong dependencies between random variables encountered in constrained generation. IGD moves beyond this by interleaving continuous and discrete denoising algorithms via a discrete time Gibbs sampling type Markov chain. IGD provides flexibility in the choice of denoisers, allows conditional generation via state-space doubling and inference time scaling via the ReDeNoise method. Empirical evaluations on three challenging tasks-solving 3-SAT, generating molecule structures, and generating layouts-demonstrate state-of-the-art performance. Notably, IGD achieves a 7% improvement on 3-SAT out of the box and achieves state-of-the-art results in molecule generation without relying on equivariant diffusion or domain-specific architectures. We explore a wide range of modeling, and interleaving strategies along with hyperparameters in each of these problems.

Recent advances in AI have led to significant results in robotic learning, but skills like grasping remain partially solved. Many recent works exploit synthetic grasping datasets to learn to grasp unknown objects. However, those datasets were generated using simple grasp sampling methods using priors. Recently, Quality-Diversity (QD) algorithms have been proven to make grasp sampling significantly more efficient. In this work, we extend QDG-6DoF, a QD framework for generating object-centric grasps, to scale up the production of synthetic grasping datasets. We propose a data augmentation method that combines the transformation of object meshes with transfer learning from previous grasping repertoires. The conducted experiments show that this approach reduces the number of required evaluations per discovered robust grasp by up to 20%. We used this approach to generate QDGset, a dataset of 6DoF grasp poses that contains about 3.5 and 4.5 times more grasps and objects, respectively, than the previous state-of-the-art. Our method allows anyone to easily generate data, eventually contributing to a large-scale collaborative dataset of synthetic grasps.

Policy-based reinforcement learning algorithms are widely used in various fields. Among them, mainstream policy optimization algorithms such as TRPO and PPO introduce importance sampling into policy iteration, which allows the reuse of historical data. However, this can also lead to a high variance of the surrogate objective and indirectly affects the stability and convergence of the algorithm. In this paper, we first derived an upper bound of the surrogate objective variance, which can grow quadratically with the increase of the surrogate objective. Next, we proposed the dropout technique to avoid the excessive increase of the surrogate objective variance caused by importance sampling. Then, we introduced a general reinforcement learning framework applicable to mainstream policy optimization methods, and applied the dropout technique to the PPO algorithm to obtain the D-PPO variant. Finally, we conduct comparative experiments between D-PPO and PPO algorithms in the Atari 2600 environment, and the results show that D-PPO achieved significant performance improvements compared to PPO, and effectively limited the excessive increase of the surrogate objective variance during training.

Off-policy dynamic programming (DP) techniques such as Q-learning have proven to be important in sequential decision-making problems. In the presence of function approximation, however, these techniques often diverge due to the absence of Bellman completeness in the function classes considered, a crucial condition for the success of DP-based methods. In this paper, we show how off-policy learning techniques based on return-conditioned supervised learning (RCSL) are able to circumvent these challenges of Bellman completeness, converging under significantly more relaxed assumptions inherited from supervised learning. We prove there exists a natural environment in which if one uses two-layer multilayer perceptron as the function approximator, the layer width needs to grow linearly with the state space size to satisfy Bellman completeness while a constant layer width is enough for RCSL. These findings take a step towards explaining the superior empirical performance of RCSL methods compared to DP-based methods in environments with near-optimal datasets. Furthermore, in order to learn from sub-optimal datasets, we propose a simple framework called MBRCSL, granting RCSL methods the ability of dynamic programming to stitch together segments from distinct trajectories. MBRCSL leverages learned dynamics models and forward sampling to accomplish trajectory stitching while avoiding the need for Bellman completeness that plagues all dynamic programming algorithms. We propose both theoretical analysis and experimental evaluation to back these claims, outperforming state-of-the-art model-free and model-based offline RL algorithms across several simulated robotics problems.

This paper studies the theoretical framework of the alignment process of generative models with Reinforcement Learning from Human Feedback (RLHF). We consider a standard mathematical formulation, the reverse-KL regularized contextual bandit for RLHF. Despite its widespread practical application, a rigorous theoretical analysis of this formulation remains open. We investigate its behavior in three distinct settings -- offline, online, and hybrid -- and propose efficient algorithms with finite-sample theoretical guarantees. Moving towards practical applications, our framework, with a robust approximation of the information-theoretical policy improvement oracle, naturally gives rise to several novel RLHF algorithms. This includes an iterative version of the Direct Preference Optimization (DPO) algorithm for online settings, and a multi-step rejection sampling strategy for offline scenarios. Our empirical evaluations on real-world alignment experiment of large language model demonstrate that these proposed methods significantly surpass existing strong baselines, such as DPO and Rejection Sampling Optimization (RSO), showcasing the connections between solid theoretical foundations and their powerful practical implementations.

Automated audio captioning (AAC) aims to generate informative descriptions for various sounds from nature and/or human activities. In recent years, AAC has quickly attracted research interest, with state-of-the-art systems now relying on a sequence-to-sequence (seq2seq) backbone powered by strong models such as Transformers. Following the macro-trend of applied machine learning research, in this work, we strive to improve the performance of seq2seq AAC models by extensively leveraging pretrained models and large language models (LLMs). Specifically, we utilize BEATs to extract fine-grained audio features. Then, we employ Instructor LLM to fetch text embeddings of captions, and infuse their language-modality knowledge into BEATs audio features via an auxiliary InfoNCE loss function. Moreover, we propose a novel data augmentation method that uses ChatGPT to produce caption mix-ups (i.e., grammatical and compact combinations of two captions) which, together with the corresponding audio mixtures, increase not only the amount but also the complexity and diversity of training data. During inference, we propose to employ nucleus sampling and a hybrid reranking algorithm, which has not been explored in AAC research. Combining our efforts, our model achieves a new state-of-the-art 32.6 SPIDEr-FL score on the Clotho evaluation split, and wins the 2023 DCASE AAC challenge.

In this paper, we consider non-convex multi-block bilevel optimization (MBBO) problems, which involve mgg 1 lower level problems and have important applications in machine learning. Designing a stochastic gradient and controlling its variance is more intricate due to the hierarchical sampling of blocks and data and the unique challenge of estimating hyper-gradient. We aim to achieve three nice properties for our algorithm: (a) matching the state-of-the-art complexity of standard BO problems with a single block; (b) achieving parallel speedup by sampling I blocks and sampling B samples for each sampled block per-iteration; (c) avoiding the computation of the inverse of a high-dimensional Hessian matrix estimator. However, it is non-trivial to achieve all of these by observing that existing works only achieve one or two of these properties. To address the involved challenges for achieving (a, b, c), we propose two stochastic algorithms by using advanced blockwise variance-reduction techniques for tracking the Hessian matrices (for low-dimensional problems) or the Hessian-vector products (for high-dimensional problems), and prove an iteration complexity of O(mepsilon^{-3I(I<m)}{II} + mepsilon^{-3}{IB}) for finding an epsilon-stationary point under appropriate conditions. We also conduct experiments to verify the effectiveness of the proposed algorithms comparing with existing MBBO algorithms.

Neural Radiance Field (NeRF) based rendering has attracted growing attention thanks to its state-of-the-art (SOTA) rendering quality and wide applications in Augmented and Virtual Reality (AR/VR). However, immersive real-time (> 30 FPS) NeRF based rendering enabled interactions are still limited due to the low achievable throughput on AR/VR devices. To this end, we first profile SOTA efficient NeRF algorithms on commercial devices and identify two primary causes of the aforementioned inefficiency: (1) the uniform point sampling and (2) the dense accesses and computations of the required embeddings in NeRF. Furthermore, we propose RT-NeRF, which to the best of our knowledge is the first algorithm-hardware co-design acceleration of NeRF. Specifically, on the algorithm level, RT-NeRF integrates an efficient rendering pipeline for largely alleviating the inefficiency due to the commonly adopted uniform point sampling method in NeRF by directly computing the geometry of pre-existing points. Additionally, RT-NeRF leverages a coarse-grained view-dependent computing ordering scheme for eliminating the (unnecessary) processing of invisible points. On the hardware level, our proposed RT-NeRF accelerator (1) adopts a hybrid encoding scheme to adaptively switch between a bitmap- or coordinate-based sparsity encoding format for NeRF's sparse embeddings, aiming to maximize the storage savings and thus reduce the required DRAM accesses while supporting efficient NeRF decoding; and (2) integrates both a dual-purpose bi-direction adder & search tree and a high-density sparse search unit to coordinate the two aforementioned encoding formats. Extensive experiments on eight datasets consistently validate the effectiveness of RT-NeRF, achieving a large throughput improvement (e.g., 9.7x - 3,201x) while maintaining the rendering quality as compared with SOTA efficient NeRF solutions.

In this work, we present a novel algorithm based on an it-erative sampling of random Gaussian blobs for black-box face recovery, given only an output feature vector of deep face recognition systems. We attack the state-of-the-art face recognition system (ArcFace) to test our algorithm. Another network with different architecture (FaceNet) is used as an independent critic showing that the target person can be identified with the reconstructed image even with no access to the attacked model. Furthermore, our algorithm requires a significantly less number of queries compared to the state-of-the-art solution.

Solving complex planning problems requires Large Language Models (LLMs) to explicitly model the state transition to avoid rule violations, comply with constraints, and ensure optimality-a task hindered by the inherent ambiguity of natural language. To overcome such ambiguity, Planning Domain Definition Language (PDDL) is leveraged as a planning abstraction that enables precise and formal state descriptions. With PDDL, we can generate a symbolic world model where classic searching algorithms, such as A*, can be seamlessly applied to find optimal plans. However, directly generating PDDL domains with current LLMs remains an open challenge due to the lack of PDDL training data. To address this challenge, we propose to scale up the test-time computation of LLMs to enhance their PDDL reasoning capabilities, thereby enabling the generation of high-quality PDDL domains. Specifically, we introduce a simple yet effective algorithm, which first employs a Best-of-N sampling approach to improve the quality of the initial solution and then refines the solution in a fine-grained manner with verbalized machine learning. Our method outperforms o1-mini by a considerable margin in the generation of PDDL domain, achieving over 50% success rate on two tasks (i.e., generating PDDL domains from natural language description or PDDL problems). This is done without requiring additional training. By taking advantage of PDDL as state abstraction, our method is able to outperform current state-of-the-art methods on almost all competition-level planning tasks.

We study methods for efficiently aligning large language models (LLMs) with human preferences given budgeted online feedback. We first formulate the LLM alignment problem in the frame of contextual dueling bandits. This formulation, subsuming recent paradigms such as online RLHF and online DPO, inherently quests for sample-efficient algorithms that incorporate online active exploration. Leveraging insights from bandit theory, we introduce a unified algorithm based on Thompson sampling and highlight its applications in two distinct LLM alignment scenarios. The practical agent that efficiently implements this algorithm, named SEA (Sample-Efficient Alignment), is empirically validated through extensive experiments across three model scales (1B, 2.8B, 6.9B) and three preference learning algorithms (DPO, IPO, SLiC). The results demonstrate that SEA achieves highly sample-efficient alignment with oracle's preferences, outperforming recent active exploration methods for LLMs. Additionally, we release the implementation of SEA together with an efficient codebase designed for online alignment of LLMs, aiming to accelerate future research in this field.

Following the success of Proximal Policy Optimization (PPO) for Reinforcement Learning from Human Feedback (RLHF), new techniques such as Sequence Likelihood Calibration (SLiC) and Direct Policy Optimization (DPO) have been proposed that are offline in nature and use rewards in an indirect manner. These techniques, in particular DPO, have recently become the tools of choice for LLM alignment due to their scalability and performance. However, they leave behind important features of the PPO approach. Methods such as SLiC or RRHF make use of the Reward Model (RM) only for ranking/preference, losing fine-grained information and ignoring the parametric form of the RM (eg., Bradley-Terry, Plackett-Luce), while methods such as DPO do not use even a separate reward model. In this work, we propose a novel approach, named BRAIn, that re-introduces the RM as part of a distribution matching approach.BRAIn considers the LLM distribution conditioned on the assumption of output goodness and applies Bayes theorem to derive an intractable posterior distribution where the RM is explicitly represented. BRAIn then distills this posterior into an amortized inference network through self-normalized importance sampling, leading to a scalable offline algorithm that significantly outperforms prior art in summarization and AntropicHH tasks. BRAIn also has interesting connections to PPO and DPO for specific RM choices.

In this paper, we introduce a novel concept of user-entity differential privacy (UeDP) to provide formal privacy protection simultaneously to both sensitive entities in textual data and data owners in learning natural language models (NLMs). To preserve UeDP, we developed a novel algorithm, called UeDP-Alg, optimizing the trade-off between privacy loss and model utility with a tight sensitivity bound derived from seamlessly combining user and sensitive entity sampling processes. An extensive theoretical analysis and evaluation show that our UeDP-Alg outperforms baseline approaches in model utility under the same privacy budget consumption on several NLM tasks, using benchmark datasets.

We aim to train a multi-task model such that users can adjust the desired compute budget and relative importance of task performances after deployment, without retraining. This enables optimizing performance for dynamically varying user needs, without heavy computational overhead to train and save models for various scenarios. To this end, we propose a multi-task model consisting of a shared encoder and task-specific decoders where both encoder and decoder channel widths are slimmable. Our key idea is to control the task importance by varying the capacities of task-specific decoders, while controlling the total computational cost by jointly adjusting the encoder capacity. This improves overall accuracy by allowing a stronger encoder for a given budget, increases control over computational cost, and delivers high-quality slimmed sub-architectures based on user's constraints. Our training strategy involves a novel 'Configuration-Invariant Knowledge Distillation' loss that enforces backbone representations to be invariant under different runtime width configurations to enhance accuracy. Further, we present a simple but effective search algorithm that translates user constraints to runtime width configurations of both the shared encoder and task decoders, for sampling the sub-architectures. The key rule for the search algorithm is to provide a larger computational budget to the higher preferred task decoder, while searching a shared encoder configuration that enhances the overall MTL performance. Various experiments on three multi-task benchmarks (PASCALContext, NYUDv2, and CIFAR100-MTL) with diverse backbone architectures demonstrate the advantage of our approach. For example, our method shows a higher controllability by ~33.5% in the NYUD-v2 dataset over prior methods, while incurring much less compute cost.

We investigate the extent to which offline demonstration data can improve online learning. It is natural to expect some improvement, but the question is how, and by how much? We show that the degree of improvement must depend on the quality of the demonstration data. To generate portable insights, we focus on Thompson sampling (TS) applied to a multi-armed bandit as a prototypical online learning algorithm and model. The demonstration data is generated by an expert with a given competence level, a notion we introduce. We propose an informed TS algorithm that utilizes the demonstration data in a coherent way through Bayes' rule and derive a prior-dependent Bayesian regret bound. This offers insight into how pretraining can greatly improve online performance and how the degree of improvement increases with the expert's competence level. We also develop a practical, approximate informed TS algorithm through Bayesian bootstrapping and show substantial empirical regret reduction through experiments.

Subword units are an effective way to alleviate the open vocabulary problems in neural machine translation (NMT). While sentences are usually converted into unique subword sequences, subword segmentation is potentially ambiguous and multiple segmentations are possible even with the same vocabulary. The question addressed in this paper is whether it is possible to harness the segmentation ambiguity as a noise to improve the robustness of NMT. We present a simple regularization method, subword regularization, which trains the model with multiple subword segmentations probabilistically sampled during training. In addition, for better subword sampling, we propose a new subword segmentation algorithm based on a unigram language model. We experiment with multiple corpora and report consistent improvements especially on low resource and out-of-domain settings.

We present Envision3D, a novel method for efficiently generating high-quality 3D content from a single image. Recent methods that extract 3D content from multi-view images generated by diffusion models show great potential. However, it is still challenging for diffusion models to generate dense multi-view consistent images, which is crucial for the quality of 3D content extraction. To address this issue, we propose a novel cascade diffusion framework, which decomposes the challenging dense views generation task into two tractable stages, namely anchor views generation and anchor views interpolation. In the first stage, we train the image diffusion model to generate global consistent anchor views conditioning on image-normal pairs. Subsequently, leveraging our video diffusion model fine-tuned on consecutive multi-view images, we conduct interpolation on the previous anchor views to generate extra dense views. This framework yields dense, multi-view consistent images, providing comprehensive 3D information. To further enhance the overall generation quality, we introduce a coarse-to-fine sampling strategy for the reconstruction algorithm to robustly extract textured meshes from the generated dense images. Extensive experiments demonstrate that our method is capable of generating high-quality 3D content in terms of texture and geometry, surpassing previous image-to-3D baseline methods.

The coverage and composition of the pretraining data significantly impacts the generalization ability of Large Language Models (LLMs). Despite its importance, recent LLMs still rely on heuristics and trial and error to increase or reduce the influence of data-domains. We propose DOmain reweighting with Generalization Estimation (DoGE), which optimizes the probability of sampling from each domain (domain weights) in a principled way. Our approach is a two-stage process consisting of (i) training a proxy model to obtain domain weights using a bi-level optimization algorithm; (ii) training a larger base model by sampling training domains according to the learned domain weights. In our experiments, we extensively show how DoGE improves the generalization of the base model to any target data mixture. On the SlimPajama dataset, our base model gets better perplexity and few-shot reasoning accuracies across 6 tasks compared to baseline methods. Moreover, aiming to generalize to out-of-domain target tasks, which is unseen in the pretraining corpus (OOD domain), DoGE can effectively identify inter-domain dependencies, and consistently achieves better test perplexity on the target domain.

Offline reinforcement learning faces a significant challenge of value over-estimation due to the distributional drift between the dataset and the current learned policy, leading to learning failure in practice. The common approach is to incorporate a penalty term to reward or value estimation in the Bellman iterations. Meanwhile, to avoid extrapolation on out-of-distribution (OOD) states and actions, existing methods focus on conservative Q-function estimation. In this paper, we propose Conservative State Value Estimation (CSVE), a new approach that learns conservative V-function via directly imposing penalty on OOD states. Compared to prior work, CSVE allows more effective in-data policy optimization with conservative value guarantees. Further, we apply CSVE and develop a practical actor-critic algorithm in which the critic does the conservative value estimation by additionally sampling and penalizing the states around the dataset, and the actor applies advantage weighted updates extended with state exploration to improve the policy. We evaluate in classic continual control tasks of D4RL, showing that our method performs better than the conservative Q-function learning methods and is strongly competitive among recent SOTA methods.

The alignments of reasoning abilities between smaller and larger Language Models are largely conducted via Supervised Fine-Tuning (SFT) using demonstrations generated from robust Large Language Models (LLMs). Although these approaches deliver more performant models, they do not show sufficiently strong generalization ability as the training only relies on the provided demonstrations. In this paper, we propose the Self-refine Instruction-tuning method that elicits Smaller Language Models to self-refine their abilities. Our approach is based on a two-stage process, where reasoning abilities are first transferred between LLMs and Small Language Models (SLMs) via Instruction-tuning on demonstrations provided by LLMs, and then the instructed models Self-refine their abilities through preference optimization strategies. In particular, the second phase operates refinement heuristics based on the Direct Preference Optimization algorithm, where the SLMs are elicited to deliver a series of reasoning paths by automatically sampling the generated responses and providing rewards using ground truths from the LLMs. Results obtained on commonsense and math reasoning tasks show that this approach significantly outperforms Instruction-tuning in both in-domain and out-domain scenarios, aligning the reasoning abilities of Smaller and Larger Language Models.

Privacy amplification exploits randomness in data selection to provide tighter differential privacy (DP) guarantees. This analysis is key to DP-SGD's success in machine learning, but, is not readily applicable to the newer state-of-the-art algorithms. This is because these algorithms, known as DP-FTRL, use the matrix mechanism to add correlated noise instead of independent noise as in DP-SGD. In this paper, we propose "MMCC", the first algorithm to analyze privacy amplification via sampling for any generic matrix mechanism. MMCC is nearly tight in that it approaches a lower bound as epsilonto0. To analyze correlated outputs in MMCC, we prove that they can be analyzed as if they were independent, by conditioning them on prior outputs. Our "conditional composition theorem" has broad utility: we use it to show that the noise added to binary-tree-DP-FTRL can asymptotically match the noise added to DP-SGD with amplification. Our amplification algorithm also has practical empirical utility: we show it leads to significant improvement in the privacy-utility trade-offs for DP-FTRL algorithms on standard benchmarks.

This paper proposes a policy learning algorithm based on the Koopman operator theory and policy gradient approach, which seeks to approximate an unknown dynamical system and search for optimal policy simultaneously, using the observations gathered through interaction with the environment. The proposed algorithm has two innovations: first, it introduces the so-called deep Koopman representation into the policy gradient to achieve a linear approximation of the unknown dynamical system, all with the purpose of improving data efficiency; second, the accumulated errors for long-term tasks induced by approximating system dynamics are avoided by applying Bellman's principle of optimality. Furthermore, a theoretical analysis is provided to prove the asymptotic convergence of the proposed algorithm and characterize the corresponding sampling complexity. These conclusions are also supported by simulations on several challenging benchmark environments.

Federated bilevel optimization has received increasing attention in various emerging machine learning and communication applications. Recently, several Hessian-vector-based algorithms have been proposed to solve the federated bilevel optimization problem. However, several important properties in federated learning such as the partial client participation and the linear speedup for convergence (i.e., the convergence rate and complexity are improved linearly with respect to the number of sampled clients) in the presence of non-i.i.d.~datasets, still remain open. In this paper, we fill these gaps by proposing a new federated bilevel algorithm named FedMBO with a novel client sampling scheme in the federated hypergradient estimation. We show that FedMBO achieves a convergence rate of Obig(1{nK}+1{K}+sqrt{n}{K^{3/2}}big) on non-i.i.d.~datasets, where n is the number of participating clients in each round, and K is the total number of iteration. This is the first theoretical linear speedup result for non-i.i.d.~federated bilevel optimization. Extensive experiments validate our theoretical results and demonstrate the effectiveness of our proposed method.

Recently, the impressive empirical success of policy gradient (PG) methods has catalyzed the development of their theoretical foundations. Despite the huge efforts directed at the design of efficient stochastic PG-type algorithms, the understanding of their convergence to a globally optimal policy is still limited. In this work, we develop improved global convergence guarantees for a general class of Fisher-non-degenerate parameterized policies which allows to address the case of continuous state action spaces. First, we propose a Normalized Policy Gradient method with Implicit Gradient Transport (N-PG-IGT) and derive a mathcal{O}(varepsilon^{-2.5}) sample complexity of this method for finding a global varepsilon-optimal policy. Improving over the previously known mathcal{O}(varepsilon^{-3}) complexity, this algorithm does not require the use of importance sampling or second-order information and samples only one trajectory per iteration. Second, we further improve this complexity to mathcal{mathcal{O} }(varepsilon^{-2}) by considering a Hessian-Aided Recursive Policy Gradient ((N)-HARPG) algorithm enhanced with a correction based on a Hessian-vector product. Interestingly, both algorithms are (i) simple and easy to implement: single-loop, do not require large batches of trajectories and sample at most two trajectories per iteration; (ii) computationally and memory efficient: they do not require expensive subroutines at each iteration and can be implemented with memory linear in the dimension of parameters.

Large transformer models trained on diverse datasets have shown a remarkable ability to learn in-context, achieving high few-shot performance on tasks they were not explicitly trained to solve. In this paper, we study the in-context learning capabilities of transformers in decision-making problems, i.e., reinforcement learning (RL) for bandits and Markov decision processes. To do so, we introduce and study Decision-Pretrained Transformer (DPT), a supervised pretraining method where the transformer predicts an optimal action given a query state and an in-context dataset of interactions, across a diverse set of tasks. This procedure, while simple, produces a model with several surprising capabilities. We find that the pretrained transformer can be used to solve a range of RL problems in-context, exhibiting both exploration online and conservatism offline, despite not being explicitly trained to do so. The model also generalizes beyond the pretraining distribution to new tasks and automatically adapts its decision-making strategies to unknown structure. Theoretically, we show DPT can be viewed as an efficient implementation of Bayesian posterior sampling, a provably sample-efficient RL algorithm. We further leverage this connection to provide guarantees on the regret of the in-context algorithm yielded by DPT, and prove that it can learn faster than algorithms used to generate the pretraining data. These results suggest a promising yet simple path towards instilling strong in-context decision-making abilities in transformers.

While score-based generative models are the model of choice across diverse domains, there are limited tools available for controlling inference-time behavior in a principled manner, e.g. for composing multiple pretrained models. Existing classifier-free guidance methods use a simple heuristic to mix conditional and unconditional scores to approximately sample from conditional distributions. However, such methods do not approximate the intermediate distributions, necessitating additional 'corrector' steps. In this work, we provide an efficient and principled method for sampling from a sequence of annealed, geometric-averaged, or product distributions derived from pretrained score-based models. We derive a weighted simulation scheme which we call Feynman-Kac Correctors (FKCs) based on the celebrated Feynman-Kac formula by carefully accounting for terms in the appropriate partial differential equations (PDEs). To simulate these PDEs, we propose Sequential Monte Carlo (SMC) resampling algorithms that leverage inference-time scaling to improve sampling quality. We empirically demonstrate the utility of our methods by proposing amortized sampling via inference-time temperature annealing, improving multi-objective molecule generation using pretrained models, and improving classifier-free guidance for text-to-image generation. Our code is available at https://github.com/martaskrt/fkc-diffusion.

Instruction-finetuned code language models (LMs) have shown promise in various programming tasks. They are trained, using a language modeling objective, on natural language instructions and gold code snippet pairs. Recent evidence suggests that these models, never exposed to incorrect solutions during training, often struggle to distinguish between correct and incorrect solutions. This observation raises our inquiry: Can preference learning, which trains models to prefer correct solutions over incorrect ones, help push the boundaries of code LMs even further? We propose PLUM, a novel preference learning framework augmented with test cases tailored for code LMs.PLUM aims to investigate the key success factors and potential benefits of preference learning in code LMs, which remain elusive despite its success in aligning LMs with human values. PLUM consists of three stages: (1) Generating test cases for natural language instructions, (2) sampling candidate solutions from the policy and evaluating them against the test cases to create a preference dataset, which is then used to (3) train the policy with a preference learning algorithm. Experiments demonstrate that PLUM substantially improves the performance of existing code LMs on established code generation benchmarks such as HumanEval (+) and MBPP (+), even for the state-of-the-art open-source language model CodeQwen-1.5-7B-Chat. PLUM complements the supervised fine-tuning (SFT) stage, demonstrating synergistic effects.

Given an input sequence (or prefix), modern language models often assign high probabilities to output sequences that are repetitive, incoherent, or irrelevant to the prefix; as such, model-generated text also contains such artifacts. To address these issues we present RankGen, a 1.2B parameter encoder model for English that scores model generations given a prefix. RankGen can be flexibly incorporated as a scoring function in beam search and used to decode from any pretrained language model. We train RankGen using large-scale contrastive learning to map a prefix close to the ground-truth sequence that follows it and far away from two types of negatives: (1) random sequences from the same document as the prefix, and (2) sequences generated from a large language model conditioned on the prefix. Experiments across four different language models (345M-11B parameters) and two domains show that RankGen significantly outperforms decoding algorithms like nucleus, top-k, and typical sampling, as well as contrastive decoding and search, on both automatic metrics (85.0 vs 77.3 MAUVE over nucleus) as well as human evaluations with English writers (74.5% human preference over nucleus sampling). Analysis reveals that RankGen outputs are more relevant to the prefix and improve continuity and coherence compared to baselines. We release our model checkpoints, code, and human preference data with explanations to facilitate future research.

In recent years, advancements in generative models have significantly expanded the capabilities of text-to-3D generation. Many approaches rely on Score Distillation Sampling (SDS) technology. However, SDS struggles to accommodate multi-condition inputs, such as text and visual prompts, in customized generation tasks. To explore the core reasons, we decompose SDS into a difference term and a classifier-free guidance term. Our analysis identifies the core issue as arising from the difference term and the random noise addition during the optimization process, both contributing to deviations from the target mode during distillation. To address this, we propose a novel algorithm, Classifier Score Matching (CSM), which removes the difference term in SDS and uses a deterministic noise addition process to reduce noise during optimization, effectively overcoming the low-quality limitations of SDS in our customized generation framework. Based on CSM, we integrate visual prompt information with an attention fusion mechanism and sampling guidance techniques, forming the Visual Prompt CSM (VPCSM) algorithm. Furthermore, we introduce a Semantic-Geometry Calibration (SGC) module to enhance quality through improved textual information integration. We present our approach as TV-3DG, with extensive experiments demonstrating its capability to achieve stable, high-quality, customized 3D generation. Project page: https://yjhboy.github.io/TV-3DG

Recent research interest in the learning-based processing of garments, from virtual fitting to generation and reconstruction, stumbles on a scarcity of high-quality public data in the domain. We contribute to resolving this need by presenting the first large-scale synthetic dataset of 3D made-to-measure garments with sewing patterns, as well as its generation pipeline. GarmentCodeData contains 115,000 data points that cover a variety of designs in many common garment categories: tops, shirts, dresses, jumpsuits, skirts, pants, etc., fitted to a variety of body shapes sampled from a custom statistical body model based on CAESAR, as well as a standard reference body shape, applying three different textile materials. To enable the creation of datasets of such complexity, we introduce a set of algorithms for automatically taking tailor's measures on sampled body shapes, sampling strategies for sewing pattern design, and propose an automatic, open-source 3D garment draping pipeline based on a fast XPBD simulator, while contributing several solutions for collision resolution and drape correctness to enable scalability. Project Page: https://igl.ethz.ch/projects/GarmentCodeData/

Large transformer models pretrained on offline reinforcement learning datasets have demonstrated remarkable in-context reinforcement learning (ICRL) capabilities, where they can make good decisions when prompted with interaction trajectories from unseen environments. However, when and how transformers can be trained to perform ICRL have not been theoretically well-understood. In particular, it is unclear which reinforcement-learning algorithms transformers can perform in context, and how distribution mismatch in offline training data affects the learned algorithms. This paper provides a theoretical framework that analyzes supervised pretraining for ICRL. This includes two recently proposed training methods -- algorithm distillation and decision-pretrained transformers. First, assuming model realizability, we prove the supervised-pretrained transformer will imitate the conditional expectation of the expert algorithm given the observed trajectory. The generalization error will scale with model capacity and a distribution divergence factor between the expert and offline algorithms. Second, we show transformers with ReLU attention can efficiently approximate near-optimal online reinforcement learning algorithms like LinUCB and Thompson sampling for stochastic linear bandits, and UCB-VI for tabular Markov decision processes. This provides the first quantitative analysis of the ICRL capabilities of transformers pretrained from offline trajectories.

Investigating the reasoning abilities of transformer models, and discovering new challenging tasks for them, has been a topic of much interest. Recent studies have found these models to be surprisingly strong at performing deductive reasoning over formal logical theories expressed in natural language. A shortcoming of these studies, however, is that they do not take into account that logical theories, when sampled uniformly at random, do not necessarily lead to hard instances. We propose a new methodology for creating challenging algorithmic reasoning datasets that focus on natural language satisfiability (NLSat) problems. The key idea is to draw insights from empirical sampling of hard propositional SAT problems and from complexity-theoretic studies of language. This methodology allows us to distinguish easy from hard instances, and to systematically increase the complexity of existing reasoning benchmarks such as RuleTaker. We find that current transformers, given sufficient training data, are surprisingly robust at solving the resulting NLSat problems of substantially increased difficulty. They also exhibit some degree of scale-invariance - the ability to generalize to problems of larger size and scope. Our results, however, reveal important limitations too: a careful sampling of training data is crucial for building models that generalize to larger problems, and transformer models' limited scale-invariance suggests they are far from learning robust deductive reasoning algorithms.

Recent advancements in reinforcement learning have made significant impacts across various domains, yet they often struggle in complex multi-agent environments due to issues like algorithm instability, low sampling efficiency, and the challenges of exploration and dimensionality explosion. Hierarchical reinforcement learning (HRL) offers a structured approach to decompose complex tasks into simpler sub-tasks, which is promising for multi-agent settings. This paper advances the field by introducing a hierarchical architecture that autonomously generates effective subgoals without explicit constraints, enhancing both flexibility and stability in training. We propose a dynamic goal generation strategy that adapts based on environmental changes. This method significantly improves the adaptability and sample efficiency of the learning process. Furthermore, we address the critical issue of credit assignment in multi-agent systems by synergizing our hierarchical architecture with a modified QMIX network, thus improving overall strategy coordination and efficiency. Comparative experiments with mainstream reinforcement learning algorithms demonstrate the superior convergence speed and performance of our approach in both single-agent and multi-agent environments, confirming its effectiveness and flexibility in complex scenarios. Our code is open-sourced at: https://github.com/SICC-Group/GMAH.

Diffusion models have shown impressive performance in many domains, including image generation, time series prediction, and reinforcement learning. The algorithm demonstrates superior performance over the traditional GAN and transformer based methods. However, the model's capability to follow natural language instructions (e.g., spatial relationships between objects, generating complex scenes) is still unsatisfactory. This has been an important research area to enhance such capability. Prior works adopt reinforcement learning to adjust the behavior of the diffusion models. However, RL methods not only require careful reward design and complex hyperparameter tuning, but also fails to incorporate rich natural language feedback. In this work, we propose iterative prompt relabeling (IP-RLDF), a novel algorithm that aligns images to text through iterative image sampling and prompt relabeling. IP-RLDF first samples a batch of images conditioned on the text, then relabels the text prompts of unmatched text-image pairs with classifier feedback. We conduct thorough experiments on three different models, including SDv2, GLIGEN, and SDXL, testing their capability to generate images following instructions. With IP-RLDF, we improved up to 15.22% (absolute improvement) on the challenging spatial relation VISOR benchmark, demonstrating superior performance compared to previous RL methods.

In recent years, persistent homology (PH) has been successfully applied to real-world data in many different settings. Despite significant computational advances, PH algorithms do not yet scale to large datasets preventing interesting applications. One approach to address computational issues posed by PH is to select a set of landmarks by subsampling from the data. Currently, these landmark points are chosen either at random or using the maxmin algorithm. Neither is ideal as random selection tends to favour dense areas of the data while the maxmin algorithm is very sensitive to noise. Here, we propose a novel approach to select landmarks specifically for PH that preserves coarse topological information of the original dataset. Our method is motivated by the Mayer-Vietoris sequence and requires only local PH computation thus enabling efficient computation. We test our landmarks on artificial datasets which contain different levels of noise and compare them to standard landmark selection techniques. We demonstrate that our landmark selection outperforms standard methods as well as a subsampling technique based on an outlier-robust version of the k--means algorithm for low sampling densities in noisy data with respect to robustness to outliers.

Unsupervised learning of probabilistic models is a central yet challenging problem in machine learning. Specifically, designing models with tractable learning, sampling, inference and evaluation is crucial in solving this task. We extend the space of such models using real-valued non-volume preserving (real NVP) transformations, a set of powerful invertible and learnable transformations, resulting in an unsupervised learning algorithm with exact log-likelihood computation, exact sampling, exact inference of latent variables, and an interpretable latent space. We demonstrate its ability to model natural images on four datasets through sampling, log-likelihood evaluation and latent variable manipulations.

Diffusion models have shown promising results for a wide range of generative tasks with continuous data, such as image and audio synthesis. However, little progress has been made on using diffusion models to generate discrete symbolic music because this new class of generative models are not well suited for discrete data while its iterative sampling process is computationally expensive. In this work, we propose a diffusion model combined with a Generative Adversarial Network, aiming to (i) alleviate one of the remaining challenges in algorithmic music generation which is the control of generation towards a target emotion, and (ii) mitigate the slow sampling drawback of diffusion models applied to symbolic music generation. We first used a trained Variational Autoencoder to obtain embeddings of a symbolic music dataset with emotion labels and then used those to train a diffusion model. Our results demonstrate the successful control of our diffusion model to generate symbolic music with a desired emotion. Our model achieves several orders of magnitude improvement in computational cost, requiring merely four time steps to denoise while the steps required by current state-of-the-art diffusion models for symbolic music generation is in the order of thousands.

In online reinforcement learning (online RL), balancing exploration and exploitation is crucial for finding an optimal policy in a sample-efficient way. To achieve this, existing sample-efficient online RL algorithms typically consist of three components: estimation, planning, and exploration. However, in order to cope with general function approximators, most of them involve impractical algorithmic components to incentivize exploration, such as optimization within data-dependent level-sets or complicated sampling procedures. To address this challenge, we propose an easy-to-implement RL framework called Maximize to Explore (MEX), which only needs to optimize unconstrainedly a single objective that integrates the estimation and planning components while balancing exploration and exploitation automatically. Theoretically, we prove that MEX achieves a sublinear regret with general function approximations for Markov decision processes (MDP) and is further extendable to two-player zero-sum Markov games (MG). Meanwhile, we adapt deep RL baselines to design practical versions of MEX, in both model-free and model-based manners, which can outperform baselines by a stable margin in various MuJoCo environments with sparse rewards. Compared with existing sample-efficient online RL algorithms with general function approximations, MEX achieves similar sample efficiency while enjoying a lower computational cost and is more compatible with modern deep RL methods.

It is desired to equip robots with the capability of interacting with various soft materials as they are ubiquitous in the real world. While physics simulations are one of the predominant methods for data collection and robot training, simulating soft materials presents considerable challenges. Specifically, it is significantly more costly than simulating rigid objects in terms of simulation speed and storage requirements. These limitations typically restrict the scope of studies on soft materials to small and bounded areas, thereby hindering the learning of skills in broader spaces. To address this issue, we introduce UBSoft, a new simulation platform designed to support unbounded soft environments for robot skill acquisition. Our platform utilizes spatially adaptive resolution scales, where simulation resolution dynamically adjusts based on proximity to active robotic agents. Our framework markedly reduces the demand for extensive storage space and computation costs required for large-scale scenarios involving soft materials. We also establish a set of benchmark tasks in our platform, including both locomotion and manipulation tasks, and conduct experiments to evaluate the efficacy of various reinforcement learning algorithms and trajectory optimization techniques, both gradient-based and sampling-based. Preliminary results indicate that sampling-based trajectory optimization generally achieves better results for obtaining one trajectory to solve the task. Additionally, we conduct experiments in real-world environments to demonstrate that advancements made in our UBSoft simulator could translate to improved robot interactions with large-scale soft material. More videos can be found at https://vis-www.cs.umass.edu/ubsoft/.

Federated learning and gossip learning are emerging methodologies designed to mitigate data privacy concerns by retaining training data on client devices and exclusively sharing locally-trained machine learning (ML) models with others. The primary distinction between the two lies in their approach to model aggregation: federated learning employs a centralized parameter server, whereas gossip learning adopts a fully decentralized mechanism, enabling direct model exchanges among nodes. This decentralized nature often positions gossip learning as less efficient compared to federated learning. Both methodologies involve a critical step: computing a representation of received ML models and integrating this representation into the existing model. Conventionally, this representation is derived by averaging the received models, exemplified by the FedAVG algorithm. Our findings suggest that this averaging approach inherently introduces a potential delay in model convergence. We identify the underlying cause and refer to it as the "vanishing variance" problem, where averaging across uncorrelated ML models undermines the optimal variance established by the Xavier weight initialization. Unlike federated learning where the central server ensures model correlation, and unlike traditional gossip learning which circumvents this problem through model partitioning and sampling, our research introduces a variance-corrected model averaging algorithm. This novel algorithm preserves the optimal variance needed during model averaging, irrespective of network topology or non-IID data distributions. Our extensive simulation results demonstrate that our approach enables gossip learning to achieve convergence efficiency comparable to that of federated learning.

Grid-based structures are commonly used to encode explicit features for graphics primitives such as images, signed distance functions (SDF), and neural radiance fields (NeRF) due to their simple implementation. However, in n-dimensional space, calculating the value of a sampled point requires interpolating the values of its 2^n neighboring vertices. The exponential scaling with dimension leads to significant computational overheads. To address this issue, we propose a simplex-based approach for encoding graphics primitives. The number of vertices in a simplex-based structure increases linearly with dimension, making it a more efficient and generalizable alternative to grid-based representations. Using the non-axis-aligned simplicial structure property, we derive and prove a coordinate transformation, simplicial subdivision, and barycentric interpolation scheme for efficient sampling, which resembles transformation procedures in the simplex noise algorithm. Finally, we use hash tables to store multiresolution features of all interest points in the simplicial grid, which are passed into a tiny fully connected neural network to parameterize graphics primitives. We implemented a detailed simplex-based structure encoding algorithm in C++ and CUDA using the methods outlined in our approach. In the 2D image fitting task, the proposed method is capable of fitting a giga-pixel image with 9.4% less time compared to the baseline method proposed by instant-ngp, while maintaining the same quality and compression rate. In the volumetric rendering setup, we observe a maximum 41.2% speedup when the samples are dense enough.

Point clouds are naturally sparse, while image pixels are dense. The inconsistency limits feature fusion from both modalities for point-wise scene flow estimation. Previous methods rarely predict scene flow from the entire point clouds of the scene with one-time inference due to the memory inefficiency and heavy overhead from distance calculation and sorting involved in commonly used farthest point sampling, KNN, and ball query algorithms for local feature aggregation. To mitigate these issues in scene flow learning, we regularize raw points to a dense format by storing 3D coordinates in 2D grids. Unlike the sampling operation commonly used in existing works, the dense 2D representation 1) preserves most points in the given scene, 2) brings in a significant boost of efficiency, and 3) eliminates the density gap between points and pixels, allowing us to perform effective feature fusion. We also present a novel warping projection technique to alleviate the information loss problem resulting from the fact that multiple points could be mapped into one grid during projection when computing cost volume. Sufficient experiments demonstrate the efficiency and effectiveness of our method, outperforming the prior-arts on the FlyingThings3D and KITTI dataset.

In Reinforcement Learning (RL), an agent acts in an unknown environment to maximize the expected cumulative discounted sum of an external reward signal, i.e., the expected return. In practice, in many tasks of interest, such as policy optimization, the agent usually spends its interaction budget by collecting episodes of fixed length within a simulator (i.e., Monte Carlo simulation). However, given the discounted nature of the RL objective, this data collection strategy might not be the best option. Indeed, the rewards taken in early simulation steps weigh exponentially more than future rewards. Taking a cue from this intuition, in this paper, we design an a-priori budget allocation strategy that leads to the collection of trajectories of different lengths, i.e., truncated. The proposed approach provably minimizes the width of the confidence intervals around the empirical estimates of the expected return of a policy. After discussing the theoretical properties of our method, we make use of our trajectory truncation mechanism to extend Policy Optimization via Importance Sampling (POIS, Metelli et al., 2018) algorithm. Finally, we conduct a numerical comparison between our algorithm and POIS: the results are consistent with our theory and show that an appropriate truncation of the trajectories can succeed in improving performance.

The striking fractal geometry of strange attractors underscores the generative nature of chaos: like probability distributions, chaotic systems can be repeatedly measured to produce arbitrarily-detailed information about the underlying attractor. Chaotic systems thus pose a unique challenge to modern statistical learning techniques, while retaining quantifiable mathematical properties that make them controllable and interpretable as benchmarks. Here, we present a growing database currently comprising 131 known chaotic dynamical systems spanning fields such as astrophysics, climatology, and biochemistry. Each system is paired with precomputed multivariate and univariate time series. Our dataset has comparable scale to existing static time series databases; however, our systems can be re-integrated to produce additional datasets of arbitrary length and granularity. Our dataset is annotated with known mathematical properties of each system, and we perform feature analysis to broadly categorize the diverse dynamics present across the collection. Chaotic systems inherently challenge forecasting models, and across extensive benchmarks we correlate forecasting performance with the degree of chaos present. We also exploit the unique generative properties of our dataset in several proof-of-concept experiments: surrogate transfer learning to improve time series classification, importance sampling to accelerate model training, and benchmarking symbolic regression algorithms.

The theory of open quantum systems lays the foundations for a substantial part of modern research in quantum science and engineering. Rooted in the dimensionality of their extended Hilbert spaces, the high computational complexity of simulating open quantum systems calls for the development of strategies to approximate their dynamics. In this paper, we present an approach for tackling open quantum system dynamics. Using an exact probabilistic formulation of quantum physics based on positive operator-valued measure (POVM), we compactly represent quantum states with autoregressive transformer neural networks; such networks bring significant algorithmic flexibility due to efficient exact sampling and tractable density. We further introduce the concept of String States to partially restore the symmetry of the autoregressive transformer neural network and improve the description of local correlations. Efficient algorithms have been developed to simulate the dynamics of the Liouvillian superoperator using a forward-backward trapezoid method and find the steady state via a variational formulation. Our approach is benchmarked on prototypical one and two-dimensional systems, finding results which closely track the exact solution and achieve higher accuracy than alternative approaches based on using Markov chain Monte Carlo to sample restricted Boltzmann machines. Our work provides general methods for understanding quantum dynamics in various contexts, as well as techniques for solving high-dimensional probabilistic differential equations in classical setups.

Sampling is ubiquitous in machine learning methodologies. Due to the growth of large datasets and model complexity, we want to learn and adapt the sampling process while training a representation. Towards achieving this grand goal, a variety of sampling techniques have been proposed. However, most of them either use a fixed sampling scheme or adjust the sampling scheme based on simple heuristics. They cannot choose the best sample for model training in different stages. Inspired by "Think, Fast and Slow" (System 1 and System 2) in cognitive science, we propose a reward-guided sampling strategy called Adaptive Sample with Reward (ASR) to tackle this challenge. To the best of our knowledge, this is the first work utilizing reinforcement learning (RL) to address the sampling problem in representation learning. Our approach optimally adjusts the sampling process to achieve optimal performance. We explore geographical relationships among samples by distance-based sampling to maximize overall cumulative reward. We apply ASR to the long-standing sampling problems in similarity-based loss functions. Empirical results in information retrieval and clustering demonstrate ASR's superb performance across different datasets. We also discuss an engrossing phenomenon which we name as "ASR gravity well" in experiments.

Large language models show great potential in generating and optimizing code. Widely used sampling methods such as Nucleus Sampling increase the diversity of generation but often produce repeated samples for low temperatures and incoherent samples for high temperatures. Furthermore, the temperature coefficient has to be tuned for each task, limiting its usability. We present Priority Sampling, a simple and deterministic sampling technique that produces unique samples ordered by the model's confidence. Each new sample expands the unexpanded token with the highest probability in the augmented search tree. Additionally, Priority Sampling supports generation based on regular expression that provides a controllable and structured exploration process. Priority Sampling outperforms Nucleus Sampling for any number of samples, boosting the performance of the original model from 2.87% to 5% improvement over -Oz. Moreover, it outperforms the autotuner used for the generation of labels for the training of the original model in just 30 samples.

Sampling-based search, a simple paradigm for utilizing test-time compute, involves generating multiple candidate responses and selecting the best one -- typically by verifying each response for correctness. In this paper, we study the scaling trends governing sampling-based search. Among our findings is that simply scaling up a minimalist implementation that uses only random sampling and direct self-verification results in sustained performance improvements that, for example, elevate the Gemini v1.5 Pro model's reasoning capabilities past that of o1-Preview on popular benchmarks. We partially attribute the scalability of sampling-based search to a phenomenon of implicit scaling, where sampling a larger pool of responses in turn improves verification accuracy. We further identify two useful principles for improving self-verification capabilities with test-time compute: (1) comparing across responses provides helpful signals about the locations of errors and hallucinations, and (2) different model output styles are useful for different contexts -- chains of thought are useful for reasoning but harder to verify. We also find that, though accurate verification can be elicited, frontier models demonstrate remarkably weak out-of-box verification capabilities and introduce a benchmark to measure progress on these deficiencies.

Decoding methods for large language models often trade-off between diversity of outputs and parallelism of computation. Methods such as beam search and Gumbel top-k sampling can guarantee a different output for each element of the beam, but are not easy to parallelize. Alternatively, methods such as temperature sampling and its modifications (top-k sampling, nucleus sampling, typical decoding, and others), are embarrassingly parallel, but have no guarantees about duplicate samples. We present a framework for sampling according to an arithmetic code book implicitly defined by a large language model, compatible with common sampling variations, with provable beam diversity under certain conditions, as well as being embarrassingly parallel and providing unbiased and consistent expectations from the original model. We demonstrate the effectiveness of our approach on WMT machine translation, more than halving the standard deviation when estimating expected BLEU score reward, and closing the BLEU score gap between independent sampling and beam search by up to 63%.

This work proposes a procedure for designing algorithms for specific adaptive data collection tasks like active learning and pure-exploration multi-armed bandits. Unlike the design of traditional adaptive algorithms that rely on concentration of measure and careful analysis to justify the correctness and sample complexity of the procedure, our adaptive algorithm is learned via adversarial training over equivalence classes of problems derived from information theoretic lower bounds. In particular, a single adaptive learning algorithm is learned that competes with the best adaptive algorithm learned for each equivalence class. Our procedure takes as input just the available queries, set of hypotheses, loss function, and total query budget. This is in contrast to existing meta-learning work that learns an adaptive algorithm relative to an explicit, user-defined subset or prior distribution over problems which can be challenging to define and be mismatched to the instance encountered at test time. This work is particularly focused on the regime when the total query budget is very small, such as a few dozen, which is much smaller than those budgets typically considered by theoretically derived algorithms. We perform synthetic experiments to justify the stability and effectiveness of the training procedure, and then evaluate the method on tasks derived from real data including a noisy 20 Questions game and a joke recommendation task.

We study the design of sample-efficient algorithms for reinforcement learning in the presence of rich, high-dimensional observations, formalized via the Block MDP problem. Existing algorithms suffer from either 1) computational intractability, 2) strong statistical assumptions that are not necessarily satisfied in practice, or 3) suboptimal sample complexity. We address these issues by providing the first computationally efficient algorithm that attains rate-optimal sample complexity with respect to the desired accuracy level, with minimal statistical assumptions. Our algorithm, MusIK, combines systematic exploration with representation learning based on multi-step inverse kinematics, a learning objective in which the aim is to predict the learner's own action from the current observation and observations in the (potentially distant) future. MusIK is simple and flexible, and can efficiently take advantage of general-purpose function approximation. Our analysis leverages several new techniques tailored to non-optimistic exploration algorithms, which we anticipate will find broader use.

We consider multi-draft speculative sampling, where the proposal sequences are sampled independently from different draft models. At each step, a token-level draft selection scheme takes a list of valid tokens as input and produces an output token whose distribution matches that of the target model. Previous works have demonstrated that the optimal scheme (which maximizes the probability of accepting one of the input tokens) can be cast as a solution to a linear program. In this work we show that the optimal scheme can be decomposed into a two-step solution: in the first step an importance sampling (IS) type scheme is used to select one intermediate token; in the second step (single-draft) speculative sampling is applied to generate the output token. For the case of two identical draft models we further 1) establish a necessary and sufficient condition on the distributions of the target and draft models for the acceptance probability to equal one and 2) provide an explicit expression for the optimal acceptance probability. Our theoretical analysis also motives a new class of token-level selection scheme based on weighted importance sampling. Our experimental results demonstrate consistent improvements in the achievable block efficiency and token rates over baseline schemes in a number of scenarios.

Diffusion probabilistic models (DPMs) have achieved impressive success in high-resolution image synthesis, especially in recent large-scale text-to-image generation applications. An essential technique for improving the sample quality of DPMs is guided sampling, which usually needs a large guidance scale to obtain the best sample quality. The commonly-used fast sampler for guided sampling is DDIM, a first-order diffusion ODE solver that generally needs 100 to 250 steps for high-quality samples. Although recent works propose dedicated high-order solvers and achieve a further speedup for sampling without guidance, their effectiveness for guided sampling has not been well-tested before. In this work, we demonstrate that previous high-order fast samplers suffer from instability issues, and they even become slower than DDIM when the guidance scale grows large. To further speed up guided sampling, we propose DPM-Solver++, a high-order solver for the guided sampling of DPMs. DPM-Solver++ solves the diffusion ODE with the data prediction model and adopts thresholding methods to keep the solution matches training data distribution. We further propose a multistep variant of DPM-Solver++ to address the instability issue by reducing the effective step size. Experiments show that DPM-Solver++ can generate high-quality samples within only 15 to 20 steps for guided sampling by pixel-space and latent-space DPMs.

As industrial applications are increasingly automated by machine learning models, enforcing personal data ownership and intellectual property rights requires tracing training data back to their rightful owners. Membership inference algorithms approach this problem by using statistical techniques to discern whether a target sample was included in a model's training set. However, existing methods only utilize the unaltered target sample or simple augmentations of the target to compute statistics. Such a sparse sampling of the model's behavior carries little information, leading to poor inference capabilities. In this work, we use adversarial tools to directly optimize for queries that are discriminative and diverse. Our improvements achieve significantly more accurate membership inference than existing methods, especially in offline scenarios and in the low false-positive regime which is critical in legal settings. Code is available at https://github.com/YuxinWenRick/canary-in-a-coalmine.

Given a sample of size N, it is often useful to select a subsample of smaller size n<N to be used for statistical estimation or learning. Such a data selection step is useful to reduce the requirements of data labeling and the computational complexity of learning. We assume to be given N unlabeled samples {{boldsymbol x}_i}_{ile N}, and to be given access to a `surrogate model' that can predict labels y_i better than random guessing. Our goal is to select a subset of the samples, to be denoted by {{boldsymbol x}_i}_{iin G}, of size |G|=n<N. We then acquire labels for this set and we use them to train a model via regularized empirical risk minimization. By using a mixture of numerical experiments on real and synthetic data, and mathematical derivations under low- and high- dimensional asymptotics, we show that: (i)~Data selection can be very effective, in particular beating training on the full sample in some cases; (ii)~Certain popular choices in data selection methods (e.g. unbiased reweighted subsampling, or influence function-based subsampling) can be substantially suboptimal.

Diffusion models (DMs) have established themselves as the state-of-the-art generative modeling approach in the visual domain and beyond. A crucial drawback of DMs is their slow sampling speed, relying on many sequential function evaluations through large neural networks. Sampling from DMs can be seen as solving a differential equation through a discretized set of noise levels known as the sampling schedule. While past works primarily focused on deriving efficient solvers, little attention has been given to finding optimal sampling schedules, and the entire literature relies on hand-crafted heuristics. In this work, for the first time, we propose a general and principled approach to optimizing the sampling schedules of DMs for high-quality outputs, called Align Your Steps. We leverage methods from stochastic calculus and find optimal schedules specific to different solvers, trained DMs and datasets. We evaluate our novel approach on several image, video as well as 2D toy data synthesis benchmarks, using a variety of different samplers, and observe that our optimized schedules outperform previous hand-crafted schedules in almost all experiments. Our method demonstrates the untapped potential of sampling schedule optimization, especially in the few-step synthesis regime.

We revisit the noisy binary search model of Karp and Kleinberg, in which we have n coins with unknown probabilities p_i that we can flip. The coins are sorted by increasing p_i, and we would like to find where the probability crosses (to within varepsilon) of a target value tau. This generalized the fixed-noise model of Burnashev and Zigangirov , in which p_i = 1{2} pm varepsilon, to a setting where coins near the target may be indistinguishable from it. Karp and Kleinberg showed that Theta(1{varepsilon^2} log n) samples are necessary and sufficient for this task. We produce a practical algorithm by solving two theoretical challenges: high-probability behavior and sharp constants. We give an algorithm that succeeds with probability 1-delta from \[ 1{C_{\tau, \varepsilon}} \cdot \left(\lg n + O(\log^{2/3} n \log^{1/3} 1{\delta} + \log 1{\delta})\right) \] samples, where C_{tau, varepsilon} is the optimal such constant achievable. For delta > n^{-o(1)} this is within 1 + o(1) of optimal, and for delta ll 1 it is the first bound within constant factors of optimal.

Recent years have witnessed the rapid progress and broad application of diffusion probabilistic models (DPMs). Sampling from DPMs can be viewed as solving an ordinary differential equation (ODE). Despite the promising performance, the generation of DPMs usually consumes much time due to the large number of function evaluations (NFE). Though recent works have accelerated the sampling to around 20 steps with high-order solvers, the sample quality with less than 10 NFE can still be improved. In this paper, we propose a unified sampling framework (USF) to study the optional strategies for solver. Under this framework, we further reveal that taking different solving strategies at different timesteps may help further decrease the truncation error, and a carefully designed solver schedule has the potential to improve the sample quality by a large margin. Therefore, we propose a new sampling framework based on the exponential integral formulation that allows free choices of solver strategy at each step and design specific decisions for the framework. Moreover, we propose S^3, a predictor-based search method that automatically optimizes the solver schedule to get a better time-quality trade-off of sampling. We demonstrate that S^3 can find outstanding solver schedules which outperform the state-of-the-art sampling methods on CIFAR-10, CelebA, ImageNet, and LSUN-Bedroom datasets. Specifically, we achieve 2.69 FID with 10 NFE and 6.86 FID with 5 NFE on CIFAR-10 dataset, outperforming the SOTA method significantly. We further apply S^3 to Stable-Diffusion model and get an acceleration ratio of 2times, showing the feasibility of sampling in very few steps without retraining the neural network.

We theoretically explore the relationship between sample-efficiency and adaptivity in reinforcement learning. An algorithm is sample-efficient if it uses a number of queries n to the environment that is polynomial in the dimension d of the problem. Adaptivity refers to the frequency at which queries are sent and feedback is processed to update the querying strategy. To investigate this interplay, we employ a learning framework that allows sending queries in K batches, with feedback being processed and queries updated after each batch. This model encompasses the whole adaptivity spectrum, ranging from non-adaptive 'offline' (K=1) to fully adaptive (K=n) scenarios, and regimes in between. For the problems of policy evaluation and best-policy identification under d-dimensional linear function approximation, we establish Omega(log log d) lower bounds on the number of batches K required for sample-efficient algorithms with n = O(poly(d)) queries. Our results show that just having adaptivity (K>1) does not necessarily guarantee sample-efficiency. Notably, the adaptivity-boundary for sample-efficiency is not between offline reinforcement learning (K=1), where sample-efficiency was known to not be possible, and adaptive settings. Instead, the boundary lies between different regimes of adaptivity and depends on the problem dimension.

Dataset bias is one of the prevailing causes of unfairness in machine learning. Addressing fairness at the data collection and dataset preparation stages therefore becomes an essential part of training fairer algorithms. In particular, active learning (AL) algorithms show promise for the task by drawing importance to the most informative training samples. However, the effect and interaction between existing AL algorithms and algorithmic fairness remain under-explored. In this paper, we study whether models trained with uncertainty-based AL heuristics such as BALD are fairer in their decisions with respect to a protected class than those trained with identically independently distributed (i.i.d.) sampling. We found a significant improvement on predictive parity when using BALD, while also improving accuracy compared to i.i.d. sampling. We also explore the interaction of algorithmic fairness methods such as gradient reversal (GRAD) and BALD. We found that, while addressing different fairness issues, their interaction further improves the results on most benchmarks and metrics we explored.

We explore the problem of generating minority samples using diffusion models. The minority samples are instances that lie on low-density regions of a data manifold. Generating a sufficient number of such minority instances is important, since they often contain some unique attributes of the data. However, the conventional generation process of the diffusion models mostly yields majority samples (that lie on high-density regions of the manifold) due to their high likelihoods, making themselves ineffective and time-consuming for the minority generating task. In this work, we present a novel framework that can make the generation process of the diffusion models focus on the minority samples. We first highlight that Tweedie's denoising formula yields favorable results for majority samples. The observation motivates us to introduce a metric that describes the uniqueness of a given sample. To address the inherent preference of the diffusion models w.r.t. the majority samples, we further develop minority guidance, a sampling technique that can guide the generation process toward regions with desired likelihood levels. Experiments on benchmark real datasets demonstrate that our minority guidance can greatly improve the capability of generating high-quality minority samples over existing generative samplers. We showcase that the performance benefit of our framework persists even in demanding real-world scenarios such as medical imaging, further underscoring the practical significance of our work. Code is available at https://github.com/soobin-um/minority-guidance.

The past few years have witnessed the great success of Diffusion models~(DMs) in generating high-fidelity samples in generative modeling tasks. A major limitation of the DM is its notoriously slow sampling procedure which normally requires hundreds to thousands of time discretization steps of the learned diffusion process to reach the desired accuracy. Our goal is to develop a fast sampling method for DMs with a much less number of steps while retaining high sample quality. To this end, we systematically analyze the sampling procedure in DMs and identify key factors that affect the sample quality, among which the method of discretization is most crucial. By carefully examining the learned diffusion process, we propose Diffusion Exponential Integrator Sampler~(DEIS). It is based on the Exponential Integrator designed for discretizing ordinary differential equations (ODEs) and leverages a semilinear structure of the learned diffusion process to reduce the discretization error. The proposed method can be applied to any DMs and can generate high-fidelity samples in as few as 10 steps. In our experiments, it takes about 3 minutes on one A6000 GPU to generate 50k images from CIFAR10. Moreover, by directly using pre-trained DMs, we achieve the state-of-art sampling performance when the number of score function evaluation~(NFE) is limited, e.g., 4.17 FID with 10 NFEs, 3.37 FID, and 9.74 IS with only 15 NFEs on CIFAR10. Code is available at https://github.com/qsh-zh/deis

We study the algorithm configuration (AC) problem, in which one seeks to find an optimal parameter configuration of a given target algorithm in an automated way. Recently, there has been significant progress in designing AC approaches that satisfy strong theoretical guarantees. However, a significant gap still remains between the practical performance of these approaches and state-of-the-art heuristic methods. To this end, we introduce AC-Band, a general approach for the AC problem based on multi-armed bandits that provides theoretical guarantees while exhibiting strong practical performance. We show that AC-Band requires significantly less computation time than other AC approaches providing theoretical guarantees while still yielding high-quality configurations.

We study the realizability of simplicial complexes with a given pair of integer sequences, representing the node degree distribution and the facet size distribution, respectively. While the s-uniform variant of the problem is NP-complete when s geq 3, we identify two populations of input sequences, most of which can be solved in polynomial time using a recursive algorithm that we contribute. Combining with a sampler for the simplicial configuration model [J.-G. Young et al., Phys. Rev. E 96, 032312 (2017)], we facilitate the efficient sampling of simplicial ensembles from arbitrary degree and size distributions. We find that, contrary to expectations based on dyadic networks, increasing the nodes' degrees reduces the number of loops in simplicial complexes. Our work unveils a fundamental constraint on the degree-size sequences and sheds light on further analysis of higher-order phenomena based on local structures.

We present an approach called Q-probing to adapt a pre-trained language model to maximize a task-specific reward function. At a high level, Q-probing sits between heavier approaches such as finetuning and lighter approaches such as few shot prompting, but can also be combined with either. The idea is to learn a simple linear function on a model's embedding space that can be used to reweight candidate completions. We theoretically show that this sampling procedure is equivalent to a KL-constrained maximization of the Q-probe as the number of samples increases. To train the Q-probes we consider either reward modeling or a class of novel direct policy learning objectives based on importance weighted policy gradients. With this technique, we see gains in domains with ground-truth rewards (code generation) as well as implicit rewards defined by preference data, even outperforming finetuning in data-limited regimes. Moreover, a Q-probe can be trained on top of an API since it only assumes access to sampling and embeddings. Code: https://github.com/likenneth/q_probe .

We investigate the use of a stratified sampling approach for LIME Image, a popular model-agnostic explainable AI method for computer vision tasks, in order to reduce the artifacts generated by typical Monte Carlo sampling. Such artifacts are due to the undersampling of the dependent variable in the synthetic neighborhood around the image being explained, which may result in inadequate explanations due to the impossibility of fitting a linear regressor on the sampled data. We then highlight a connection with the Shapley theory, where similar arguments about undersampling and sample relevance were suggested in the past. We derive all the formulas and adjustment factors required for an unbiased stratified sampling estimator. Experiments show the efficacy of the proposed approach.

Entity resolution (record linkage, microclustering) systems are notoriously difficult to evaluate. Looking for a needle in a haystack, traditional evaluation methods use sophisticated, application-specific sampling schemes to find matching pairs of records among an immense number of non-matches. We propose an alternative that facilitates the creation of representative, reusable benchmark data sets without necessitating complex sampling schemes. These benchmark data sets can then be used for model training and a variety of evaluation tasks. Specifically, we propose an entity-centric data labeling methodology that integrates with a unified framework for monitoring summary statistics, estimating key performance metrics such as cluster and pairwise precision and recall, and analyzing root causes for errors. We validate the framework in an application to inventor name disambiguation and through simulation studies. Software: https://github.com/OlivierBinette/er-evaluation/

Effective implementations of sampling-based probabilistic inference often require manually constructed, model-specific proposals. Inspired by recent progresses in meta-learning for training learning agents that can generalize to unseen environments, we propose a meta-learning approach to building effective and generalizable MCMC proposals. We parametrize the proposal as a neural network to provide fast approximations to block Gibbs conditionals. The learned neural proposals generalize to occurrences of common structural motifs across different models, allowing for the construction of a library of learned inference primitives that can accelerate inference on unseen models with no model-specific training required. We explore several applications including open-universe Gaussian mixture models, in which our learned proposals outperform a hand-tuned sampler, and a real-world named entity recognition task, in which our sampler yields higher final F1 scores than classical single-site Gibbs sampling.

When trying to solve a computational problem, we are often faced with a choice between algorithms that are guaranteed to return the right answer but differ in their runtime distributions (e.g., SAT solvers, sorting algorithms). This paper aims to lay theoretical foundations for such choices by formalizing preferences over runtime distributions. It might seem that we should simply prefer the algorithm that minimizes expected runtime. However, such preferences would be driven by exactly how slow our algorithm is on bad inputs, whereas in practice we are typically willing to cut off occasional, sufficiently long runs before they finish. We propose a principled alternative, taking a utility-theoretic approach to characterize the scoring functions that describe preferences over algorithms. These functions depend on the way our value for solving our problem decreases with time and on the distribution from which captimes are drawn. We describe examples of realistic utility functions and show how to leverage a maximum-entropy approach for modeling underspecified captime distributions. Finally, we show how to efficiently estimate an algorithm's expected utility from runtime samples.

Exploiting the recent advancements in artificial intelligence, showcased by ChatGPT and DALL-E, in real-world applications necessitates vast, domain-specific, and publicly accessible datasets. Unfortunately, the scarcity of such datasets poses a significant challenge for researchers aiming to apply these breakthroughs in engineering design. Synthetic datasets emerge as a viable alternative. However, practitioners are often uncertain about generating high-quality datasets that accurately represent real-world data and are suitable for the intended downstream applications. This study aims to fill this knowledge gap by proposing comprehensive guidelines for generating, annotating, and validating synthetic datasets. The trade-offs and methods associated with each of these aspects are elaborated upon. Further, the practical implications of these guidelines are illustrated through the creation of a turbo-compressors dataset. The study underscores the importance of thoughtful sampling methods to ensure the appropriate size, diversity, utility, and realism of a dataset. It also highlights that design diversity does not equate to performance diversity or realism. By employing test sets that represent uniform, real, or task-specific samples, the influence of sample size and sampling strategy is scrutinized. Overall, this paper offers valuable insights for researchers intending to create and publish synthetic datasets for engineering design, thereby paving the way for more effective applications of AI advancements in the field. The code and data for the dataset and methods are made publicly accessible at https://github.com/cyrilpic/radcomp .

We introduce ensembles within score-based sampling methods to develop gradient-free approximate sampling techniques that leverage the collective dynamics of particle ensembles to compute approximate reverse diffusion drifts. We introduce the underlying methodology, emphasizing its relationship with generative diffusion models and the previously introduced F\"ollmer sampler. We demonstrate the efficacy of ensemble strategies through various examples, ranging from low- to medium-dimensionality sampling problems, including multi-modal and highly non-Gaussian probability distributions, and provide comparisons to traditional methods like NUTS. Our findings highlight the potential of ensemble strategies for modeling complex probability distributions in situations where gradients are unavailable. Finally, we showcase its application in the context of Bayesian inversion problems within the geophysical sciences.

The increasing adoption of econometric and machine-learning approaches by empirical researchers has led to a widespread use of one data collection method: web scraping. Web scraping refers to the use of automated computer programs to access websites and download their content. The key argument of this paper is that na\"ive web scraping procedures can lead to sampling bias in the collected data. This article describes three sources of sampling bias in web-scraped data. More specifically, sampling bias emerges from web content being volatile (i.e., being subject to change), personalized (i.e., presented in response to request characteristics), and unindexed (i.e., abundance of a population register). In a series of examples, I illustrate the prevalence and magnitude of sampling bias. To support researchers and reviewers, this paper provides recommendations on anticipating, detecting, and overcoming sampling bias in web-scraped data.

We study the ranking of individuals, teams, or objects, based on pairwise comparisons between them, using the Bradley-Terry model. Estimates of rankings within this model are commonly made using a simple iterative algorithm first introduced by Zermelo almost a century ago. Here we describe an alternative and similarly simple iteration that provably returns identical results but does so much faster -- over a hundred times faster in some cases. We demonstrate this algorithm with applications to a range of example data sets and derive a number of results regarding its convergence.

We study a family of distributed stochastic optimization algorithms where gradients are sampled by a token traversing a network of agents in random-walk fashion. Typically, these random-walks are chosen to be Markov chains that asymptotically sample from a desired target distribution, and play a critical role in the convergence of the optimization iterates. In this paper, we take a novel approach by replacing the standard linear Markovian token by one which follows a nonlinear Markov chain - namely the Self-Repellent Radom Walk (SRRW). Defined for any given 'base' Markov chain, the SRRW, parameterized by a positive scalar {\alpha}, is less likely to transition to states that were highly visited in the past, thus the name. In the context of MCMC sampling on a graph, a recent breakthrough in Doshi et al. (2023) shows that the SRRW achieves O(1/{\alpha}) decrease in the asymptotic variance for sampling. We propose the use of a 'generalized' version of the SRRW to drive token algorithms for distributed stochastic optimization in the form of stochastic approximation, termed SA-SRRW. We prove that the optimization iterate errors of the resulting SA-SRRW converge to zero almost surely and prove a central limit theorem, deriving the explicit form of the resulting asymptotic covariance matrix corresponding to iterate errors. This asymptotic covariance is always smaller than that of an algorithm driven by the base Markov chain and decreases at rate O(1/{\alpha}^2) - the performance benefit of using SRRW thereby amplified in the stochastic optimization context. Empirical results support our theoretical findings.

An approach to the construction of classifiers from imbalanced datasets is described. A dataset is imbalanced if the classification categories are not approximately equally represented. Often real-world data sets are predominately composed of "normal" examples with only a small percentage of "abnormal" or "interesting" examples. It is also the case that the cost of misclassifying an abnormal (interesting) example as a normal example is often much higher than the cost of the reverse error. Under-sampling of the majority (normal) class has been proposed as a good means of increasing the sensitivity of a classifier to the minority class. This paper shows that a combination of our method of over-sampling the minority (abnormal) class and under-sampling the majority (normal) class can achieve better classifier performance (in ROC space) than only under-sampling the majority class. This paper also shows that a combination of our method of over-sampling the minority class and under-sampling the majority class can achieve better classifier performance (in ROC space) than varying the loss ratios in Ripper or class priors in Naive Bayes. Our method of over-sampling the minority class involves creating synthetic minority class examples. Experiments are performed using C4.5, Ripper and a Naive Bayes classifier. The method is evaluated using the area under the Receiver Operating Characteristic curve (AUC) and the ROC convex hull strategy.

We develop a framework for non-asymptotic analysis of deterministic samplers used for diffusion generative modeling. Several recent works have analyzed stochastic samplers using tools like Girsanov's theorem and a chain rule variant of the interpolation argument. Unfortunately, these techniques give vacuous bounds when applied to deterministic samplers. We give a new operational interpretation for deterministic sampling by showing that one step along the probability flow ODE can be expressed as two steps: 1) a restoration step that runs gradient ascent on the conditional log-likelihood at some infinitesimally previous time, and 2) a degradation step that runs the forward process using noise pointing back towards the current iterate. This perspective allows us to extend denoising diffusion implicit models to general, non-linear forward processes. We then develop the first polynomial convergence bounds for these samplers under mild conditions on the data distribution.

Score-based diffusion models, while achieving remarkable empirical performance, often suffer from low sampling speed, due to extensive function evaluations needed during the sampling phase. Despite a flurry of recent activities towards speeding up diffusion generative modeling in practice, theoretical underpinnings for acceleration techniques remain severely limited. In this paper, we design novel training-free algorithms to accelerate popular deterministic (i.e., DDIM) and stochastic (i.e., DDPM) samplers. Our accelerated deterministic sampler converges at a rate O(1/{T}^2) with T the number of steps, improving upon the O(1/T) rate for the DDIM sampler; and our accelerated stochastic sampler converges at a rate O(1/T), outperforming the rate O(1/T) for the DDPM sampler. The design of our algorithms leverages insights from higher-order approximation, and shares similar intuitions as popular high-order ODE solvers like the DPM-Solver-2. Our theory accommodates ell_2-accurate score estimates, and does not require log-concavity or smoothness on the target distribution.

In domains ranging from computer vision to natural language processing, machine learning models have been shown to exhibit stark disparities, often performing worse for members of traditionally underserved groups. One factor contributing to these performance gaps is a lack of representation in the data the models are trained on. It is often unclear, however, how to operationalize representativeness in specific applications. Here we formalize the problem of creating equitable training datasets, and propose a statistical framework for addressing this problem. We consider a setting where a model builder must decide how to allocate a fixed data collection budget to gather training data from different subgroups. We then frame dataset creation as a constrained optimization problem, in which one maximizes a function of group-specific performance metrics based on (estimated) group-specific learning rates and costs per sample. This flexible approach incorporates preferences of model-builders and other stakeholders, as well as the statistical properties of the learning task. When data collection decisions are made sequentially, we show that under certain conditions this optimization problem can be efficiently solved even without prior knowledge of the learning rates. To illustrate our approach, we conduct a simulation study of polygenic risk scores on synthetic genomic data -- an application domain that often suffers from non-representative data collection. We find that our adaptive sampling strategy outperforms several common data collection heuristics, including equal and proportional sampling, demonstrating the value of strategic dataset design for building equitable models.

Pairwise re-ranking models predict which of two documents is more relevant to a query and then aggregate a final ranking from such preferences. This is often more effective than pointwise re-ranking models that directly predict a relevance value for each document. However, the high inference overhead of pairwise models limits their practical application: usually, for a set of k documents to be re-ranked, preferences for all k^2-k comparison pairs excluding self-comparisons are aggregated. We investigate whether the efficiency of pairwise re-ranking can be improved by sampling from all pairs. In an exploratory study, we evaluate three sampling methods and five preference aggregation methods. The best combination allows for an order of magnitude fewer comparisons at an acceptable loss of retrieval effectiveness, while competitive effectiveness is already achieved with about one third of the comparisons.

Beam search is the default decoding strategy for many sequence generation tasks in NLP. The set of approximate K-best items returned by the algorithm is a useful summary of the distribution for many applications; however, the candidates typically exhibit high overlap and may give a highly biased estimate for expectations under our model. These problems can be addressed by instead using stochastic decoding strategies. In this work, we propose a new method for turning beam search into a stochastic process: Conditional Poisson stochastic beam search. Rather than taking the maximizing set at each iteration, we sample K candidates without replacement according to the conditional Poisson sampling design. We view this as a more natural alternative to Kool et. al. 2019's stochastic beam search (SBS). Furthermore, we show how samples generated under the CPSBS design can be used to build consistent estimators and sample diverse sets from sequence models. In our experiments, we observe CPSBS produces lower variance and more efficient estimators than SBS, even showing improvements in high entropy settings.

This paper presents ``Stim", a fast simulator for quantum stabilizer circuits. The paper explains how Stim works and compares it to existing tools. With no foreknowledge, Stim can analyze a distance 100 surface code circuit (20 thousand qubits, 8 million gates, 1 million measurements) in 15 seconds and then begin sampling full circuit shots at a rate of 1 kHz. Stim uses a stabilizer tableau representation, similar to Aaronson and Gottesman's CHP simulator, but with three main improvements. First, Stim improves the asymptotic complexity of deterministic measurement from quadratic to linear by tracking the {\em inverse} of the circuit's stabilizer tableau. Second, Stim improves the constant factors of the algorithm by using a cache-friendly data layout and 256 bit wide SIMD instructions. Third, Stim only uses expensive stabilizer tableau simulation to create an initial reference sample. Further samples are collected in bulk by using that sample as a reference for batches of Pauli frames propagating through the circuit.

We consider the problem of estimating the optimal transport map between two probability distributions, P and Q in mathbb R^d, on the basis of i.i.d. samples. All existing statistical analyses of this problem require the assumption that the transport map is Lipschitz, a strong requirement that, in particular, excludes any examples where the transport map is discontinuous. As a first step towards developing estimation procedures for discontinuous maps, we consider the important special case where the data distribution Q is a discrete measure supported on a finite number of points in mathbb R^d. We study a computationally efficient estimator initially proposed by Pooladian and Niles-Weed (2021), based on entropic optimal transport, and show in the semi-discrete setting that it converges at the minimax-optimal rate n^{-1/2}, independent of dimension. Other standard map estimation techniques both lack finite-sample guarantees in this setting and provably suffer from the curse of dimensionality. We confirm these results in numerical experiments, and provide experiments for other settings, not covered by our theory, which indicate that the entropic estimator is a promising methodology for other discontinuous transport map estimation problems.

We study the data selection problem, whose aim is to select a small representative subset of data that can be used to efficiently train a machine learning model. We present a new data selection approach based on k-means clustering and sensitivity sampling. Assuming access to an embedding representation of the data with respect to which the model loss is H\"older continuous, our approach provably allows selecting a set of ``typical'' k + 1/varepsilon^2 elements whose average loss corresponds to the average loss of the whole dataset, up to a multiplicative (1pmvarepsilon) factor and an additive varepsilon lambda Phi_k, where Phi_k represents the k-means cost for the input embeddings and lambda is the H\"older constant. We furthermore demonstrate the performance and scalability of our approach on fine-tuning foundation models and show that it outperforms state-of-the-art methods. We also show how it can be applied on linear regression, leading to a new sampling strategy that surprisingly matches the performances of leverage score sampling, while being conceptually simpler and more scalable.

This work delved into the realm of automatic text generation, exploring a variety of techniques ranging from traditional deterministic approaches to more modern stochastic methods. Through analysis of greedy search, beam search, top-k sampling, top-p sampling, contrastive searching, and locally typical searching, this work has provided valuable insights into the strengths, weaknesses, and potential applications of each method. Each text-generating method is evaluated using several standard metrics and a comparative study has been made on the performance of the approaches. Finally, some future directions of research in the field of automatic text generation are also identified.

Machine learning (ML) holds great potential for accurately forecasting treatment outcomes over time, which could ultimately enable the adoption of more individualized treatment strategies in many practical applications. However, a significant challenge that has been largely overlooked by the ML literature on this topic is the presence of informative sampling in observational data. When instances are observed irregularly over time, sampling times are typically not random, but rather informative -- depending on the instance's characteristics, past outcomes, and administered treatments. In this work, we formalize informative sampling as a covariate shift problem and show that it can prohibit accurate estimation of treatment outcomes if not properly accounted for. To overcome this challenge, we present a general framework for learning treatment outcomes in the presence of informative sampling using inverse intensity-weighting, and propose a novel method, TESAR-CDE, that instantiates this framework using Neural CDEs. Using a simulation environment based on a clinical use case, we demonstrate the effectiveness of our approach in learning under informative sampling.

Recent advances demonstrate that increasing inference-time computation can significantly boost the reasoning capabilities of large language models (LLMs). Although repeated sampling (i.e., generating multiple candidate outputs) is a highly effective strategy, it does not leverage external feedback signals for refinement, which are often available in tasks like coding. In this work, we propose Adaptive Branching Monte Carlo Tree Search (AB-MCTS), a novel inference-time framework that generalizes repeated sampling with principled multi-turn exploration and exploitation. At each node in the search tree, AB-MCTS dynamically decides whether to "go wider" by expanding new candidate responses or "go deeper" by revisiting existing ones based on external feedback signals. We evaluate our method on complex coding and engineering tasks using frontier models. Empirical results show that AB-MCTS consistently outperforms both repeated sampling and standard MCTS, underscoring the importance of combining the response diversity of LLMs with multi-turn solution refinement for effective inference-time scaling.

Existing private synthetic data generation algorithms are agnostic to downstream tasks. However, end users may have specific requirements that the synthetic data must satisfy. Failure to meet these requirements could significantly reduce the utility of the data for downstream use. We introduce a post-processing technique that improves the utility of the synthetic data with respect to measures selected by the end user, while preserving strong privacy guarantees and dataset quality. Our technique involves resampling from the synthetic data to filter out samples that do not meet the selected utility measures, using an efficient stochastic first-order algorithm to find optimal resampling weights. Through comprehensive numerical experiments, we demonstrate that our approach consistently improves the utility of synthetic data across multiple benchmark datasets and state-of-the-art synthetic data generation algorithms.

We examine a simple stochastic strategy for adapting well-known single-point acquisition functions to allow batch active learning. Unlike acquiring the top-K points from the pool set, score- or rank-based sampling takes into account that acquisition scores change as new data are acquired. This simple strategy for adapting standard single-sample acquisition strategies can even perform just as well as compute-intensive state-of-the-art batch acquisition functions, like BatchBALD or BADGE, while using orders of magnitude less compute. In addition to providing a practical option for machine learning practitioners, the surprising success of the proposed method in a wide range of experimental settings raises a difficult question for the field: when are these expensive batch acquisition methods pulling their weight?

We initiate the study of proper losses for evaluating generative models in the discrete setting. Unlike traditional proper losses, we treat both the generative model and the target distribution as black-boxes, only assuming ability to draw i.i.d. samples. We define a loss to be black-box proper if the generative distribution that minimizes expected loss is equal to the target distribution. Using techniques from statistical estimation theory, we give a general construction and characterization of black-box proper losses: they must take a polynomial form, and the number of draws from the model and target distribution must exceed the degree of the polynomial. The characterization rules out a loss whose expectation is the cross-entropy between the target distribution and the model. By extending the construction to arbitrary sampling schemes such as Poisson sampling, however, we show that one can construct such a loss.

In statistics, independent, identically distributed random samples do not carry a natural ordering, and their statistics are typically invariant with respect to permutations of their order. Thus, an n-sample in a space M can be considered as an element of the quotient space of M^n modulo the permutation group. The present paper takes this definition of sample space and the related concept of orbit types as a starting point for developing a geometric perspective on statistics. We aim at deriving a general mathematical setting for studying the behavior of empirical and population means in spaces ranging from smooth Riemannian manifolds to general stratified spaces. We fully describe the orbifold and path-metric structure of the sample space when M is a manifold or path-metric space, respectively. These results are non-trivial even when M is Euclidean. We show that the infinite sample space exists in a Gromov-Hausdorff type sense and coincides with the Wasserstein space of probability distributions on M. We exhibit Fr\'echet means and k-means as metric projections onto 1-skeleta or k-skeleta in Wasserstein space, and we define a new and more general notion of polymeans. This geometric characterization via metric projections applies equally to sample and population means, and we use it to establish asymptotic properties of polymeans such as consistency and asymptotic normality.

Scaling the amount of compute used to train language models has dramatically improved their capabilities. However, when it comes to inference, we often limit the amount of compute to only one attempt per problem. Here, we explore inference compute as another axis for scaling by increasing the number of generated samples. Across multiple tasks and models, we observe that coverage - the fraction of problems solved by any attempt - scales with the number of samples over four orders of magnitude. In domains like coding and formal proofs, where all answers can be automatically verified, these increases in coverage directly translate into improved performance. When we apply repeated sampling to SWE-bench Lite, the fraction of issues solved with DeepSeek-V2-Coder-Instruct increases from 15.9% with one sample to 56% with 250 samples, outperforming the single-attempt state-of-the-art of 43% which uses more capable frontier models. Moreover, using current API pricing, amplifying the cheaper DeepSeek model with five samples is more cost-effective and solves more issues than paying a premium for one sample from GPT-4o or Claude 3.5 Sonnet. Interestingly, the relationship between coverage and the number of samples is often log-linear and can be modelled with an exponentiated power law, suggesting the existence of inference-time scaling laws. Finally, we find that identifying correct samples out of many generations remains an important direction for future research in domains without automatic verifiers. When solving math word problems from GSM8K and MATH, coverage with Llama-3 models grows to over 95% with 10,000 samples. However, common methods to pick correct solutions from a sample collection, such as majority voting or reward models, plateau beyond several hundred samples and fail to fully scale with the sample budget.

In this paper, we find a sample complexity bound for learning a simplex from noisy samples. Assume a dataset of size n is given which includes i.i.d. samples drawn from a uniform distribution over an unknown simplex in R^K, where samples are assumed to be corrupted by a multi-variate additive Gaussian noise of an arbitrary magnitude. We prove the existence of an algorithm that with high probability outputs a simplex having a ell_2 distance of at most varepsilon from the true simplex (for any varepsilon>0). Also, we theoretically show that in order to achieve this bound, it is sufficient to have ngeleft(K^2/varepsilon^2right)e^{Omegaleft(K/SNR^2right)} samples, where SNR stands for the signal-to-noise ratio. This result solves an important open problem and shows as long as SNRgeOmegaleft(K^{1/2}right), the sample complexity of the noisy regime has the same order to that of the noiseless case. Our proofs are a combination of the so-called sample compression technique in ashtiani2018nearly, mathematical tools from high-dimensional geometry, and Fourier analysis. In particular, we have proposed a general Fourier-based technique for recovery of a more general class of distribution families from additive Gaussian noise, which can be further used in a variety of other related problems.

Clustering is a NP-hard problem. Thus, no optimal algorithm exists, heuristics are applied to cluster the data. Heuristics can be very resource-intensive, if not applied properly. For substantially large data sets computational efficiencies can be achieved by reducing the input space if a minimal loss of information can be achieved. Clustering algorithms, in general, face two common problems: 1) these converge to different settings with different initial conditions and; 2) the number of clusters has to be arbitrarily decided beforehand. This problem has become critical in the realm of big data. Recently, clustering algorithms have emerged which can speedup computations using parallel processing over the grid but face the aforementioned problems. Goals: Our goals are to find methods to cluster data which: 1) guarantee convergence to the same settings irrespective of the initial conditions; 2) eliminate the need to establish the number of clusters beforehand, and 3) can be applied to cluster large datasets. Methods: We introduce a method that combines probabilistic and combinatorial clustering methods to produce repeatable and compact clusters that are not sensitive to initial conditions. This method harnesses the power of k-means (a combinatorial clustering method) to cluster/partition very large dimensional datasets and uses the Gaussian Mixture Model (a probabilistic clustering method) to validate the k-means partitions. Results: We show that this method produces very compact clusters that are not sensitive to initial conditions. This method can be used to identify the most 'separable' set in a dataset which increases the 'clusterability' of a dataset. This method also eliminates the need to specify the number of clusters in advance.

Recently, diffusion models have been used to solve various inverse problems in an unsupervised manner with appropriate modifications to the sampling process. However, the current solvers, which recursively apply a reverse diffusion step followed by a projection-based measurement consistency step, often produce suboptimal results. By studying the generative sampling path, here we show that current solvers throw the sample path off the data manifold, and hence the error accumulates. To address this, we propose an additional correction term inspired by the manifold constraint, which can be used synergistically with the previous solvers to make the iterations close to the manifold. The proposed manifold constraint is straightforward to implement within a few lines of code, yet boosts the performance by a surprisingly large margin. With extensive experiments, we show that our method is superior to the previous methods both theoretically and empirically, producing promising results in many applications such as image inpainting, colorization, and sparse-view computed tomography. Code available https://github.com/HJ-harry/MCG_diffusion

Incrementally fine-tuning foundational models on new tasks or domains is now the de facto approach in NLP. A known pitfall of this approach is the catastrophic forgetting of prior knowledge that happens during fine-tuning. A common approach to alleviate such forgetting is to rehearse samples from prior tasks during fine-tuning. Several existing works assume a fixed memory buffer to store prior task examples, while relying on inferences (forward passes) with the model at hand for choosing examples for rehearsal from the buffer. However, given the increasing computational cost of model inference, and decreasing cost of data storage, we focus on the setting to rehearse samples with a fixed computational budget instead of a fixed memory budget. We propose a sampling scheme, \bf mix-cd, that prioritizes rehearsal of ``collateral damage'' samples, which are samples predicted correctly by the prior model but forgotten by the incrementally tuned one. The crux of our scheme is a procedure to efficiently estimate the density of collateral damage samples without incurring additional model inferences. Our approach is computationally efficient, easy to implement, and outperforms several leading continual learning methods in compute-constrained settings. All the code will be publicly available at https://github.com/jybai/mix-cd-rehearsal.

During 2023, two interesting results were proven about the limit behavior of game dynamics: First, it was shown that there is a game for which no dynamics converges to the Nash equilibria. Second, it was shown that the sink equilibria of a game adequately capture the limit behavior of natural game dynamics. These two results have created a need and opportunity to articulate a principled computational theory of the meaning of the game that is based on game dynamics. Given any game in normal form, and any prior distribution of play, we study the problem of computing the asymptotic behavior of a class of natural dynamics called the noisy replicator dynamics as a limit distribution over the sink equilibria of the game. When the prior distribution has pure strategy support, we prove this distribution can be computed efficiently, in near-linear time to the size of the best-response graph. When the distribution can be sampled -- for example, if it is the uniform distribution over all mixed strategy profiles -- we show through experiments that the limit distribution of reasonably large games can be estimated quite accurately through sampling and simulation.

We resolve the open question regarding the sample complexity of policy learning for maximizing the long-run average reward associated with a uniformly ergodic Markov decision process (MDP), assuming a generative model. In this context, the existing literature provides a sample complexity upper bound of widetilde O(|S||A|t_{mix}^2 epsilon^{-2}) and a lower bound of Omega(|S||A|t_{mix} epsilon^{-2}). In these expressions, |S| and |A| denote the cardinalities of the state and action spaces respectively, t_{mix} serves as a uniform upper limit for the total variation mixing times, and epsilon signifies the error tolerance. Therefore, a notable gap of t_{mix} still remains to be bridged. Our primary contribution is the development of an estimator for the optimal policy of average reward MDPs with a sample complexity of widetilde O(|S||A|t_{mix}epsilon^{-2}). This marks the first algorithm and analysis to reach the literature's lower bound. Our new algorithm draws inspiration from ideas in Li et al. (2020), Jin and Sidford (2021), and Wang et al. (2023). Additionally, we conduct numerical experiments to validate our theoretical findings.

The task of mixture proportion estimation (MPE) is to estimate the weight of a component distribution in a mixture, given observations from both the component and mixture. Previous work on MPE adopts the irreducibility assumption, which ensures identifiablity of the mixture proportion. In this paper, we propose a more general sufficient condition that accommodates several settings of interest where irreducibility does not hold. We further present a resampling-based meta-algorithm that takes any existing MPE algorithm designed to work under irreducibility and adapts it to work under our more general condition. Our approach empirically exhibits improved estimation performance relative to baseline methods and to a recently proposed regrouping-based algorithm.

Data pruning algorithms are commonly used to reduce the memory and computational cost of the optimization process. Recent empirical results reveal that random data pruning remains a strong baseline and outperforms most existing data pruning methods in the high compression regime, i.e., where a fraction of 30% or less of the data is kept. This regime has recently attracted a lot of interest as a result of the role of data pruning in improving the so-called neural scaling laws; in [Sorscher et al.], the authors showed the need for high-quality data pruning algorithms in order to beat the sample power law. In this work, we focus on score-based data pruning algorithms and show theoretically and empirically why such algorithms fail in the high compression regime. We demonstrate ``No Free Lunch" theorems for data pruning and present calibration protocols that enhance the performance of existing pruning algorithms in this high compression regime using randomization.

Performance of machine learning algorithms depends critically on identifying a good set of hyperparameters. While recent approaches use Bayesian optimization to adaptively select configurations, we focus on speeding up random search through adaptive resource allocation and early-stopping. We formulate hyperparameter optimization as a pure-exploration non-stochastic infinite-armed bandit problem where a predefined resource like iterations, data samples, or features is allocated to randomly sampled configurations. We introduce a novel algorithm, Hyperband, for this framework and analyze its theoretical properties, providing several desirable guarantees. Furthermore, we compare Hyperband with popular Bayesian optimization methods on a suite of hyperparameter optimization problems. We observe that Hyperband can provide over an order-of-magnitude speedup over our competitor set on a variety of deep-learning and kernel-based learning problems.

This research proposes a new recommender system algorithm for online grocery shopping. The algorithm is based on the perspective that, since the grocery items are usually bought in bulk, a grocery recommender system should be capable of recommending the items in bulk. The algorithm figures out the possible dishes a user may cook based on the items added to the basket and recommends the ingredients accordingly. Our algorithm does not depend on the user ratings. Customers usually do not have the patience to rate the groceries they purchase. Therefore, algorithms that are not dependent on user ratings need to be designed. Instead of using a brute force search, this algorithm limits the search space to a set of only a few probably food categories. Each food category consists of several food subcategories. For example, "fried rice" and "biryani" are food subcategories that belong to the food category "rice". For each food category, items are ranked according to how well they can differentiate a food subcategory. To each food subcategory in the activated search space, this algorithm attaches a score. The score is calculated based on the rank of the items added to the basket. Once the score exceeds a threshold value, its corresponding subcategory gets activated. The algorithm then uses a basket-to-recipe similarity measure to identify the best recipe matches within the activated subcategories only. This reduces the search space to a great extent. We may argue that this algorithm is similar to the content-based recommender system in some sense, but it does not suffer from the limitations like limited content, over-specialization, or the new user problem.

Inverse reinforcement learning (IRL) denotes a powerful family of algorithms for recovering a reward function justifying the behavior demonstrated by an expert agent. A well-known limitation of IRL is the ambiguity in the choice of the reward function, due to the existence of multiple rewards that explain the observed behavior. This limitation has been recently circumvented by formulating IRL as the problem of estimating the feasible reward set, i.e., the region of the rewards compatible with the expert's behavior. In this paper, we make a step towards closing the theory gap of IRL in the case of finite-horizon problems with a generative model. We start by formally introducing the problem of estimating the feasible reward set, the corresponding PAC requirement, and discussing the properties of particular classes of rewards. Then, we provide the first minimax lower bound on the sample complexity for the problem of estimating the feasible reward set of order {Omega}Bigl( H^3SA{epsilon^2} bigl( log bigl(1{delta}bigl) + S bigl)Bigl), being S and A the number of states and actions respectively, H the horizon, epsilon the desired accuracy, and delta the confidence. We analyze the sample complexity of a uniform sampling strategy (US-IRL), proving a matching upper bound up to logarithmic factors. Finally, we outline several open questions in IRL and propose future research directions.

Masked diffusion models (MDMs) have emerged as a popular research topic for generative modeling of discrete data, thanks to their superior performance over other discrete diffusion models, and are rivaling the auto-regressive models (ARMs) for language modeling tasks. The recent effort in simplifying the masked diffusion framework further leads to alignment with continuous-space diffusion models and more principled training and sampling recipes. In this paper, however, we reveal that both training and sampling of MDMs are theoretically free from the time variable, arguably the key signature of diffusion models, and are instead equivalent to masked models. The connection on the sampling aspect is drawn by our proposed first-hitting sampler (FHS). Specifically, we show that the FHS is theoretically equivalent to MDMs' original generation process while significantly alleviating the time-consuming categorical sampling and achieving a 20times speedup. In addition, our investigation raises doubts about whether MDMs can truly beat ARMs. We identify, for the first time, an underlying numerical issue, even with the commonly used 32-bit floating-point precision, which results in inaccurate categorical sampling. We show that the numerical issue lowers the effective temperature both theoretically and empirically, and the resulting decrease in token diversity makes previous evaluations, which assess the generation quality solely through the incomplete generative perplexity metric, somewhat unfair.

We propose a new learning paradigm called Deep Memory. It has the potential to completely revolutionize the Machine Learning field. Surprisingly, this paradigm has not been reinvented yet, unlike Deep Learning. At the core of this approach is the Learning By Heart principle, well studied in primary schools all over the world. Inspired by poem recitation, or by pi decimal memorization, we propose a concrete algorithm that mimics human behavior. We implement this paradigm on the task of generative modeling, and apply to images, natural language and even the pi decimals as long as one can print them as text. The proposed algorithm even generated this paper, in a one-shot learning setting. In carefully designed experiments, we show that the generated samples are indistinguishable from the training examples, as measured by any statistical tests or metrics.

This paper discusses about a sorting algorithm which uses the concept of buckets where each bucket represents a certain number of digits. A two dimensional data structure is used where one dimension represents buckets i. e; number of digits and each bucket's corresponding dimensions represents the input numbers that belong to that bucket. Each bucket is then individually sorted. Since every preceding bucket elements will always be smaller than the succeeding buckets no comparison between them is required. By doing this we can significantly reduced the time complexity of any sorting algorithm used to sort the given set of inputs.

We study the problem of learning mixtures of Gaussians with censored data. Statistical learning with censored data is a classical problem, with numerous practical applications, however, finite-sample guarantees for even simple latent variable models such as Gaussian mixtures are missing. Formally, we are given censored data from a mixture of univariate Gaussians $sum_{i=1}^k w_i N(mu_i,sigma^2), i.e. the sample is observed only if it lies inside a set S. The goal is to learn the weights w_i and the means \mu_i. We propose an algorithm that takes only 1{\varepsilon^{O(k)}} samples to estimate the weights w_i and the means \mu_i within \varepsilon$ error.

The evaluation of machine learning models using human-labeled validation data can be expensive and time-consuming. AI-labeled synthetic data can be used to decrease the number of human annotations required for this purpose in a process called autoevaluation. We suggest efficient and statistically principled algorithms for this purpose that improve sample efficiency while remaining unbiased. These algorithms increase the effective human-labeled sample size by up to 50% on experiments with GPT-4.

This work presents a fast and scalable algorithm for incremental learning of Gaussian mixture models. By performing rank-one updates on its precision matrices and determinants, its asymptotic time complexity is of NKD^2 for N data points, K Gaussian components and D dimensions. The resulting algorithm can be applied to high dimensional tasks, and this is confirmed by applying it to the classification datasets MNIST and CIFAR-10. Additionally, in order to show the algorithm's applicability to function approximation and control tasks, it is applied to three reinforcement learning tasks and its data-efficiency is evaluated.

Diffusion models are powerful generative models but suffer from slow sampling, often taking 1000 sequential denoising steps for one sample. As a result, considerable efforts have been directed toward reducing the number of denoising steps, but these methods hurt sample quality. Instead of reducing the number of denoising steps (trading quality for speed), in this paper we explore an orthogonal approach: can we run the denoising steps in parallel (trading compute for speed)? In spite of the sequential nature of the denoising steps, we show that surprisingly it is possible to parallelize sampling via Picard iterations, by guessing the solution of future denoising steps and iteratively refining until convergence. With this insight, we present ParaDiGMS, a novel method to accelerate the sampling of pretrained diffusion models by denoising multiple steps in parallel. ParaDiGMS is the first diffusion sampling method that enables trading compute for speed and is even compatible with existing fast sampling techniques such as DDIM and DPMSolver. Using ParaDiGMS, we improve sampling speed by 2-4x across a range of robotics and image generation models, giving state-of-the-art sampling speeds of 0.2s on 100-step DiffusionPolicy and 16s on 1000-step StableDiffusion-v2 with no measurable degradation of task reward, FID score, or CLIP score.

Autoregressive models, such as the GPT family, use a fixed order, usually left-to-right, to generate sequences. However, this is not a necessity. In this paper, we challenge this assumption and show that by simply adding a positional encoding for the output, this order can be modulated on-the-fly per-sample which offers key advantageous properties. It allows for the sampling of and conditioning on arbitrary subsets of tokens, and it also allows sampling in one shot multiple tokens dynamically according to a rejection strategy, leading to a sub-linear number of model evaluations. We evaluate our method across various domains, including language modeling, path-solving, and aircraft vertical rate prediction, decreasing the number of steps required for generation by an order of magnitude.

We give the first efficient algorithm for learning halfspaces in the testable learning model recently defined by Rubinfeld and Vasilyan (2023). In this model, a learner certifies that the accuracy of its output hypothesis is near optimal whenever the training set passes an associated test, and training sets drawn from some target distribution -- e.g., the Gaussian -- must pass the test. This model is more challenging than distribution-specific agnostic or Massart noise models where the learner is allowed to fail arbitrarily if the distributional assumption does not hold. We consider the setting where the target distribution is Gaussian (or more generally any strongly log-concave distribution) in d dimensions and the noise model is either Massart or adversarial (agnostic). For Massart noise, our tester-learner runs in polynomial time and outputs a hypothesis with (information-theoretically optimal) error opt + epsilon for any strongly log-concave target distribution. For adversarial noise, our tester-learner obtains error O(opt) + epsilon in polynomial time when the target distribution is Gaussian; for strongly log-concave distributions, we obtain O(opt) + epsilon in quasipolynomial time. Prior work on testable learning ignores the labels in the training set and checks that the empirical moments of the covariates are close to the moments of the base distribution. Here we develop new tests of independent interest that make critical use of the labels and combine them with the moment-matching approach of Gollakota et al. (2023). This enables us to simulate a variant of the algorithm of Diakonikolas et al. (2020) for learning noisy halfspaces using nonconvex SGD but in the testable learning setting.

We show that feedforward neural networks with ReLU activation generalize on low complexity data, suitably defined. Given i.i.d. data generated from a simple programming language, the minimum description length (MDL) feedforward neural network which interpolates the data generalizes with high probability. We define this simple programming language, along with a notion of description length of such networks. We provide several examples on basic computational tasks, such as checking primality of a natural number, and more. For primality testing, our theorem shows the following. Suppose that we draw an i.i.d. sample of Theta(N^{delta}ln N) numbers uniformly at random from 1 to N, where deltain (0,1). For each number x_i, let y_i = 1 if x_i is a prime and 0 if it is not. Then with high probability, the MDL network fitted to this data accurately answers whether a newly drawn number between 1 and N is a prime or not, with test error leq O(N^{-delta}). Note that the network is not designed to detect primes; minimum description learning discovers a network which does so.

We tackle the problem of sampling from intractable high-dimensional density functions, a fundamental task that often appears in machine learning and statistics. We extend recent sampling-based approaches that leverage controlled stochastic processes to model approximate samples from these target densities. The main drawback of these approaches is that the training objective requires full trajectories to compute, resulting in sluggish credit assignment issues due to use of entire trajectories and a learning signal present only at the terminal time. In this work, we present Diffusion Generative Flow Samplers (DGFS), a sampling-based framework where the learning process can be tractably broken down into short partial trajectory segments, via parameterizing an additional "flow function". Our method takes inspiration from the theory developed for generative flow networks (GFlowNets), allowing us to make use of intermediate learning signals. Through various challenging experiments, we demonstrate that DGFS achieves more accurate estimates of the normalization constant than closely-related prior methods.

Large language models (LLMs) struggle with multi-step reasoning, where inference-time scaling has emerged as a promising strategy for performance improvement. Verifier-guided search outperforms repeated sampling when sample size is limited by selecting and prioritizing valid reasoning paths. However, we identify a critical limitation: scaling flaws, prevalent across different models (Mistral 7B and DeepSeekMath 7B), benchmarks (GSM8K and MATH), and verifiers (outcome value models and process reward models). As sample size increases, verifier-guided search exhibits diminishing advantages and eventually underperforms repeated sampling. Our analysis attributes this to verifier failures, where imperfect verifiers misrank candidates and erroneously prune all valid paths. These issues are further exacerbated in challenging and out-of-distribution problems, restricting search effectiveness. To mitigate verifier failures, we explore reducing reliance on verifiers and conduct preliminary investigations using two simple methods. Our findings reveal fundamental limitations in verifier-guided search and suggest future directions.

Consider a random uniform sample of n points in a compact region A of Euclidean d-space, d geq 2, with a smooth or (when d=2) polygonal boundary. Fix k bf N. Let T_{n,k} be the threshold r at which the geometric graph on these n vertices with distance parameter r becomes k-connected. We show that if d=2 then n (pi/|A|) T_{n,1}^2 - log n is asymptotically standard Gumbel. For (d,k) neq (2,1), it is n (theta_d/|A|) T_{n,k}^d - (2-2/d) log n - (4-2k-2/d) log log n that converges in distribution to a nondegenerate limit, where theta_d is the volume of the unit ball. The limit is Gumbel with scale parameter 2 except when (d,k)=(2,2) where the limit is two component extreme value distributed. The different cases reflect the fact that boundary effects are more more important in some cases than others. We also give similar results for the largest k-nearest neighbour link U_{n,k} in the sample, and show T_{n,k}=U_{n,k} with high probability. We provide estimates on rates of convergence and give similar results for Poisson samples in A. Finally, we give similar results even for non-uniform samples, with a less explicit sequence of centring constants.

Hamiltonian Monte Carlo (HMC) is a powerful algorithm to sample latent variables from Bayesian models. The advent of probabilistic programming languages (PPLs) frees users from writing inference algorithms and lets users focus on modeling. However, many models are difficult for HMC to solve directly, and often require tricks like model reparameterization. We are motivated by the fact that many of those models could be simplified by marginalization. We propose to use automatic marginalization as part of the sampling process using HMC in a graphical model extracted from a PPL, which substantially improves sampling from real-world hierarchical models.

A popular approach to sample a diffusion-based generative model is to solve an ordinary differential equation (ODE). In existing samplers, the coefficients of the ODE solvers are pre-determined by the ODE formulation, the reverse discrete timesteps, and the employed ODE methods. In this paper, we consider accelerating several popular ODE-based sampling processes (including EDM, DDIM, and DPM-Solver) by optimizing certain coefficients via improved integration approximation (IIA). We propose to minimize, for each time step, a mean squared error (MSE) function with respect to the selected coefficients. The MSE is constructed by applying the original ODE solver for a set of fine-grained timesteps, which in principle provides a more accurate integration approximation in predicting the next diffusion state. The proposed IIA technique does not require any change of a pre-trained model, and only introduces a very small computational overhead for solving a number of quadratic optimization problems. Extensive experiments show that considerably better FID scores can be achieved by using IIA-EDM, IIA-DDIM, and IIA-DPM-Solver than the original counterparts when the neural function evaluation (NFE) is small (i.e., less than 25).

Sampling proper negatives from a large document pool is vital to effectively train a dense retrieval model. However, existing negative sampling strategies suffer from the uninformative or false negative problem. In this work, we empirically show that according to the measured relevance scores, the negatives ranked around the positives are generally more informative and less likely to be false negatives. Intuitively, these negatives are not too hard (may be false negatives) or too easy (uninformative). They are the ambiguous negatives and need more attention during training. Thus, we propose a simple ambiguous negatives sampling method, SimANS, which incorporates a new sampling probability distribution to sample more ambiguous negatives. Extensive experiments on four public and one industry datasets show the effectiveness of our approach. We made the code and models publicly available in https://github.com/microsoft/SimXNS.