Daily Papers

Graph Neural Networks (GNNs) have shown exceptional performance in the task of link prediction. Despite their effectiveness, the high latency brought by non-trivial neighborhood data dependency limits GNNs in practical deployments. Conversely, the known efficient MLPs are much less effective than GNNs due to the lack of relational knowledge. In this work, to combine the advantages of GNNs and MLPs, we start with exploring direct knowledge distillation (KD) methods for link prediction, i.e., predicted logit-based matching and node representation-based matching. Upon observing direct KD analogs do not perform well for link prediction, we propose a relational KD framework, Linkless Link Prediction (LLP), to distill knowledge for link prediction with MLPs. Unlike simple KD methods that match independent link logits or node representations, LLP distills relational knowledge that is centered around each (anchor) node to the student MLP. Specifically, we propose rank-based matching and distribution-based matching strategies that complement each other. Extensive experiments demonstrate that LLP boosts the link prediction performance of MLPs with significant margins, and even outperforms the teacher GNNs on 7 out of 8 benchmarks. LLP also achieves a 70.68x speedup in link prediction inference compared to GNNs on the large-scale OGB dataset.

Despite advances in diffusion-based text-to-music (TTM) methods, efficient, high-quality generation remains a challenge. We introduce Presto!, an approach to inference acceleration for score-based diffusion transformers via reducing both sampling steps and cost per step. To reduce steps, we develop a new score-based distribution matching distillation (DMD) method for the EDM-family of diffusion models, the first GAN-based distillation method for TTM. To reduce the cost per step, we develop a simple, but powerful improvement to a recent layer distillation method that improves learning via better preserving hidden state variance. Finally, we combine our step and layer distillation methods together for a dual-faceted approach. We evaluate our step and layer distillation methods independently and show each yield best-in-class performance. Our combined distillation method can generate high-quality outputs with improved diversity, accelerating our base model by 10-18x (230/435ms latency for 32 second mono/stereo 44.1kHz, 15x faster than comparable SOTA) -- the fastest high-quality TTM to our knowledge. Sound examples can be found at https://presto-music.github.io/web/.

Multimodal semantic understanding often has to deal with uncertainty, which means the obtained messages tend to refer to multiple targets. Such uncertainty is problematic for our interpretation, including inter- and intra-modal uncertainty. Little effort has studied the modeling of this uncertainty, particularly in pre-training on unlabeled datasets and fine-tuning in task-specific downstream datasets. In this paper, we project the representations of all modalities as probabilistic distributions via a Probability Distribution Encoder (PDE) by utilizing sequence-level interactions. Compared to the existing deterministic methods, such uncertainty modeling can convey richer multimodal semantic information and more complex relationships. Furthermore, we integrate uncertainty modeling with popular pre-training frameworks and propose suitable pre-training tasks: Distribution-based Vision-Language Contrastive learning (D-VLC), Distribution-based Masked Language Modeling (D-MLM), and Distribution-based Image-Text Matching (D-ITM). The fine-tuned models are applied to challenging downstream tasks, including image-text retrieval, visual question answering, visual reasoning, and visual entailment, and achieve state-of-the-art results.

In reinforcement learning and imitation learning, an object of central importance is the state distribution induced by the policy. It plays a crucial role in the policy gradient theorem, and references to it--along with the related state-action distribution--can be found all across the literature. Despite its importance, the state distribution is mostly discussed indirectly and theoretically, rather than being modeled explicitly. The reason being an absence of appropriate density estimation tools. In this work, we investigate applications of a normalizing flow-based model for the aforementioned distributions. In particular, we use a pair of flows coupled through the optimality point of the Donsker-Varadhan representation of the Kullback-Leibler (KL) divergence, for distribution matching based imitation learning. Our algorithm, Coupled Flow Imitation Learning (CFIL), achieves state-of-the-art performance on benchmark tasks with a single expert trajectory and extends naturally to a variety of other settings, including the subsampled and state-only regimes.

Tactics, Techniques and Procedures (TTPs) represent sophisticated attack patterns in the cybersecurity domain, described encyclopedically in textual knowledge bases. Identifying TTPs in cybersecurity writing, often called TTP mapping, is an important and challenging task. Conventional learning approaches often target the problem in the classical multi-class or multilabel classification setting. This setting hinders the learning ability of the model due to a large number of classes (i.e., TTPs), the inevitable skewness of the label distribution and the complex hierarchical structure of the label space. We formulate the problem in a different learning paradigm, where the assignment of a text to a TTP label is decided by the direct semantic similarity between the two, thus reducing the complexity of competing solely over the large labeling space. To that end, we propose a neural matching architecture with an effective sampling-based learn-to-compare mechanism, facilitating the learning process of the matching model despite constrained resources.

Although existing stereo matching models have achieved continuous improvement, they often face issues related to trustworthiness due to the absence of uncertainty estimation. Additionally, effectively leveraging multi-scale and multi-view knowledge of stereo pairs remains unexplored. In this paper, we introduce the Evidential Local-global Fusion (ELF) framework for stereo matching, which endows both uncertainty estimation and confidence-aware fusion with trustworthy heads. Instead of predicting the disparity map alone, our model estimates an evidential-based disparity considering both aleatoric and epistemic uncertainties. With the normal inverse-Gamma distribution as a bridge, the proposed framework realizes intra evidential fusion of multi-level predictions and inter evidential fusion between cost-volume-based and transformer-based stereo matching. Extensive experimental results show that the proposed framework exploits multi-view information effectively and achieves state-of-the-art overall performance both on accuracy and cross-domain generalization. The codes are available at https://github.com/jimmy19991222/ELFNet.

Subgraph matching is a fundamental building block for graph-based applications and is challenging due to its high-order combinatorial nature. Existing studies usually tackle it by combinatorial optimization or learning-based methods. However, they suffer from exponential computational costs or searching the matching without theoretical guarantees. In this paper, we develop D2Match by leveraging the efficiency of Deep learning and Degeneracy for subgraph matching. More specifically, we first prove that subgraph matching can degenerate to subtree matching, and subsequently is equivalent to finding a perfect matching on a bipartite graph. We can then yield an implementation of linear time complexity by the built-in tree-structured aggregation mechanism on graph neural networks. Moreover, circle structures and node attributes can be easily incorporated in D2Match to boost the matching performance. Finally, we conduct extensive experiments to show the superior performance of our D2Match and confirm that our D2Match indeed exploits the subtrees and differs from existing GNNs-based subgraph matching methods that depend on memorizing the data distribution divergence

We introduce Sundial, a family of native, flexible, and scalable time series foundation models. To predict the next-patch's distribution, we propose a TimeFlow Loss based on flow-matching, which facilitates native pre-training of Transformers on time series without discrete tokenization. Conditioned on arbitrary-length time series, our model is pre-trained without specifying any prior distribution and can generate multiple probable predictions, achieving flexibility in representation learning beyond using parametric densities. Towards time series foundation models, we leverage minimal but crucial adaptations of Transformers and curate TimeBench with 1 trillion time points, comprising mostly real-world datasets and synthetic data. By mitigating mode collapse through TimeFlow Loss, we pre-train a family of Sundial models on TimeBench, which exhibit unprecedented model capacity and generalization performance on zero-shot forecasting. In addition to presenting good scaling behavior, Sundial achieves new state-of-the-art on both point forecasting and probabilistic forecasting benchmarks. We believe that Sundial's pioneering generative paradigm will facilitate a wide variety of forecasting scenarios.

Although recent diffusion-based single-step super-resolution methods achieve better performance as compared to SinSR, they are computationally complex. To improve the performance of SinSR, we investigate preserving the high-frequency detail features during super-resolution (SR) because the downgraded images lack detailed information. For this purpose, we introduce a high-frequency perceptual loss by utilizing an invertible neural network (INN) pretrained on the ImageNet dataset. Different feature maps of pretrained INN produce different high-frequency aspects of an image. During the training phase, we impose to preserve the high-frequency features of super-resolved and ground truth (GT) images that improve the SR image quality during inference. Furthermore, we also utilize the Jenson-Shannon divergence between GT and SR images in the pretrained DINO-v2 embedding space to match their distribution. By introducing the high- frequency preserving loss and distribution matching constraint in the single-step diffusion-based SR (HF-Diff), we achieve a state-of-the-art CLIPIQA score in the benchmark RealSR, RealSet65, DIV2K-Val, and ImageNet datasets. Furthermore, the experimental results in several datasets demonstrate that our high-frequency perceptual loss yields better SR image quality than LPIPS and VGG-based perceptual losses. Our code will be released at https://github.com/shoaib-sami/HF-Diff.

Multi-source domain adaptation has been intensively studied. The distribution shift in features inherent to specific domains causes the negative transfer problem, degrading a model's generality to unseen tasks. In Federated Learning (FL), learned model parameters are shared to train a global model that leverages the underlying knowledge across client models trained on separate data domains. Nonetheless, the data confidentiality of FL hinders the effectiveness of traditional domain adaptation methods that require prior knowledge of different domain data. We propose a new federated domain generalization method called Federated Knowledge Alignment (FedKA). FedKA leverages feature distribution matching in a global workspace such that the global model can learn domain-invariant client features under the constraint of unknown client data. FedKA employs a federated voting mechanism that generates target domain pseudo-labels based on the consensus from clients to facilitate global model fine-tuning. We performed extensive experiments, including an ablation study, to evaluate the effectiveness of the proposed method in both image and text classification tasks using different model architectures. The empirical results show that FedKA achieves performance gains of 8.8% and 3.5% in Digit-Five and Office-Caltech10, respectively, and a gain of 0.7% in Amazon Review with extremely limited training data. Moreover, we studied the effectiveness of FedKA in alleviating the negative transfer of FL based on a new criterion called Group Effect. The results show that FedKA can reduce negative transfer, improving the performance gain via model aggregation by 4 times.

As a technique to bridge logit matching and probability distribution matching, temperature scaling plays a pivotal role in knowledge distillation (KD). Conventionally, temperature scaling is applied to both teacher's logits and student's logits in KD. Motivated by some recent works, in this paper, we drop instead temperature scaling on the student side, and systematically study the resulting variant of KD, dubbed transformed teacher matching (TTM). By reinterpreting temperature scaling as a power transform of probability distribution, we show that in comparison with the original KD, TTM has an inherent R\'enyi entropy term in its objective function, which serves as an extra regularization term. Extensive experiment results demonstrate that thanks to this inherent regularization, TTM leads to trained students with better generalization than the original KD. To further enhance student's capability to match teacher's power transformed probability distribution, we introduce a sample-adaptive weighting coefficient into TTM, yielding a novel distillation approach dubbed weighted TTM (WTTM). It is shown, by comprehensive experiments, that although WTTM is simple, it is effective, improves upon TTM, and achieves state-of-the-art accuracy performance. Our source code is available at https://github.com/zkxufo/TTM.

Class Incremental Learning (CIL) is challenging due to catastrophic forgetting. On top of that, Exemplar-free Class Incremental Learning is even more challenging due to forbidden access to previous task data. Recent exemplar-free CIL methods attempt to mitigate catastrophic forgetting by synthesizing previous task data. However, they fail to overcome the catastrophic forgetting due to the inability to deal with the significant domain gap between real and synthetic data. To overcome these issues, we propose a novel exemplar-free CIL method. Our method adopts multi-distribution matching (MDM) diffusion models to unify quality and bridge domain gaps among all domains of training data. Moreover, our approach integrates selective synthetic image augmentation (SSIA) to expand the distribution of the training data, thereby improving the model's plasticity and reinforcing the performance of our method's ultimate component, multi-domain adaptation (MDA). With the proposed integrations, our method then reformulates exemplar-free CIL into a multi-domain adaptation problem to implicitly address the domain gap problem to enhance model stability during incremental training. Extensive experiments on benchmark class incremental datasets and settings demonstrate that our method excels previous exemplar-free CIL methods and achieves state-of-the-art performance.

Numerous biological and physical processes can be modeled as systems of interacting entities evolving continuously over time, e.g. the dynamics of communicating cells or physical particles. Learning the dynamics of such systems is essential for predicting the temporal evolution of populations across novel samples and unseen environments. Flow-based models allow for learning these dynamics at the population level - they model the evolution of the entire distribution of samples. However, current flow-based models are limited to a single initial population and a set of predefined conditions which describe different dynamics. We argue that multiple processes in natural sciences have to be represented as vector fields on the Wasserstein manifold of probability densities. That is, the change of the population at any moment in time depends on the population itself due to the interactions between samples. In particular, this is crucial for personalized medicine where the development of diseases and their respective treatment response depends on the microenvironment of cells specific to each patient. We propose Meta Flow Matching (MFM), a practical approach to integrating along these vector fields on the Wasserstein manifold by amortizing the flow model over the initial populations. Namely, we embed the population of samples using a Graph Neural Network (GNN) and use these embeddings to train a Flow Matching model. This gives MFM the ability to generalize over the initial distributions unlike previously proposed methods. We demonstrate the ability of MFM to improve prediction of individual treatment responses on a large scale multi-patient single-cell drug screen dataset.

For unsupervised image-to-image translation, we propose a discriminator architecture which focuses on the statistical features instead of individual patches. The network is stabilized by distribution matching of key statistical features at multiple scales. Unlike the existing methods which impose more and more constraints on the generator, our method facilitates the shape deformation and enhances the fine details with a greatly simplified framework. We show that the proposed method outperforms the existing state-of-the-art models in various challenging applications including selfie-to-anime, male-to-female and glasses removal.

Generating full-body human gestures based on speech signals remains challenges on quality and speed. Existing approaches model different body regions such as body, legs and hands separately, which fail to capture the spatial interactions between them and result in unnatural and disjointed movements. Additionally, their autoregressive/diffusion-based pipelines show slow generation speed due to dozens of inference steps. To address these two challenges, we propose GestureLSM, a flow-matching-based approach for Co-Speech Gesture Generation with spatial-temporal modeling. Our method i) explicitly model the interaction of tokenized body regions through spatial and temporal attention, for generating coherent full-body gestures. ii) introduce the flow matching to enable more efficient sampling by explicitly modeling the latent velocity space. To overcome the suboptimal performance of flow matching baseline, we propose latent shortcut learning and beta distribution time stamp sampling during training to enhance gesture synthesis quality and accelerate inference. Combining the spatial-temporal modeling and improved flow matching-based framework, GestureLSM achieves state-of-the-art performance on BEAT2 while significantly reducing inference time compared to existing methods, highlighting its potential for enhancing digital humans and embodied agents in real-world applications. Project Page: https://andypinxinliu.github.io/GestureLSM

Solving Bayesian inverse problems efficiently remains a significant challenge due to the complexity of posterior distributions and the computational cost of traditional sampling methods. Given a series of observations and the forward model, we want to recover the distribution of the parameters, conditioned on observed experimental data. We show, that combining Conditional Flow Mathching (CFM) with transformer-based architecture, we can efficiently sample from such kind of distribution, conditioned on variable number of observations.

While score-based generative models (SGMs) have achieved remarkable success in enormous image generation tasks, their mathematical foundations are still limited. In this paper, we analyze the approximation and generalization of SGMs in learning a family of sub-Gaussian probability distributions. We introduce a notion of complexity for probability distributions in terms of their relative density with respect to the standard Gaussian measure. We prove that if the log-relative density can be locally approximated by a neural network whose parameters can be suitably bounded, then the distribution generated by empirical score matching approximates the target distribution in total variation with a dimension-independent rate. We illustrate our theory through examples, which include certain mixtures of Gaussians. An essential ingredient of our proof is to derive a dimension-free deep neural network approximation rate for the true score function associated with the forward process, which is interesting in its own right.

Extracting in-distribution (ID) images from noisy images scraped from the Internet is an important preprocessing for constructing datasets, which has traditionally been done manually. Automating this preprocessing with deep learning techniques presents two key challenges. First, images should be collected using only the name of the ID class without training on the ID data. Second, as we can see why COCO was created, it is crucial to identify images containing not only ID objects but also both ID and out-of-distribution (OOD) objects as ID images to create robust recognizers. In this paper, we propose a novel problem setting called zero-shot in-distribution (ID) detection, where we identify images containing ID objects as ID images (even if they contain OOD objects), and images lacking ID objects as OOD images without any training. To solve this problem, we leverage the powerful zero-shot capability of CLIP and present a simple and effective approach, Global-Local Maximum Concept Matching (GL-MCM), based on both global and local visual-text alignments of CLIP features. Extensive experiments demonstrate that GL-MCM outperforms comparison methods on both multi-object datasets and single-object ImageNet benchmarks. The code will be available via https://github.com/AtsuMiyai/GL-MCM.

Score-based diffusion models are a class of generative models whose dynamics is described by stochastic differential equations that map noise into data. While recent works have started to lay down a theoretical foundation for these models, an analytical understanding of the role of the diffusion time T is still lacking. Current best practice advocates for a large T to ensure that the forward dynamics brings the diffusion sufficiently close to a known and simple noise distribution; however, a smaller value of T should be preferred for a better approximation of the score-matching objective and higher computational efficiency. Starting from a variational interpretation of diffusion models, in this work we quantify this trade-off, and suggest a new method to improve quality and efficiency of both training and sampling, by adopting smaller diffusion times. Indeed, we show how an auxiliary model can be used to bridge the gap between the ideal and the simulated forward dynamics, followed by a standard reverse diffusion process. Empirical results support our analysis; for image data, our method is competitive w.r.t. the state-of-the-art, according to standard sample quality metrics and log-likelihood.

Score-based generative models, commonly referred to as diffusion models, have proven to be successful at generating text and image data. However, their adaptation to mixed-type tabular data remains underexplored. In this work, we propose CDTD, a Continuous Diffusion model for mixed-type Tabular Data. CDTD is based on a novel combination of score matching and score interpolation to enforce a unified continuous noise distribution for both continuous and categorical features. We explicitly acknowledge the necessity of homogenizing distinct data types by relying on model-specific loss calibration and initialization schemes.To further address the high heterogeneity in mixed-type tabular data, we introduce adaptive feature- or type-specific noise schedules. These ensure balanced generative performance across features and optimize the allocation of model capacity across features and diffusion time. Our experimental results show that CDTD consistently outperforms state-of-the-art benchmark models, captures feature correlations exceptionally well, and that heterogeneity in the noise schedule design boosts sample quality. Replication code is available at https://github.com/muellermarkus/cdtd.

This paper introduces Easy One-Step Text-to-Speech (E1 TTS), an efficient non-autoregressive zero-shot text-to-speech system based on denoising diffusion pretraining and distribution matching distillation. The training of E1 TTS is straightforward; it does not require explicit monotonic alignment between the text and audio pairs. The inference of E1 TTS is efficient, requiring only one neural network evaluation for each utterance. Despite its sampling efficiency, E1 TTS achieves naturalness and speaker similarity comparable to various strong baseline models. Audio samples are available at http://e1tts.github.io/ .

Dataset distillation aims to synthesize small datasets with little information loss from original large-scale ones for reducing storage and training costs. Recent state-of-the-art methods mainly constrain the sample synthesis process by matching synthetic images and the original ones regarding gradients, embedding distributions, or training trajectories. Although there are various matching objectives, currently the strategy for selecting original images is limited to naive random sampling. We argue that random sampling overlooks the evenness of the selected sample distribution, which may result in noisy or biased matching targets. Besides, the sample diversity is also not constrained by random sampling. These factors together lead to optimization instability in the distilling process and degrade the training efficiency. Accordingly, we propose a novel matching strategy named as Dataset distillation by REpresentAtive Matching (DREAM), where only representative original images are selected for matching. DREAM is able to be easily plugged into popular dataset distillation frameworks and reduce the distilling iterations by more than 8 times without performance drop. Given sufficient training time, DREAM further provides significant improvements and achieves state-of-the-art performances.

Collections of probability distributions arise in a variety of applications ranging from user activity pattern analysis to brain connectomics. In practice these distributions can be defined over diverse domain types including finite intervals, circles, cylinders, spheres, other manifolds, and graphs. This paper introduces an approach for detecting differences between two collections of distributions over such general domains. To this end, we propose the intrinsic slicing construction that yields a novel class of Wasserstein distances on manifolds and graphs. These distances are Hilbert embeddable, allowing us to reduce the distribution collection comparison problem to a more familiar mean testing problem in a Hilbert space. We provide two testing procedures one based on resampling and another on combining p-values from coordinate-wise tests. Our experiments in various synthetic and real data settings show that the resulting tests are powerful and the p-values are well-calibrated.

Arbitrary style transfer (AST) and domain generalization (DG) are important yet challenging visual learning tasks, which can be cast as a feature distribution matching problem. With the assumption of Gaussian feature distribution, conventional feature distribution matching methods usually match the mean and standard deviation of features. However, the feature distributions of real-world data are usually much more complicated than Gaussian, which cannot be accurately matched by using only the first-order and second-order statistics, while it is computationally prohibitive to use high-order statistics for distribution matching. In this work, we, for the first time to our best knowledge, propose to perform Exact Feature Distribution Matching (EFDM) by exactly matching the empirical Cumulative Distribution Functions (eCDFs) of image features, which could be implemented by applying the Exact Histogram Matching (EHM) in the image feature space. Particularly, a fast EHM algorithm, named Sort-Matching, is employed to perform EFDM in a plug-and-play manner with minimal cost. The effectiveness of our proposed EFDM method is verified on a variety of AST and DG tasks, demonstrating new state-of-the-art results. Codes are available at https://github.com/YBZh/EFDM.

Peptides, short chains of amino acid residues, play a vital role in numerous biological processes by interacting with other target molecules, offering substantial potential in drug discovery. In this work, we present PepFlow, the first multi-modal deep generative model grounded in the flow-matching framework for the design of full-atom peptides that target specific protein receptors. Drawing inspiration from the crucial roles of residue backbone orientations and side-chain dynamics in protein-peptide interactions, we characterize the peptide structure using rigid backbone frames within the SE(3) manifold and side-chain angles on high-dimensional tori. Furthermore, we represent discrete residue types in the peptide sequence as categorical distributions on the probability simplex. By learning the joint distributions of each modality using derived flows and vector fields on corresponding manifolds, our method excels in the fine-grained design of full-atom peptides. Harnessing the multi-modal paradigm, our approach adeptly tackles various tasks such as fix-backbone sequence design and side-chain packing through partial sampling. Through meticulously crafted experiments, we demonstrate that PepFlow exhibits superior performance in comprehensive benchmarks, highlighting its significant potential in computational peptide design and analysis.

There is a long history, as well as a recent explosion of interest, in statistical and generative modeling approaches based on score functions -- derivatives of the log-likelihood of a distribution. In seminal works, Hyv\"arinen proposed vanilla score matching as a way to learn distributions from data by computing an estimate of the score function of the underlying ground truth, and established connections between this method and established techniques like Contrastive Divergence and Pseudolikelihood estimation. It is by now well-known that vanilla score matching has significant difficulties learning multimodal distributions. Although there are various ways to overcome this difficulty, the following question has remained unanswered -- is there a natural way to sample multimodal distributions using just the vanilla score? Inspired by a long line of related experimental works, we prove that the Langevin diffusion with early stopping, initialized at the empirical distribution, and run on a score function estimated from data successfully generates natural multimodal distributions (mixtures of log-concave distributions).

In physics and engineering literature, the distribution of the excursion-above-zero time distribution (exceedance distribution) for a stationary Gaussian process has been approximated by a stationary switching process with independently distributed switching times. The approach matched the covariance of the clipped Gaussian process with the one for the stationary switching process and the distribution of the latter was used as the so-called independent interval approximation (IIA). The approach successfully assessed the persistency exponent for many physically important processes but left an unanswered question when such an approach leads to a mathematically meaningful and proper exceedance distribution. Here we address this question by proposing an alternative matching of the expected values of the clipped Slepian process and the corresponding switched process initiated at the origin. The method has allowed resolving the mathematical correctness of the matching method for a large subclass of the Gaussian processes with monotonic covariance, for which we provide a sufficient condition for the validity of the IIA. Within this class, the IIA produces a valid distribution for the excursion time and is represented in an explicit stochastic form that connects directly to the covariance of the underlying Gaussian process. We compare the excursion level distributions as well as the corresponding persistency exponents obtained through the IIA method with numerically computed exact distributions, and the simulated distribution for several important Gaussian models. We also argue that for stationary Gaussian processes with a non-monotonic covariance, the IIA fails and should not be used.

Discrete diffusion or flow models could enable faster and more controllable sequence generation than autoregressive models. We show that na\"ive linear flow matching on the simplex is insufficient toward this goal since it suffers from discontinuities in the training target and further pathologies. To overcome this, we develop Dirichlet flow matching on the simplex based on mixtures of Dirichlet distributions as probability paths. In this framework, we derive a connection between the mixtures' scores and the flow's vector field that allows for classifier and classifier-free guidance. Further, we provide distilled Dirichlet flow matching, which enables one-step sequence generation with minimal performance hits, resulting in O(L) speedups compared to autoregressive models. On complex DNA sequence generation tasks, we demonstrate superior performance compared to all baselines in distributional metrics and in achieving desired design targets for generated sequences. Finally, we show that our classifier-free guidance approach improves unconditional generation and is effective for generating DNA that satisfies design targets. Code is available at https://github.com/HannesStark/dirichlet-flow-matching.

Membership Inference Attacks (MIAs) have emerged as a valuable framework for evaluating privacy leakage by machine learning models. Score-based MIAs are distinguished, in particular, by their ability to exploit the confidence scores that the model generates for particular inputs. Existing score-based MIAs implicitly assume that the adversary has access to the target model's hyperparameters, which can be used to train the shadow models for the attack. In this work, we demonstrate that the knowledge of target hyperparameters is not a prerequisite for MIA in the transfer learning setting. Based on this, we propose a novel approach to select the hyperparameters for training the shadow models for MIA when the attacker has no prior knowledge about them by matching the output distributions of target and shadow models. We demonstrate that using the new approach yields hyperparameters that lead to an attack near indistinguishable in performance from an attack that uses target hyperparameters to train the shadow models. Furthermore, we study the empirical privacy risk of unaccounted use of training data for hyperparameter optimization (HPO) in differentially private (DP) transfer learning. We find no statistically significant evidence that performing HPO using training data would increase vulnerability to MIA.

Recent years have witnessed significant progress in generative models for music, featuring diverse architectures that balance output quality, diversity, speed, and user control. This study explores a user-friendly graphical interface enabling the drawing of masked regions for inpainting by an Hourglass Diffusion Transformer (HDiT) model trained on MIDI piano roll images. To enhance note generation in specified areas, masked regions can be "repainted" with extra noise. The non-latent HDiTs linear scaling with pixel count allows efficient generation in pixel space, providing intuitive and interpretable controls such as masking throughout the network and removing the need to operate in compressed latent spaces such as those provided by pretrained autoencoders. We demonstrate that, in addition to inpainting of melodies, accompaniment, and continuations, the use of repainting can help increase note density yielding musical structures closely matching user specifications such as rising, falling, or diverging melody and/or accompaniment, even when these lie outside the typical training data distribution. We achieve performance on par with prior results while operating at longer context windows, with no autoencoder, and can enable complex geometries for inpainting masks, increasing the options for machine-assisted composers to control the generated music.

We propose a new approach for propagating stable probability distributions through neural networks. Our method is based on local linearization, which we show to be an optimal approximation in terms of total variation distance for the ReLU non-linearity. This allows propagating Gaussian and Cauchy input uncertainties through neural networks to quantify their output uncertainties. To demonstrate the utility of propagating distributions, we apply the proposed method to predicting calibrated confidence intervals and selective prediction on out-of-distribution data. The results demonstrate a broad applicability of propagating distributions and show the advantages of our method over other approaches such as moment matching.

We consider the problem of weakly supervised object detection, where the training samples are annotated using only image-level labels that indicate the presence or absence of an object category. In order to model the uncertainty in the location of the objects, we employ a dissimilarity coefficient based probabilistic learning objective. The learning objective minimizes the difference between an annotation agnostic prediction distribution and an annotation aware conditional distribution. The main computational challenge is the complex nature of the conditional distribution, which consists of terms over hundreds or thousands of variables. The complexity of the conditional distribution rules out the possibility of explicitly modeling it. Instead, we exploit the fact that deep learning frameworks rely on stochastic optimization. This allows us to use a state of the art discrete generative model that can provide annotation consistent samples from the conditional distribution. Extensive experiments on PASCAL VOC 2007 and 2012 data sets demonstrate the efficacy of our proposed approach.

While efficient distribution learning is no doubt behind the groundbreaking success of diffusion modeling, its theoretical guarantees are quite limited. In this paper, we provide the first rigorous analysis on approximation and generalization abilities of diffusion modeling for well-known function spaces. The highlight of this paper is that when the true density function belongs to the Besov space and the empirical score matching loss is properly minimized, the generated data distribution achieves the nearly minimax optimal estimation rates in the total variation distance and in the Wasserstein distance of order one. Furthermore, we extend our theory to demonstrate how diffusion models adapt to low-dimensional data distributions. We expect these results advance theoretical understandings of diffusion modeling and its ability to generate verisimilar outputs.

Current LLM alignment techniques use pairwise human preferences at a sample level, and as such, they do not imply an alignment on the distributional level. We propose in this paper Alignment via Optimal Transport (AOT), a novel method for distributional preference alignment of LLMs. AOT aligns LLMs on unpaired preference data by making the reward distribution of the positive samples stochastically dominant in the first order on the distribution of negative samples. We introduce a convex relaxation of this first-order stochastic dominance and cast it as an optimal transport problem with a smooth and convex cost. Thanks to the one-dimensional nature of the resulting optimal transport problem and the convexity of the cost, it has a closed-form solution via sorting on empirical measures. We fine-tune LLMs with this AOT objective, which enables alignment by penalizing the violation of the stochastic dominance of the reward distribution of the positive samples on the reward distribution of the negative samples. We analyze the sample complexity of AOT by considering the dual of the OT problem and show that it converges at the parametric rate. Empirically, we show on a diverse set of alignment datasets and LLMs that AOT leads to state-of-the-art models in the 7B family of models when evaluated with Open LLM Benchmarks and AlpacaEval.

While Bayesian inference provides a principled framework for reasoning under uncertainty, its widespread adoption is limited by the intractability of exact posterior computation, necessitating the use of approximate inference. However, existing methods are often computationally expensive, or demand costly retraining when priors change, limiting their utility, particularly in sequential inference problems such as real-time sensor fusion. To address these challenges, we introduce the Distribution Transformer -- a novel architecture that can learn arbitrary distribution-to-distribution mappings. Our method can be trained to map a prior to the corresponding posterior, conditioned on some dataset -- thus performing approximate Bayesian inference. Our novel architecture represents a prior distribution as a (universally-approximating) Gaussian Mixture Model (GMM), and transforms it into a GMM representation of the posterior. The components of the GMM attend to each other via self-attention, and to the datapoints via cross-attention. We demonstrate that Distribution Transformers both maintain flexibility to vary the prior, and significantly reduces computation times-from minutes to milliseconds-while achieving log-likelihood performance on par with or superior to existing approximate inference methods across tasks such as sequential inference, quantum system parameter inference, and Gaussian Process predictive posterior inference with hyperpriors.

Existing text-video retrieval solutions are, in essence, discriminant models focused on maximizing the conditional likelihood, i.e., p(candidates|query). While straightforward, this de facto paradigm overlooks the underlying data distribution p(query), which makes it challenging to identify out-of-distribution data. To address this limitation, we creatively tackle this task from a generative viewpoint and model the correlation between the text and the video as their joint probability p(candidates,query). This is accomplished through a diffusion-based text-video retrieval framework (DiffusionRet), which models the retrieval task as a process of gradually generating joint distribution from noise. During training, DiffusionRet is optimized from both the generation and discrimination perspectives, with the generator being optimized by generation loss and the feature extractor trained with contrastive loss. In this way, DiffusionRet cleverly leverages the strengths of both generative and discriminative methods. Extensive experiments on five commonly used text-video retrieval benchmarks, including MSRVTT, LSMDC, MSVD, ActivityNet Captions, and DiDeMo, with superior performances, justify the efficacy of our method. More encouragingly, without any modification, DiffusionRet even performs well in out-domain retrieval settings. We believe this work brings fundamental insights into the related fields. Code is available at https://github.com/jpthu17/DiffusionRet.

This paper studies distributional model risk in marginal problems, where each marginal measure is assumed to lie in a Wasserstein ball centered at a fixed reference measure with a given radius. Theoretically, we establish several fundamental results including strong duality, finiteness of the proposed Wasserstein distributional model risk, and the existence of an optimizer at each radius. In addition, we show continuity of the Wasserstein distributional model risk as a function of the radius. Using strong duality, we extend the well-known Makarov bounds for the distribution function of the sum of two random variables with given marginals to Wasserstein distributionally robust Markarov bounds. Practically, we illustrate our results on four distinct applications when the sample information comes from multiple data sources and only some marginal reference measures are identified. They are: partial identification of treatment effects; externally valid treatment choice via robust welfare functions; Wasserstein distributionally robust estimation under data combination; and evaluation of the worst aggregate risk measures.

Unsupervised hashing methods typically aim to preserve the similarity between data points in a feature space by mapping them to binary hash codes. However, these methods often overlook the fact that the similarity between data points in the continuous feature space may not be preserved in the discrete hash code space, due to the limited similarity range of hash codes. The similarity range is bounded by the code length and can lead to a problem known as similarity collapse. That is, the positive and negative pairs of data points become less distinguishable from each other in the hash space. To alleviate this problem, in this paper a novel Similarity Distribution Calibration (SDC) method is introduced. SDC aligns the hash code similarity distribution towards a calibration distribution (e.g., beta distribution) with sufficient spread across the entire similarity range, thus alleviating the similarity collapse problem. Extensive experiments show that our SDC outperforms significantly the state-of-the-art alternatives on coarse category-level and instance-level image retrieval. Code is available at https://github.com/kamwoh/sdc.

Given an algorithmic predictor that is accurate on some source population consisting of strategic human decision subjects, will it remain accurate if the population respond to it? In our setting, an agent or a user corresponds to a sample (X,Y) drawn from a distribution D and will face a model h and its classification result h(X). Agents can modify X to adapt to h, which will incur a distribution shift on (X,Y). Our formulation is motivated by applications where the deployed machine learning models are subjected to human agents, and will ultimately face responsive and interactive data distributions. We formalize the discussions of the transferability of a model by studying how the performance of the model trained on the available source distribution (data) would translate to the performance on its induced domain. We provide both upper bounds for the performance gap due to the induced domain shift, as well as lower bounds for the trade-offs that a classifier has to suffer on either the source training distribution or the induced target distribution. We provide further instantiated analysis for two popular domain adaptation settings, including covariate shift and target shift.

We propose a method for adapting neural networks to distribution shifts at test-time. In contrast to training-time robustness mechanisms that attempt to anticipate and counter the shift, we create a closed-loop system and make use of a test-time feedback signal to adapt a network on the fly. We show that this loop can be effectively implemented using a learning-based function, which realizes an amortized optimizer for the network. This leads to an adaptation method, named Rapid Network Adaptation (RNA), that is notably more flexible and orders of magnitude faster than the baselines. Through a broad set of experiments using various adaptation signals and target tasks, we study the efficiency and flexibility of this method. We perform the evaluations using various datasets (Taskonomy, Replica, ScanNet, Hypersim, COCO, ImageNet), tasks (depth, optical flow, semantic segmentation, classification), and distribution shifts (Cross-datasets, 2D and 3D Common Corruptions) with promising results. We end with a discussion on general formulations for handling distribution shifts and our observations from comparing with similar approaches from other domains.

We introduce a boosting algorithm to pre-process data for fairness. Starting from an initial fair but inaccurate distribution, our approach shifts towards better data fitting while still ensuring a minimal fairness guarantee. To do so, it learns the sufficient statistics of an exponential family with boosting-compliant convergence. Importantly, we are able to theoretically prove that the learned distribution will have a representation rate and statistical rate data fairness guarantee. Unlike recent optimization based pre-processing methods, our approach can be easily adapted for continuous domain features. Furthermore, when the weak learners are specified to be decision trees, the sufficient statistics of the learned distribution can be examined to provide clues on sources of (un)fairness. Empirical results are present to display the quality of result on real-world data.

Language models (LMs) are increasingly used as simulacra for people, yet their ability to match the distribution of views of a specific demographic group and be distributionally aligned remains uncertain. This notion of distributional alignment is complex, as there is significant variation in the types of attributes that are simulated. Prior works have underexplored the role of three critical variables -- the question domain, steering method, and distribution expression method -- which motivates our contribution of a benchmark explicitly addressing these dimensions. We construct a dataset expanding beyond political values, create human baselines for this task, and evaluate the extent to which an LM can align with a particular group's opinion distribution to inform design choices of such simulation systems. Our analysis reveals open problems regarding if, and how, LMs can be used to simulate humans, and that LLMs can more accurately describe the opinion distribution than simulate such distributions.

Diffusion models achieve state-of-the-art performance in various generation tasks. However, their theoretical foundations fall far behind. This paper studies score approximation, estimation, and distribution recovery of diffusion models, when data are supported on an unknown low-dimensional linear subspace. Our result provides sample complexity bounds for distribution estimation using diffusion models. We show that with a properly chosen neural network architecture, the score function can be both accurately approximated and efficiently estimated. Furthermore, the generated distribution based on the estimated score function captures the data geometric structures and converges to a close vicinity of the data distribution. The convergence rate depends on the subspace dimension, indicating that diffusion models can circumvent the curse of data ambient dimensionality.

Data selection is crucial for optimizing language model (LM) performance on specific tasks, yet most existing methods fail to effectively consider the target task distribution. Current approaches either ignore task-specific requirements entirely or rely on approximations that fail to capture the nuanced patterns needed for tasks like Autoformalization or code generation. Methods that do consider the target distribution often rely on simplistic, sometimes noisy, representations, like hashed n-gram features, which can lead to collisions and introduce noise. We introduce ZIP-FIT, a data selection framework that uses gzip compression to directly measure alignment between potential training data and the target task distribution. In extensive evaluations on Autoformalization and Python code generation, ZIP-FIT significantly outperforms leading baselines like DSIR and D4. Models trained on ZIP-FIT-selected data achieve their lowest cross-entropy loss up to 85.1\% faster than baselines, demonstrating that better task alignment leads to more efficient learning. In addition, ZIP-FIT performs selection up to 65.8\% faster than DSIR and two orders of magnitude faster than D4. Notably, ZIP-FIT shows that smaller, well-aligned datasets often outperform larger but less targeted ones, demonstrating that a small amount of higher quality data is superior to a large amount of lower quality data. Our results imply that task-aware data selection is crucial for efficient domain adaptation, and that compression offers a principled way to measure task alignment. By showing that targeted data selection can dramatically improve task-specific performance, our work provides new insights into the relationship between data quality, task alignment, and model learning efficiency.

We introduce a flexible framework that produces high-quality almost-exact matches for causal inference. Most prior work in matching uses ad-hoc distance metrics, often leading to poor quality matches, particularly when there are irrelevant covariates. In this work, we learn an interpretable distance metric for matching, which leads to substantially higher quality matches. The learned distance metric stretches the covariate space according to each covariate's contribution to outcome prediction: this stretching means that mismatches on important covariates carry a larger penalty than mismatches on irrelevant covariates. Our ability to learn flexible distance metrics leads to matches that are interpretable and useful for the estimation of conditional average treatment effects.

Given a set of K probability densities, we consider the multimarginal generative modeling problem of learning a joint distribution that recovers these densities as marginals. The structure of this joint distribution should identify multi-way correspondences among the prescribed marginals. We formalize an approach to this task within a generalization of the stochastic interpolant framework, leading to efficient learning algorithms built upon dynamical transport of measure. Our generative models are defined by velocity and score fields that can be characterized as the minimizers of simple quadratic objectives, and they are defined on a simplex that generalizes the time variable in the usual dynamical transport framework. The resulting transport on the simplex is influenced by all marginals, and we show that multi-way correspondences can be extracted. The identification of such correspondences has applications to style transfer, algorithmic fairness, and data decorruption. In addition, the multimarginal perspective enables an efficient algorithm for reducing the dynamical transport cost in the ordinary two-marginal setting. We demonstrate these capacities with several numerical examples.

Distribution shifts -- where the training distribution differs from the test distribution -- can substantially degrade the accuracy of machine learning (ML) systems deployed in the wild. Despite their ubiquity in the real-world deployments, these distribution shifts are under-represented in the datasets widely used in the ML community today. To address this gap, we present WILDS, a curated benchmark of 10 datasets reflecting a diverse range of distribution shifts that naturally arise in real-world applications, such as shifts across hospitals for tumor identification; across camera traps for wildlife monitoring; and across time and location in satellite imaging and poverty mapping. On each dataset, we show that standard training yields substantially lower out-of-distribution than in-distribution performance. This gap remains even with models trained by existing methods for tackling distribution shifts, underscoring the need for new methods for training models that are more robust to the types of distribution shifts that arise in practice. To facilitate method development, we provide an open-source package that automates dataset loading, contains default model architectures and hyperparameters, and standardizes evaluations. Code and leaderboards are available at https://wilds.stanford.edu.

Learning compatible representations enables the interchangeable use of semantic features as models are updated over time. This is particularly relevant in search and retrieval systems where it is crucial to avoid reprocessing of the gallery images with the updated model. While recent research has shown promising empirical evidence, there is still a lack of comprehensive theoretical understanding about learning compatible representations. In this paper, we demonstrate that the stationary representations learned by the d-Simplex fixed classifier optimally approximate compatibility representation according to the two inequality constraints of its formal definition. This not only establishes a solid foundation for future works in this line of research but also presents implications that can be exploited in practical learning scenarios. An exemplary application is the now-standard practice of downloading and fine-tuning new pre-trained models. Specifically, we show the strengths and critical issues of stationary representations in the case in which a model undergoing sequential fine-tuning is asynchronously replaced by downloading a better-performing model pre-trained elsewhere. Such a representation enables seamless delivery of retrieval service (i.e., no reprocessing of gallery images) and offers improved performance without operational disruptions during model replacement. Code available at: https://github.com/miccunifi/iamcl2r.

Scholars studying organizations often work with multiple datasets lacking shared unique identifiers or covariates. In such situations, researchers may turn to approximate string matching methods to combine datasets. String matching, although useful, faces fundamental challenges. Even when two strings appear similar to humans, fuzzy matching often does not work because it fails to adapt to the informativeness of the character combinations presented. Worse, many entities have multiple names that are dissimilar (e.g., "Fannie Mae" and "Federal National Mortgage Association"), a case where string matching has little hope of succeeding. This paper introduces data from a prominent employment-related networking site (LinkedIn) as a tool to address these problems. We propose interconnected approaches to leveraging the massive amount of information from LinkedIn regarding organizational name-to-name links. The first approach builds a machine learning model for predicting matches from character strings, treating the trillions of user-contributed organizational name pairs as a training corpus: this approach constructs a string matching metric that explicitly maximizes match probabilities. A second approach identifies relationships between organization names using network representations of the LinkedIn data. A third approach combines the first and second. We document substantial improvements over fuzzy matching in applications, making all methods accessible in open-source software ("LinkOrgs").

Machine learning models frequently experience performance drops under distribution shifts. The underlying cause of such shifts may be multiple simultaneous factors such as changes in data quality, differences in specific covariate distributions, or changes in the relationship between label and features. When a model does fail during deployment, attributing performance change to these factors is critical for the model developer to identify the root cause and take mitigating actions. In this work, we introduce the problem of attributing performance differences between environments to distribution shifts in the underlying data generating mechanisms. We formulate the problem as a cooperative game where the players are distributions. We define the value of a set of distributions to be the change in model performance when only this set of distributions has changed between environments, and derive an importance weighting method for computing the value of an arbitrary set of distributions. The contribution of each distribution to the total performance change is then quantified as its Shapley value. We demonstrate the correctness and utility of our method on synthetic, semi-synthetic, and real-world case studies, showing its effectiveness in attributing performance changes to a wide range of distribution shifts.

In contrast to classical reinforcement learning, distributional reinforcement learning algorithms aim to learn the distribution of returns rather than their expected value. Since the nature of the return distribution is generally unknown a priori or arbitrarily complex, a common approach finds approximations within a set of representable, parametric distributions. Typically, this involves a projection of the unconstrained distribution onto the set of simplified distributions. We argue that this projection step entails a strong inductive bias when coupled with neural networks and gradient descent, thereby profoundly impacting the generalization behavior of learned models. In order to facilitate reliable uncertainty estimation through diversity, this work studies the combination of several different projections and representations in a distributional ensemble. We establish theoretical properties of such projection ensembles and derive an algorithm that uses ensemble disagreement, measured by the average 1-Wasserstein distance, as a bonus for deep exploration. We evaluate our algorithm on the behavior suite benchmark and find that diverse projection ensembles lead to significant performance improvements over existing methods on a wide variety of tasks with the most pronounced gains in directed exploration problems.

A diffusion model learns to predict a vector field of gradients. We propose to apply chain rule on the learned gradients, and back-propagate the score of a diffusion model through the Jacobian of a differentiable renderer, which we instantiate to be a voxel radiance field. This setup aggregates 2D scores at multiple camera viewpoints into a 3D score, and repurposes a pretrained 2D model for 3D data generation. We identify a technical challenge of distribution mismatch that arises in this application, and propose a novel estimation mechanism to resolve it. We run our algorithm on several off-the-shelf diffusion image generative models, including the recently released Stable Diffusion trained on the large-scale LAION dataset.

This paper concerns the problem of aligning samples from large language models to human preferences using best-of-n sampling, where we draw n samples, rank them, and return the best one. We consider two fundamental problems. First: what is the relationship between best-of-n and approaches to alignment that train LLMs to output samples with a high expected reward (e.g., RLHF or DPO)? To answer this, we embed both the best-of-n distribution and the sampling distributions learned by alignment procedures in a common class of tiltings of the base LLM distribution. We then show that, within this class, best-of-n is essentially optimal in terms of the trade-off between win-rate against the base model vs KL distance from the base model. That is, best-of-n is the best choice of alignment distribution if the goal is to maximize win rate. However, best-of-n requires drawing n samples for each inference, a substantial cost. To avoid this, the second problem we consider is how to fine-tune a LLM to mimic the best-of-n sampling distribution. We derive BoNBoN Alignment to achieve this by exploiting the special structure of the best-of-n distribution. Experiments show that BoNBoN alignment yields substantial improvements in producing a model that is preferred to the base policy while minimally affecting off-target aspects.

We develop a method to generate predictive regions that cover a multivariate response variable with a user-specified probability. Our work is composed of two components. First, we use a deep generative model to learn a representation of the response that has a unimodal distribution. Existing multiple-output quantile regression approaches are effective in such cases, so we apply them on the learned representation, and then transform the solution to the original space of the response. This process results in a flexible and informative region that can have an arbitrary shape, a property that existing methods lack. Second, we propose an extension of conformal prediction to the multivariate response setting that modifies any method to return sets with a pre-specified coverage level. The desired coverage is theoretically guaranteed in the finite-sample case for any distribution. Experiments conducted on both real and synthetic data show that our method constructs regions that are significantly smaller compared to existing techniques.

Diffusion models are a class of probabilistic generative models that have been widely used as a prior for image processing tasks like text conditional generation and inpainting. We demonstrate that these models can be adapted to make predictions and provide uncertainty quantification for chaotic dynamical systems. In these applications, diffusion models can implicitly represent knowledge about outliers and extreme events; however, querying that knowledge through conditional sampling or measuring probabilities is surprisingly difficult. Existing methods for conditional sampling at inference time seek mainly to enforce the constraints, which is insufficient to match the statistics of the distribution or compute the probability of the chosen events. To achieve these ends, optimally one would use the conditional score function, but its computation is typically intractable. In this work, we develop a probabilistic approximation scheme for the conditional score function which provably converges to the true distribution as the noise level decreases. With this scheme we are able to sample conditionally on nonlinear userdefined events at inference time, and matches data statistics even when sampling from the tails of the distribution.

Transfer learning with a small amount of target data is an effective and common approach to adapting a pre-trained model to distribution shifts. In some situations, target data labels may be expensive to obtain, so we may only have access to a limited number of target data points. To make the most of a very small target dataset, we propose a lightweight, sample-efficient approach that learns a diverse set of features and adapts to a target distribution by interpolating these features. Our approach, Project and Probe (Pro^2), first learns a linear projection that maps a pre-trained embedding onto orthogonal directions while being predictive of labels in the source dataset. The goal of this step is to learn a variety of predictive features, so that at least some of them remain useful after distribution shift. Pro^2 then learns a linear classifier on top of these projected features using a small target dataset. Theoretically, we find that Pro^2 results in more sample-efficient generalization by inducing a favorable bias-variance tradeoff. Our experiments on four datasets, with multiple distribution shift settings for each, show that Pro^2 improves performance by 5-15% when given limited target data compared to prior methods such as standard linear probing.

With the growing utilization of large language models (LLMs) across domains, alignment towards human preferences has become one of the most critical aspects of training models. At the forefront of state-of-the-art human alignment methods are preference optimization methods (*PO). However, prior research has often concentrated on identifying the best-performing method, typically involving a grid search over hyperparameters, which can be impractical for general practitioners. In this paper, we aim to identify the algorithm that, while being performant, is simultaneously more robust to varying hyperparameters, thereby increasing the likelihood of achieving better results. We focus on a realistic out-of-distribution (OOD) scenario that mirrors real-world applications of human alignment, offering practical insights into the strengths and weaknesses of these methods. Furthermore, to better understand the shortcomings of generations from the different methods, we analyze the model generations through the lens of KL divergence of the SFT model and the response length statistics. Our analysis reveals that the widely adopted DPO method consistently produces lengthy responses of inferior quality that are very close to the SFT responses. Motivated by these findings, we propose an embarrassingly simple extension to the DPO algorithm, LN-DPO, resulting in more concise responses without sacrificing quality compared to the policy obtained by vanilla DPO.

We study the task of agnostically learning halfspaces under the Gaussian distribution. Specifically, given labeled examples (x,y) from an unknown distribution on R^n times { pm 1}, whose marginal distribution on x is the standard Gaussian and the labels y can be arbitrary, the goal is to output a hypothesis with 0-1 loss OPT+epsilon, where OPT is the 0-1 loss of the best-fitting halfspace. We prove a near-optimal computational hardness result for this task, under the widely believed sub-exponential time hardness of the Learning with Errors (LWE) problem. Prior hardness results are either qualitatively suboptimal or apply to restricted families of algorithms. Our techniques extend to yield near-optimal lower bounds for related problems, including ReLU regression.

We investigate statistical properties of a likelihood approach to nonparametric estimation of a singular distribution using deep generative models. More specifically, a deep generative model is used to model high-dimensional data that are assumed to concentrate around some low-dimensional structure. Estimating the distribution supported on this low-dimensional structure, such as a low-dimensional manifold, is challenging due to its singularity with respect to the Lebesgue measure in the ambient space. In the considered model, a usual likelihood approach can fail to estimate the target distribution consistently due to the singularity. We prove that a novel and effective solution exists by perturbing the data with an instance noise, which leads to consistent estimation of the underlying distribution with desirable convergence rates. We also characterize the class of distributions that can be efficiently estimated via deep generative models. This class is sufficiently general to contain various structured distributions such as product distributions, classically smooth distributions and distributions supported on a low-dimensional manifold. Our analysis provides some insights on how deep generative models can avoid the curse of dimensionality for nonparametric distribution estimation. We conduct a thorough simulation study and real data analysis to empirically demonstrate that the proposed data perturbation technique improves the estimation performance significantly.

As black-box models increasingly power high-stakes applications, a variety of data-driven explanation methods have been introduced. Meanwhile, machine learning models are constantly challenged by distributional shifts. A question naturally arises: Are data-driven explanations robust against out-of-distribution data? Our empirical results show that even though predict correctly, the model might still yield unreliable explanations under distributional shifts. How to develop robust explanations against out-of-distribution data? To address this problem, we propose an end-to-end model-agnostic learning framework Distributionally Robust Explanations (DRE). The key idea is, inspired by self-supervised learning, to fully utilizes the inter-distribution information to provide supervisory signals for the learning of explanations without human annotation. Can robust explanations benefit the model's generalization capability? We conduct extensive experiments on a wide range of tasks and data types, including classification and regression on image and scientific tabular data. Our results demonstrate that the proposed method significantly improves the model's performance in terms of explanation and prediction robustness against distributional shifts.

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.

We study the problem of estimating the distribution of the return of a policy using an offline dataset that is not generated from the policy, i.e., distributional offline policy evaluation (OPE). We propose an algorithm called Fitted Likelihood Estimation (FLE), which conducts a sequence of Maximum Likelihood Estimation (MLE) and has the flexibility of integrating any state-of-the-art probabilistic generative models as long as it can be trained via MLE. FLE can be used for both finite-horizon and infinite-horizon discounted settings where rewards can be multi-dimensional vectors. Our theoretical results show that for both finite-horizon and infinite-horizon discounted settings, FLE can learn distributions that are close to the ground truth under total variation distance and Wasserstein distance, respectively. Our theoretical results hold under the conditions that the offline data covers the test policy's traces and that the supervised learning MLE procedures succeed. Experimentally, we demonstrate the performance of FLE with two generative models, Gaussian mixture models and diffusion models. For the multi-dimensional reward setting, FLE with diffusion models is capable of estimating the complicated distribution of the return of a test policy.

With significant advancements in diffusion models, addressing the potential risks of dataset bias becomes increasingly important. Since generated outputs directly suffer from dataset bias, mitigating latent bias becomes a key factor in improving sample quality and proportion. This paper proposes time-dependent importance reweighting to mitigate the bias for the diffusion models. We demonstrate that the time-dependent density ratio becomes more precise than previous approaches, thereby minimizing error propagation in generative learning. While directly applying it to score-matching is intractable, we discover that using the time-dependent density ratio both for reweighting and score correction can lead to a tractable form of the objective function to regenerate the unbiased data density. Furthermore, we theoretically establish a connection with traditional score-matching, and we demonstrate its convergence to an unbiased distribution. The experimental evidence supports the usefulness of the proposed method, which outperforms baselines including time-independent importance reweighting on CIFAR-10, CIFAR-100, FFHQ, and CelebA with various bias settings. Our code is available at https://github.com/alsdudrla10/TIW-DSM.

We propose to extract meaning representations from autoregressive language models by considering the distribution of all possible trajectories extending an input text. This strategy is prompt-free, does not require fine-tuning, and is applicable to any pre-trained autoregressive model. Moreover, unlike vector-based representations, distribution-based representations can also model asymmetric relations (e.g., direction of logical entailment, hypernym/hyponym relations) by using algebraic operations between likelihood functions. These ideas are grounded in distributional perspectives on semantics and are connected to standard constructions in automata theory, but to our knowledge they have not been applied to modern language models. We empirically show that the representations obtained from large models align well with human annotations, outperform other zero-shot and prompt-free methods on semantic similarity tasks, and can be used to solve more complex entailment and containment tasks that standard embeddings cannot handle. Finally, we extend our method to represent data from different modalities (e.g., image and text) using multimodal autoregressive models. Our code is available at: https://github.com/tianyu139/meaning-as-trajectories

A distribution shift can have fundamental consequences such as signaling a change in the operating environment or significantly reducing the accuracy of downstream models. Thus, understanding distribution shifts is critical for examining and hopefully mitigating the effect of such a shift. Most prior work focuses on merely detecting if a shift has occurred and assumes any detected shift can be understood and handled appropriately by a human operator. We hope to aid in these manual mitigation tasks by explaining the distribution shift using interpretable transportation maps from the original distribution to the shifted one. We derive our interpretable mappings from a relaxation of optimal transport, where the candidate mappings are restricted to a set of interpretable mappings. We then inspect multiple quintessential use-cases of distribution shift in real-world tabular, text, and image datasets to showcase how our explanatory mappings provide a better balance between detail and interpretability than baseline explanations by both visual inspection and our PercentExplained metric.

We propose a novel framework for incorporating unlabeled data into semi-supervised classification problems, where scenarios involving the minimization of either i) adversarially robust or ii) non-robust loss functions have been considered. Notably, we allow the unlabeled samples to deviate slightly (in total variation sense) from the in-domain distribution. The core idea behind our framework is to combine Distributionally Robust Optimization (DRO) with self-supervised training. As a result, we also leverage efficient polynomial-time algorithms for the training stage. From a theoretical standpoint, we apply our framework on the classification problem of a mixture of two Gaussians in R^d, where in addition to the m independent and labeled samples from the true distribution, a set of n (usually with ngg m) out of domain and unlabeled samples are given as well. Using only the labeled data, it is known that the generalization error can be bounded by proptoleft(d/mright)^{1/2}. However, using our method on both isotropic and non-isotropic Gaussian mixture models, one can derive a new set of analytically explicit and non-asymptotic bounds which show substantial improvement on the generalization error compared to ERM. Our results underscore two significant insights: 1) out-of-domain samples, even when unlabeled, can be harnessed to narrow the generalization gap, provided that the true data distribution adheres to a form of the ``cluster assumption", and 2) the semi-supervised learning paradigm can be regarded as a special case of our framework when there are no distributional shifts. We validate our claims through experiments conducted on a variety of synthetic and real-world datasets.

Dense retrieval models use bi-encoder network architectures for learning query and document representations. These representations are often in the form of a vector representation and their similarities are often computed using the dot product function. In this paper, we propose a new representation learning framework for dense retrieval. Instead of learning a vector for each query and document, our framework learns a multivariate distribution and uses negative multivariate KL divergence to compute the similarity between distributions. For simplicity and efficiency reasons, we assume that the distributions are multivariate normals and then train large language models to produce mean and variance vectors for these distributions. We provide a theoretical foundation for the proposed framework and show that it can be seamlessly integrated into the existing approximate nearest neighbor algorithms to perform retrieval efficiently. We conduct an extensive suite of experiments on a wide range of datasets, and demonstrate significant improvements compared to competitive dense retrieval models.

Learned sparse text embeddings have gained popularity due to their effectiveness in top-k retrieval and inherent interpretability. Their distributional idiosyncrasies, however, have long hindered their use in real-world retrieval systems. That changed with the recent development of approximate algorithms that leverage the distributional properties of sparse embeddings to speed up retrieval. Nonetheless, in much of the existing literature, evaluation has been limited to datasets with only a few million documents such as MSMARCO. It remains unclear how these systems behave on much larger datasets and what challenges lurk in larger scales. To bridge that gap, we investigate the behavior of state-of-the-art retrieval algorithms on massive datasets. We compare and contrast the recently-proposed Seismic and graph-based solutions adapted from dense retrieval. We extensively evaluate Splade embeddings of 138M passages from MsMarco-v2 and report indexing time and other efficiency and effectiveness metrics.

Categorical distributions are ubiquitous in machine learning, e.g., in classification, language models, and recommendation systems. However, when the number of possible outcomes is very large, using categorical distributions becomes computationally expensive, as the complexity scales linearly with the number of outcomes. To address this problem, we propose augment and reduce (A&R), a method to alleviate the computational complexity. A&R uses two ideas: latent variable augmentation and stochastic variational inference. It maximizes a lower bound on the marginal likelihood of the data. Unlike existing methods which are specific to softmax, A&R is more general and is amenable to other categorical models, such as multinomial probit. On several large-scale classification problems, we show that A&R provides a tighter bound on the marginal likelihood and has better predictive performance than existing approaches.

Unsupervised domain translation (UDT) aims to find functions that convert samples from one domain (e.g., sketches) to another domain (e.g., photos) without changing the high-level semantic meaning (also referred to as ``content''). The translation functions are often sought by probability distribution matching of the transformed source domain and target domain. CycleGAN stands as arguably the most representative approach among this line of work. However, it was noticed in the literature that CycleGAN and variants could fail to identify the desired translation functions and produce content-misaligned translations. This limitation arises due to the presence of multiple translation functions -- referred to as ``measure-preserving automorphism" (MPA) -- in the solution space of the learning criteria. Despite awareness of such identifiability issues, solutions have remained elusive. This study delves into the core identifiability inquiry and introduces an MPA elimination theory. Our analysis shows that MPA is unlikely to exist, if multiple pairs of diverse cross-domain conditional distributions are matched by the learning function. Our theory leads to a UDT learner using distribution matching over auxiliary variable-induced subsets of the domains -- other than over the entire data domains as in the classical approaches. The proposed framework is the first to rigorously establish translation identifiability under reasonable UDT settings, to our best knowledge. Experiments corroborate with our theoretical claims.

We consider a combinatorial multi-armed bandit problem for maximum value reward function under maximum value and index feedback. This is a new feedback structure that lies in between commonly studied semi-bandit and full-bandit feedback structures. We propose an algorithm and provide a regret bound for problem instances with stochastic arm outcomes according to arbitrary distributions with finite supports. The regret analysis rests on considering an extended set of arms, associated with values and probabilities of arm outcomes, and applying a smoothness condition. Our algorithm achieves a O((k/Delta)log(T)) distribution-dependent and a O(T) distribution-independent regret where k is the number of arms selected in each round, Delta is a distribution-dependent reward gap and T is the horizon time. Perhaps surprisingly, the regret bound is comparable to previously-known bound under more informative semi-bandit feedback. We demonstrate the effectiveness of our algorithm through experimental results.

A key challenge of modern machine learning systems is to achieve Out-of-Distribution (OOD) generalization -- generalizing to target data whose distribution differs from that of source data. Despite its significant importance, the fundamental question of ``what are the most effective algorithms for OOD generalization'' remains open even under the standard setting of covariate shift. This paper addresses this fundamental question by proving that, surprisingly, classical Maximum Likelihood Estimation (MLE) purely using source data (without any modification) achieves the minimax optimality for covariate shift under the well-specified setting. That is, no algorithm performs better than MLE in this setting (up to a constant factor), justifying MLE is all you need. Our result holds for a very rich class of parametric models, and does not require any boundedness condition on the density ratio. We illustrate the wide applicability of our framework by instantiating it to three concrete examples -- linear regression, logistic regression, and phase retrieval. This paper further complement the study by proving that, under the misspecified setting, MLE is no longer the optimal choice, whereas Maximum Weighted Likelihood Estimator (MWLE) emerges as minimax optimal in certain scenarios.

We study the problem of multi-task learning under user-level differential privacy, in which n users contribute data to m tasks, each involving a subset of users. One important aspect of the problem, that can significantly impact quality, is the distribution skew among tasks. Certain tasks may have much fewer data samples than others, making them more susceptible to the noise added for privacy. It is natural to ask whether algorithms can adapt to this skew to improve the overall utility. We give a systematic analysis of the problem, by studying how to optimally allocate a user's privacy budget among tasks. We propose a generic algorithm, based on an adaptive reweighting of the empirical loss, and show that when there is task distribution skew, this gives a quantifiable improvement of excess empirical risk. Experimental studies on recommendation problems that exhibit a long tail of small tasks, demonstrate that our methods significantly improve utility, achieving the state of the art on two standard benchmarks.

We present InterHandGen, a novel framework that learns the generative prior of two-hand interaction. Sampling from our model yields plausible and diverse two-hand shapes in close interaction with or without an object. Our prior can be incorporated into any optimization or learning methods to reduce ambiguity in an ill-posed setup. Our key observation is that directly modeling the joint distribution of multiple instances imposes high learning complexity due to its combinatorial nature. Thus, we propose to decompose the modeling of joint distribution into the modeling of factored unconditional and conditional single instance distribution. In particular, we introduce a diffusion model that learns the single-hand distribution unconditional and conditional to another hand via conditioning dropout. For sampling, we combine anti-penetration and classifier-free guidance to enable plausible generation. Furthermore, we establish the rigorous evaluation protocol of two-hand synthesis, where our method significantly outperforms baseline generative models in terms of plausibility and diversity. We also demonstrate that our diffusion prior can boost the performance of two-hand reconstruction from monocular in-the-wild images, achieving new state-of-the-art accuracy.

A growing trend for value-based reinforcement learning (RL) algorithms is to capture more information than scalar value functions in the value network. One of the most well-known methods in this branch is distributional RL, which models return distribution instead of scalar value. In another line of work, hybrid reward architectures (HRA) in RL have studied to model source-specific value functions for each source of reward, which is also shown to be beneficial in performance. To fully inherit the benefits of distributional RL and hybrid reward architectures, we introduce Multi-Dimensional Distributional DQN (MD3QN), which extends distributional RL to model the joint return distribution from multiple reward sources. As a by-product of joint distribution modeling, MD3QN can capture not only the randomness in returns for each source of reward, but also the rich reward correlation between the randomness of different sources. We prove the convergence for the joint distributional Bellman operator and build our empirical algorithm by minimizing the Maximum Mean Discrepancy between joint return distribution and its Bellman target. In experiments, our method accurately models the joint return distribution in environments with richly correlated reward functions, and outperforms previous RL methods utilizing multi-dimensional reward functions in the control setting.

Sampling from diffusion models involves a slow iterative process that hinders their practical deployment, especially for interactive applications. To accelerate generation speed, recent approaches distill a multi-step diffusion model into a single-step student generator via variational score distillation, which matches the distribution of samples generated by the student to the teacher's distribution. However, these approaches use the reverse Kullback-Leibler (KL) divergence for distribution matching which is known to be mode seeking. In this paper, we generalize the distribution matching approach using a novel f-divergence minimization framework, termed f-distill, that covers different divergences with different trade-offs in terms of mode coverage and training variance. We derive the gradient of the f-divergence between the teacher and student distributions and show that it is expressed as the product of their score differences and a weighting function determined by their density ratio. This weighting function naturally emphasizes samples with higher density in the teacher distribution, when using a less mode-seeking divergence. We observe that the popular variational score distillation approach using the reverse-KL divergence is a special case within our framework. Empirically, we demonstrate that alternative f-divergences, such as forward-KL and Jensen-Shannon divergences, outperform the current best variational score distillation methods across image generation tasks. In particular, when using Jensen-Shannon divergence, f-distill achieves current state-of-the-art one-step generation performance on ImageNet64 and zero-shot text-to-image generation on MS-COCO. Project page: https://research.nvidia.com/labs/genair/f-distill

Robustness to natural distribution shifts has seen remarkable progress thanks to recent pre-training strategies combined with better fine-tuning methods. However, such fine-tuning assumes access to large amounts of labelled data, and the extent to which the observations hold when the amount of training data is not as high remains unknown. We address this gap by performing the first in-depth study of robustness to various natural distribution shifts in different low-shot regimes: spanning datasets, architectures, pre-trained initializations, and state-of-the-art robustness interventions. Most importantly, we find that there is no single model of choice that is often more robust than others, and existing interventions can fail to improve robustness on some datasets even if they do so in the full-shot regime. We hope that our work will motivate the community to focus on this problem of practical importance.

Machine learning systems typically assume that the distributions of training and test sets match closely. However, a critical requirement of such systems in the real world is their ability to generalize to unseen domains. Here, we propose an inter-domain gradient matching objective that targets domain generalization by maximizing the inner product between gradients from different domains. Since direct optimization of the gradient inner product can be computationally prohibitive -- requires computation of second-order derivatives -- we derive a simpler first-order algorithm named Fish that approximates its optimization. We demonstrate the efficacy of Fish on 6 datasets from the Wilds benchmark, which captures distribution shift across a diverse range of modalities. Our method produces competitive results on these datasets and surpasses all baselines on 4 of them. We perform experiments on both the Wilds benchmark, which captures distribution shift in the real world, as well as datasets in DomainBed benchmark that focuses more on synthetic-to-real transfer. Our method produces competitive results on both benchmarks, demonstrating its effectiveness across a wide range of domain generalization tasks.

Aligning Large Language Models (LLMs) to human preferences through preference optimization has been crucial but labor-intensive, necessitating for each prompt a comparison of both a chosen and a rejected text completion by evaluators. Recently, Kahneman-Tversky Optimization (KTO) has demonstrated that LLMs can be aligned using merely binary "thumbs-up" or "thumbs-down" signals on each prompt-completion pair. In this paper, we present theoretical foundations to explain the successful alignment achieved through these binary signals. Our analysis uncovers a new perspective: optimizing a binary classifier, whose logit is a reward, implicitly induces minimizing the Direct Preference Optimization (DPO) loss. In the process of this discovery, we identified two techniques for effective alignment: reward shift and underlying distribution matching. Consequently, we propose a new algorithm, Binary Classifier Optimization, that integrates the techniques. We validate our methodology in two settings: first, on a paired preference dataset, where our method performs on par with DPO and KTO; and second, on binary signal datasets simulating real-world conditions with divergent underlying distributions between thumbs-up and thumbs-down data. Our model consistently demonstrates effective and robust alignment across two base LLMs and three different binary signal datasets, showcasing the strength of our approach to learning from binary feedback.

In the stochastic multi-armed bandit problem, a randomized probability matching policy called Thompson sampling (TS) has shown excellent performance in various reward models. In addition to the empirical performance, TS has been shown to achieve asymptotic problem-dependent lower bounds in several models. However, its optimality has been mainly addressed under light-tailed or one-parameter models that belong to exponential families. In this paper, we consider the optimality of TS for the Pareto model that has a heavy tail and is parameterized by two unknown parameters. Specifically, we discuss the optimality of TS with probability matching priors that include the Jeffreys prior and the reference priors. We first prove that TS with certain probability matching priors can achieve the optimal regret bound. Then, we show the suboptimality of TS with other priors, including the Jeffreys and the reference priors. Nevertheless, we find that TS with the Jeffreys and reference priors can achieve the asymptotic lower bound if one uses a truncation procedure. These results suggest carefully choosing noninformative priors to avoid suboptimality and show the effectiveness of truncation procedures in TS-based policies.

Learning quickly from very few labeled samples is a fundamental attribute that separates machines and humans in the era of deep representation learning. Unsupervised few-shot learning (U-FSL) aspires to bridge this gap by discarding the reliance on annotations at training time. Intrigued by the success of contrastive learning approaches in the realm of U-FSL, we structurally approach their shortcomings in both pretraining and downstream inference stages. We propose a novel Dynamic Clustered mEmory (DyCE) module to promote a highly separable latent representation space for enhancing positive sampling at the pretraining phase and infusing implicit class-level insights into unsupervised contrastive learning. We then tackle the, somehow overlooked yet critical, issue of sample bias at the few-shot inference stage. We propose an iterative Optimal Transport-based distribution Alignment (OpTA) strategy and demonstrate that it efficiently addresses the problem, especially in low-shot scenarios where FSL approaches suffer the most from sample bias. We later on discuss that DyCE and OpTA are two intertwined pieces of a novel end-to-end approach (we coin as BECLR), constructively magnifying each other's impact. We then present a suite of extensive quantitative and qualitative experimentation to corroborate that BECLR sets a new state-of-the-art across ALL existing U-FSL benchmarks (to the best of our knowledge), and significantly outperforms the best of the current baselines (codebase available at: https://github.com/stypoumic/BECLR).

The theories of offline and online reinforcement learning, despite having evolved in parallel, have begun to show signs of the possibility for a unification, with algorithms and analysis techniques for one setting often having natural counterparts in the other. However, the notion of density ratio modeling, an emerging paradigm in offline RL, has been largely absent from online RL, perhaps for good reason: the very existence and boundedness of density ratios relies on access to an exploratory dataset with good coverage, but the core challenge in online RL is to collect such a dataset without having one to start. In this work we show -- perhaps surprisingly -- that density ratio-based algorithms have online counterparts. Assuming only the existence of an exploratory distribution with good coverage, a structural condition known as coverability (Xie et al., 2023), we give a new algorithm (GLOW) that uses density ratio realizability and value function realizability to perform sample-efficient online exploration. GLOW addresses unbounded density ratios via careful use of truncation, and combines this with optimism to guide exploration. GLOW is computationally inefficient; we complement it with a more efficient counterpart, HyGLOW, for the Hybrid RL setting (Song et al., 2022) wherein online RL is augmented with additional offline data. HyGLOW is derived as a special case of a more general meta-algorithm that provides a provable black-box reduction from hybrid RL to offline RL, which may be of independent interest.

In this paper we argue for the fundamental importance of the value distribution: the distribution of the random return received by a reinforcement learning agent. This is in contrast to the common approach to reinforcement learning which models the expectation of this return, or value. Although there is an established body of literature studying the value distribution, thus far it has always been used for a specific purpose such as implementing risk-aware behaviour. We begin with theoretical results in both the policy evaluation and control settings, exposing a significant distributional instability in the latter. We then use the distributional perspective to design a new algorithm which applies Bellman's equation to the learning of approximate value distributions. We evaluate our algorithm using the suite of games from the Arcade Learning Environment. We obtain both state-of-the-art results and anecdotal evidence demonstrating the importance of the value distribution in approximate reinforcement learning. Finally, we combine theoretical and empirical evidence to highlight the ways in which the value distribution impacts learning in the approximate setting.

Understanding the performance of machine learning (ML) models across diverse data distributions is critically important for reliable applications. Despite recent empirical studies positing a near-perfect linear correlation between in-distribution (ID) and out-of-distribution (OOD) accuracies, we empirically demonstrate that this correlation is more nuanced under subpopulation shifts. Through rigorous experimentation and analysis across a variety of datasets, models, and training epochs, we demonstrate that OOD performance often has a nonlinear correlation with ID performance in subpopulation shifts. Our findings, which contrast previous studies that have posited a linear correlation in model performance during distribution shifts, reveal a "moon shape" correlation (parabolic uptrend curve) between the test performance on the majority subpopulation and the minority subpopulation. This non-trivial nonlinear correlation holds across model architectures, hyperparameters, training durations, and the imbalance between subpopulations. Furthermore, we found that the nonlinearity of this "moon shape" is causally influenced by the degree of spurious correlations in the training data. Our controlled experiments show that stronger spurious correlation in the training data creates more nonlinear performance correlation. We provide complementary experimental and theoretical analyses for this phenomenon, and discuss its implications for ML reliability and fairness. Our work highlights the importance of understanding the nonlinear effects of model improvement on performance in different subpopulations, and has the potential to inform the development of more equitable and responsible machine learning models.

Iterative data generation and model retraining are widely used to align large language models (LLMs). It typically involves a policy model to generate on-policy responses and a reward model to guide training data selection. Direct Preference Optimization (DPO) further enhances this process by constructing preference pairs of chosen and rejected responses. In this work, we aim to scale up the number of on-policy samples via repeated random sampling to improve alignment performance. Conventional practice selects the sample with the highest reward as chosen and the lowest as rejected for DPO. However, our experiments reveal that this strategy leads to a decline in performance as the sample size increases. To address this, we investigate preference data construction through the lens of underlying normal distribution of sample rewards. We categorize the reward space into seven representative points and systematically explore all 21 (C_7^2) pairwise combinations. Through evaluations on four models using AlpacaEval 2, we find that selecting the rejected response at reward position mu - 2sigma rather than the minimum reward, is crucial for optimal performance. We finally introduce a scalable preference data construction strategy that consistently enhances model performance as the sample scale increases.

We consider the two related problems of detecting if an example is misclassified or out-of-distribution. We present a simple baseline that utilizes probabilities from softmax distributions. Correctly classified examples tend to have greater maximum softmax probabilities than erroneously classified and out-of-distribution examples, allowing for their detection. We assess performance by defining several tasks in computer vision, natural language processing, and automatic speech recognition, showing the effectiveness of this baseline across all. We then show the baseline can sometimes be surpassed, demonstrating the room for future research on these underexplored detection tasks.

A great deal of effort has been devoted to reducing the risk of spurious scientific discoveries, from the use of sophisticated validation techniques, to deep statistical methods for controlling the false discovery rate in multiple hypothesis testing. However, there is a fundamental disconnect between the theoretical results and the practice of data analysis: the theory of statistical inference assumes a fixed collection of hypotheses to be tested, or learning algorithms to be applied, selected non-adaptively before the data are gathered, whereas in practice data is shared and reused with hypotheses and new analyses being generated on the basis of data exploration and the outcomes of previous analyses. In this work we initiate a principled study of how to guarantee the validity of statistical inference in adaptive data analysis. As an instance of this problem, we propose and investigate the question of estimating the expectations of m adaptively chosen functions on an unknown distribution given n random samples. We show that, surprisingly, there is a way to estimate an exponential in n number of expectations accurately even if the functions are chosen adaptively. This gives an exponential improvement over standard empirical estimators that are limited to a linear number of estimates. Our result follows from a general technique that counter-intuitively involves actively perturbing and coordinating the estimates, using techniques developed for privacy preservation. We give additional applications of this technique to our question.

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.

Modern deep learning models have the ability to generate high-dimensional vectors whose similarity reflects semantic resemblance. Thus, similarity search, i.e., the operation of retrieving those vectors in a large collection that are similar to a given query, has become a critical component of a wide range of applications that demand highly accurate and timely answers. In this setting, the high vector dimensionality puts similarity search systems under compute and memory pressure, leading to subpar performance. Additionally, cross-modal retrieval tasks have become increasingly common, e.g., where a user inputs a text query to find the most relevant images for that query. However, these queries often have different distributions than the database embeddings, making it challenging to achieve high accuracy. In this work, we present LeanVec, a framework that combines linear dimensionality reduction with vector quantization to accelerate similarity search on high-dimensional vectors while maintaining accuracy. We present LeanVec variants for in-distribution (ID) and out-of-distribution (OOD) queries. LeanVec-ID yields accuracies on par with those from recently introduced deep learning alternatives whose computational overhead precludes their usage in practice. LeanVec-OOD uses a novel technique for dimensionality reduction that considers the query and database distributions to simultaneously boost the accuracy and the performance of the framework even further (even presenting competitive results when the query and database distributions match). All in all, our extensive and varied experimental results show that LeanVec produces state-of-the-art results, with up to 3.7x improvement in search throughput and up to 4.9x faster index build time over the state of the art.

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.

We propose a Distributional Approach for addressing Controlled Text Generation from pre-trained Language Models (LMs). This approach permits to specify, in a single formal framework, both "pointwise" and "distributional" constraints over the target LM -- to our knowledge, the first model with such generality -- while minimizing KL divergence from the initial LM distribution. The optimal target distribution is then uniquely determined as an explicit EBM (Energy-Based Model) representation. From that optimal representation we then train a target controlled Autoregressive LM through an adaptive distributional variant of Policy Gradient. We conduct a first set of experiments over pointwise constraints showing the advantages of our approach over a set of baselines, in terms of obtaining a controlled LM balancing constraint satisfaction with divergence from the initial LM. We then perform experiments over distributional constraints, a unique feature of our approach, demonstrating its potential as a remedy to the problem of Bias in Language Models. Through an ablation study, we show the effectiveness of our adaptive technique for obtaining faster convergence. (Code available at https://github.com/naver/gdc)

The distribution of subpopulations is an important property hidden within a dataset. Uncovering and analyzing the subpopulation distribution within datasets provides a comprehensive understanding of the datasets, standing as a powerful tool beneficial to various downstream tasks, including Dataset Subpopulation Organization, Subpopulation Shift, and Slice Discovery. Despite its importance, there has been no work that systematically explores the subpopulation distribution of datasets to our knowledge. To address the limitation and solve all the mentioned tasks in a unified way, we introduce a novel concept of subpopulation structures to represent, analyze, and utilize subpopulation distributions within datasets. To characterize the structures in an interpretable manner, we propose the Subpopulation Structure Discovery with Large Language Models (SSD-LLM) framework, which employs world knowledge and instruction-following capabilities of Large Language Models (LLMs) to linguistically analyze informative image captions and summarize the structures. Furthermore, we propose complete workflows to address downstream tasks, named Task-specific Tuning, showcasing the application of the discovered structure to a spectrum of subpopulation-related tasks, including dataset subpopulation organization, subpopulation shift, and slice discovery. Furthermore, we propose complete workflows to address downstream tasks, named Task-specific Tuning, showcasing the application of the discovered structure to a spectrum of subpopulation-related tasks, including dataset subpopulation organization, subpopulation shift, and slice discovery.

The rapid adoption of text-to-image diffusion models in society underscores an urgent need to address their biases. Without interventions, these biases could propagate a skewed worldview and restrict opportunities for minority groups. In this work, we frame fairness as a distributional alignment problem. Our solution consists of two main technical contributions: (1) a distributional alignment loss that steers specific characteristics of the generated images towards a user-defined target distribution, and (2) adjusted direct finetuning of diffusion model's sampling process (adjusted DFT), which leverages an adjusted gradient to directly optimize losses defined on the generated images. Empirically, our method markedly reduces gender, racial, and their intersectional biases for occupational prompts. Gender bias is significantly reduced even when finetuning just five soft tokens. Crucially, our method supports diverse perspectives of fairness beyond absolute equality, which is demonstrated by controlling age to a 75% young and 25% old distribution while simultaneously debiasing gender and race. Finally, our method is scalable: it can debias multiple concepts at once by simply including these prompts in the finetuning data. We share code and various fair diffusion model adaptors at https://sail-sg.github.io/finetune-fair-diffusion/.

We propose a goodness-of-fit measure for probability densities modeling observations with varying dimensionality, such as text documents of differing lengths or variable-length sequences. The proposed measure is an instance of the kernel Stein discrepancy (KSD), which has been used to construct goodness-of-fit tests for unnormalized densities. The KSD is defined by its Stein operator: current operators used in testing apply to fixed-dimensional spaces. As our main contribution, we extend the KSD to the variable-dimension setting by identifying appropriate Stein operators, and propose a novel KSD goodness-of-fit test. As with the previous variants, the proposed KSD does not require the density to be normalized, allowing the evaluation of a large class of models. Our test is shown to perform well in practice on discrete sequential data benchmarks.

One method for obtaining generalizable solutions to machine learning tasks when presented with diverse training environments is to find invariant representations of the data. These are representations of the covariates such that the best model on top of the representation is invariant across training environments. In the context of linear Structural Equation Models (SEMs), invariant representations might allow us to learn models with out-of-distribution guarantees, i.e., models that are robust to interventions in the SEM. To address the invariant representation problem in a {\em finite sample} setting, we consider the notion of epsilon-approximate invariance. We study the following question: If a representation is approximately invariant with respect to a given number of training interventions, will it continue to be approximately invariant on a larger collection of unseen SEMs? This larger collection of SEMs is generated through a parameterized family of interventions. Inspired by PAC learning, we obtain finite-sample out-of-distribution generalization guarantees for approximate invariance that holds probabilistically over a family of linear SEMs without faithfulness assumptions. Our results show bounds that do not scale in ambient dimension when intervention sites are restricted to lie in a constant size subset of in-degree bounded nodes. We also show how to extend our results to a linear indirect observation model that incorporates latent variables.

We present a modular semantic account of Bayesian inference algorithms for probabilistic programming languages, as used in data science and machine learning. Sophisticated inference algorithms are often explained in terms of composition of smaller parts. However, neither their theoretical justification nor their implementation reflects this modularity. We show how to conceptualise and analyse such inference algorithms as manipulating intermediate representations of probabilistic programs using higher-order functions and inductive types, and their denotational semantics. Semantic accounts of continuous distributions use measurable spaces. However, our use of higher-order functions presents a substantial technical difficulty: it is impossible to define a measurable space structure over the collection of measurable functions between arbitrary measurable spaces that is compatible with standard operations on those functions, such as function application. We overcome this difficulty using quasi-Borel spaces, a recently proposed mathematical structure that supports both function spaces and continuous distributions. We define a class of semantic structures for representing probabilistic programs, and semantic validity criteria for transformations of these representations in terms of distribution preservation. We develop a collection of building blocks for composing representations. We use these building blocks to validate common inference algorithms such as Sequential Monte Carlo and Markov Chain Monte Carlo. To emphasize the connection between the semantic manipulation and its traditional measure theoretic origins, we use Kock's synthetic measure theory. We demonstrate its usefulness by proving a quasi-Borel counterpart to the Metropolis-Hastings-Green theorem.

We introduce a framework for automatically defining and learning deep generative models with problem-specific structure. We tackle problem domains that are more traditionally solved by algorithms such as sorting, constraint satisfaction for Sudoku, and matrix factorization. Concretely, we train diffusion models with an architecture tailored to the problem specification. This problem specification should contain a graphical model describing relationships between variables, and often benefits from explicit representation of subcomputations. Permutation invariances can also be exploited. Across a diverse set of experiments we improve the scaling relationship between problem dimension and our model's performance, in terms of both training time and final accuracy. Our code can be found at https://github.com/plai-group/gsdm.

It is well known that ensemble methods often provide enhanced performance in reinforcement learning. In this paper, we explore this concept further by using group-aided training within the distributional reinforcement learning paradigm. Specifically, we propose an extension to categorical reinforcement learning, where distributional learning targets are implicitly based on the total information gathered by an ensemble. We empirically show that this may lead to much more robust initial learning, a stronger individual performance level, and good efficiency on a per-sample basis.

Given an unconditional diffusion model and a predictor for a target property of interest (e.g., a classifier), the goal of training-free guidance is to generate samples with desirable target properties without additional training. Existing methods, though effective in various individual applications, often lack theoretical grounding and rigorous testing on extensive benchmarks. As a result, they could even fail on simple tasks, and applying them to a new problem becomes unavoidably difficult. This paper introduces a novel algorithmic framework encompassing existing methods as special cases, unifying the study of training-free guidance into the analysis of an algorithm-agnostic design space. Via theoretical and empirical investigation, we propose an efficient and effective hyper-parameter searching strategy that can be readily applied to any downstream task. We systematically benchmark across 7 diffusion models on 16 tasks with 40 targets, and improve performance by 8.5% on average. Our framework and benchmark offer a solid foundation for conditional generation in a training-free manner.

We introduce a new paradigm for generative modeling built on Continuous Normalizing Flows (CNFs), allowing us to train CNFs at unprecedented scale. Specifically, we present the notion of Flow Matching (FM), a simulation-free approach for training CNFs based on regressing vector fields of fixed conditional probability paths. Flow Matching is compatible with a general family of Gaussian probability paths for transforming between noise and data samples -- which subsumes existing diffusion paths as specific instances. Interestingly, we find that employing FM with diffusion paths results in a more robust and stable alternative for training diffusion models. Furthermore, Flow Matching opens the door to training CNFs with other, non-diffusion probability paths. An instance of particular interest is using Optimal Transport (OT) displacement interpolation to define the conditional probability paths. These paths are more efficient than diffusion paths, provide faster training and sampling, and result in better generalization. Training CNFs using Flow Matching on ImageNet leads to consistently better performance than alternative diffusion-based methods in terms of both likelihood and sample quality, and allows fast and reliable sample generation using off-the-shelf numerical ODE solvers.

Reward models are critical for aligning models to follow instructions, and are typically trained following one of two popular paradigms: Bradley-Terry style or Regression style. However, there is a lack of evidence that either approach is better than the other, when adequately matched for data. This is primarily because these approaches require data collected in different (but incompatible) formats, meaning that adequately matched data is not available in existing public datasets. To tackle this problem, we release preference annotations (designed for Bradley-Terry training) to complement existing ratings (designed for Regression style training) in the HelpSteer2 dataset. To improve data interpretability, preference annotations are accompanied with human-written justifications. Using this data, we conduct the first head-to-head comparison of Bradley-Terry and Regression models when adequately matched for data. Based on insights derived from such a comparison, we propose a novel approach to combine Bradley-Terry and Regression reward modeling. A Llama-3.1-70B-Instruct model tuned with this approach scores 94.1 on RewardBench, emerging top of more than 140 reward models as of 1 Oct 2024. We also demonstrate the effectiveness of this reward model at aligning models to follow instructions in RLHF. We open-source this dataset (CC-BY-4.0 license) at https://huggingface.co/datasets/nvidia/HelpSteer2 and openly release the trained Reward Model at https://huggingface.co/nvidia/Llama-3.1-Nemotron-70B-Reward

Post-hoc out-of-distribution (OOD) detection has garnered intensive attention in reliable machine learning. Many efforts have been dedicated to deriving score functions based on logits, distances, or rigorous data distribution assumptions to identify low-scoring OOD samples. Nevertheless, these estimate scores may fail to accurately reflect the true data density or impose impractical constraints. To provide a unified perspective on density-based score design, we propose a novel theoretical framework grounded in Bregman divergence, which extends distribution considerations to encompass an exponential family of distributions. Leveraging the conjugation constraint revealed in our theorem, we introduce a ConjNorm method, reframing density function design as a search for the optimal norm coefficient p against the given dataset. In light of the computational challenges of normalization, we devise an unbiased and analytically tractable estimator of the partition function using the Monte Carlo-based importance sampling technique. Extensive experiments across OOD detection benchmarks empirically demonstrate that our proposed ConjNorm has established a new state-of-the-art in a variety of OOD detection setups, outperforming the current best method by up to 13.25% and 28.19% (FPR95) on CIFAR-100 and ImageNet-1K, respectively.

Understanding how machine learning models respond to distributional shifts is a key research challenge. Mazes serve as an excellent testbed due to varied generation algorithms offering a nuanced platform to simulate both subtle and pronounced distributional shifts. To enable systematic investigations of model behavior on out-of-distribution data, we present maze-dataset, a comprehensive library for generating, processing, and visualizing datasets consisting of maze-solving tasks. With this library, researchers can easily create datasets, having extensive control over the generation algorithm used, the parameters fed to the algorithm of choice, and the filters that generated mazes must satisfy. Furthermore, it supports multiple output formats, including rasterized and text-based, catering to convolutional neural networks and autoregressive transformer models. These formats, along with tools for visualizing and converting between them, ensure versatility and adaptability in research applications.

Several studies have compared the in-distribution (ID) and out-of-distribution (OOD) performance of models in computer vision and NLP. They report a frequent positive correlation and some surprisingly never even observe an inverse correlation indicative of a necessary trade-off. The possibility of inverse patterns is important to determine whether ID performance can serve as a proxy for OOD generalization capabilities. This paper shows with multiple datasets that inverse correlations between ID and OOD performance do happen in real-world data - not only in theoretical worst-case settings. We also explain theoretically how these cases can arise even in a minimal linear setting, and why past studies could miss such cases due to a biased selection of models. Our observations lead to recommendations that contradict those found in much of the current literature. - High OOD performance sometimes requires trading off ID performance. - Focusing on ID performance alone may not lead to optimal OOD performance. It may produce diminishing (eventually negative) returns in OOD performance. - In these cases, studies on OOD generalization that use ID performance for model selection (a common recommended practice) will necessarily miss the best-performing models, making these studies blind to a whole range of phenomena.

The presence of distribution shifts poses a significant challenge for deploying modern machine learning models in real-world applications. This work focuses on the target shift problem in a regression setting (Zhang et al., 2013; Nguyen et al., 2016). More specifically, the target variable y (also known as the response variable), which is continuous, has different marginal distributions in the training source and testing domain, while the conditional distribution of features x given y remains the same. While most literature focuses on classification tasks with finite target space, the regression problem has an infinite dimensional target space, which makes many of the existing methods inapplicable. In this work, we show that the continuous target shift problem can be addressed by estimating the importance weight function from an ill-posed integral equation. We propose a nonparametric regularized approach named ReTaSA to solve the ill-posed integral equation and provide theoretical justification for the estimated importance weight function. The effectiveness of the proposed method has been demonstrated with extensive numerical studies on synthetic and real-world datasets.

Diffusion models have emerged as a pivotal advancement in generative models, setting new standards to the quality of the generated instances. In the current paper we aim to underscore a discrepancy between conventional training methods and the desired conditional sampling behavior of these models. While the prevalent classifier-free guidance technique works well, it's not without flaws. At higher values for the guidance scale parameter w, we often get out of distribution samples and mode collapse, whereas at lower values for w we may not get the desired specificity. To address these challenges, we introduce an updated loss function that better aligns training objectives with sampling behaviors. Experimental validation with FID scores on CIFAR-10 elucidates our method's ability to produce higher quality samples with fewer sampling timesteps, and be more robust to the choice of guidance scale w. We also experiment with fine-tuning Stable Diffusion on the proposed loss, to provide early evidence that large diffusion models may also benefit from this refined loss function.

In crowd counting, each training image contains multiple people, where each person is annotated by a dot. Existing crowd counting methods need to use a Gaussian to smooth each annotated dot or to estimate the likelihood of every pixel given the annotated point. In this paper, we show that imposing Gaussians to annotations hurts generalization performance. Instead, we propose to use Distribution Matching for crowd COUNTing (DM-Count). In DM-Count, we use Optimal Transport (OT) to measure the similarity between the normalized predicted density map and the normalized ground truth density map. To stabilize OT computation, we include a Total Variation loss in our model. We show that the generalization error bound of DM-Count is tighter than that of the Gaussian smoothed methods. In terms of Mean Absolute Error, DM-Count outperforms the previous state-of-the-art methods by a large margin on two large-scale counting datasets, UCF-QNRF and NWPU, and achieves the state-of-the-art results on the ShanghaiTech and UCF-CC50 datasets. DM-Count reduced the error of the state-of-the-art published result by approximately 16%. Code is available at https://github.com/cvlab-stonybrook/DM-Count.

Decomposition-based multi-hop retrieval methods rely on many autoregressive steps to break down complex queries, which breaks end-to-end differentiability and is computationally expensive. Decomposition-free methods tackle this, but current decomposition-free approaches struggle with longer multi-hop problems and generalization to out-of-distribution data. To address these challenges, we introduce GRITHopper-7B, a novel multi-hop dense retrieval model that achieves state-of-the-art performance on both in-distribution and out-of-distribution benchmarks. GRITHopper combines generative and representational instruction tuning by integrating causal language modeling with dense retrieval training. Through controlled studies, we find that incorporating additional context after the retrieval process, referred to as post-retrieval language modeling, enhances dense retrieval performance. By including elements such as final answers during training, the model learns to better contextualize and retrieve relevant information. GRITHopper-7B offers a robust, scalable, and generalizable solution for multi-hop dense retrieval, and we release it to the community for future research and applications requiring multi-hop reasoning and retrieval capabilities.

Feature attribution methods identify which features of an input most influence a model's output. Most widely-used feature attribution methods (such as SHAP, LIME, and Grad-CAM) are "class-dependent" methods in that they generate a feature attribution vector as a function of class. In this work, we demonstrate that class-dependent methods can "leak" information about the selected class, making that class appear more likely than it is. Thus, an end user runs the risk of drawing false conclusions when interpreting an explanation generated by a class-dependent method. In contrast, we introduce "distribution-aware" methods, which favor explanations that keep the label's distribution close to its distribution given all features of the input. We introduce SHAP-KL and FastSHAP-KL, two baseline distribution-aware methods that compute Shapley values. Finally, we perform a comprehensive evaluation of seven class-dependent and three distribution-aware methods on three clinical datasets of different high-dimensional data types: images, biosignals, and text.

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.

It is impossible today to pretend that the practice of machine learning is compatible with the idea that training and testing data follow the same distribution. Several authors have recently used ensemble techniques to show how scenarios involving multiple data distributions are best served by representations that are both richer than those obtained by regularizing for the best in-distribution performance, and richer than those obtained under the influence of the implicit sparsity bias of common stochastic gradient procedures. This contribution investigates the use of very high dropout rates instead of ensembles to obtain such rich representations. Although training a deep network from scratch using such dropout rates is virtually impossible, fine-tuning a large pre-trained model under such conditions is not only possible but also achieves out-of-distribution performances that exceed those of both ensembles and weight averaging methods such as model soups. This result has practical significance because the importance of the fine-tuning scenario has considerably grown in recent years. This result also provides interesting insights on the nature of rich representations and on the intrinsically linear nature of fine-tuning a large network using a comparatively small dataset.

Data heterogeneity in federated learning, characterized by a significant misalignment between local and global distributions, leads to divergent local optimization directions and hinders global model training. Existing studies mainly focus on optimizing local updates or global aggregation, but these indirect approaches demonstrate instability when handling highly heterogeneous data distributions, especially in scenarios where label skew and domain skew coexist. To address this, we propose a geometry-guided data generation method that centers on simulating the global embedding distribution locally. We first introduce the concept of the geometric shape of an embedding distribution and then address the challenge of obtaining global geometric shapes under privacy constraints. Subsequently, we propose GGEUR, which leverages global geometric shapes to guide the generation of new samples, enabling a closer approximation to the ideal global distribution. In single-domain scenarios, we augment samples based on global geometric shapes to enhance model generalization; in multi-domain scenarios, we further employ class prototypes to simulate the global distribution across domains. Extensive experimental results demonstrate that our method significantly enhances the performance of existing approaches in handling highly heterogeneous data, including scenarios with label skew, domain skew, and their coexistence. Code published at: https://github.com/WeiDai-David/2025CVPR_GGEUR

When two different parties use the same learning rule on their own data, how can we test whether the distributions of the two outcomes are similar? In this paper, we study the similarity of outcomes of learning rules through the lens of the Total Variation (TV) distance of distributions. We say that a learning rule is TV indistinguishable if the expected TV distance between the posterior distributions of its outputs, executed on two training data sets drawn independently from the same distribution, is small. We first investigate the learnability of hypothesis classes using TV indistinguishable learners. Our main results are information-theoretic equivalences between TV indistinguishability and existing algorithmic stability notions such as replicability and approximate differential privacy. Then, we provide statistical amplification and boosting algorithms for TV indistinguishable learners.

Recently, Ainsworth et al. showed that using weight matching (WM) to minimize the L_2 distance in a permutation search of model parameters effectively identifies permutations that satisfy linear mode connectivity (LMC), in which the loss along a linear path between two independently trained models with different seeds remains nearly constant. This paper provides a theoretical analysis of LMC using WM, which is crucial for understanding stochastic gradient descent's effectiveness and its application in areas like model merging. We first experimentally and theoretically show that permutations found by WM do not significantly reduce the L_2 distance between two models and the occurrence of LMC is not merely due to distance reduction by WM in itself. We then provide theoretical insights showing that permutations can change the directions of the singular vectors, but not the singular values, of the weight matrices in each layer. This finding shows that permutations found by WM mainly align the directions of singular vectors associated with large singular values across models. This alignment brings the singular vectors with large singular values, which determine the model functionality, closer between pre-merged and post-merged models, so that the post-merged model retains functionality similar to the pre-merged models, making it easy to satisfy LMC. Finally, we analyze the difference between WM and straight-through estimator (STE), a dataset-dependent permutation search method, and show that WM outperforms STE, especially when merging three or more models.

Combining several (sample approximations of) distributions, which we term sub-posteriors, into a single distribution proportional to their product, is a common challenge. Occurring, for instance, in distributed 'big data' problems, or when working under multi-party privacy constraints. Many existing approaches resort to approximating the individual sub-posteriors for practical necessity, then find either an analytical approximation or sample approximation of the resulting (product-pooled) posterior. The quality of the posterior approximation for these approaches is poor when the sub-posteriors fall out-with a narrow range of distributional form, such as being approximately Gaussian. Recently, a Fusion approach has been proposed which finds an exact Monte Carlo approximation of the posterior, circumventing the drawbacks of approximate approaches. Unfortunately, existing Fusion approaches have a number of computational limitations, particularly when unifying a large number of sub-posteriors. In this paper, we generalise the theory underpinning existing Fusion approaches, and embed the resulting methodology within a recursive divide-and-conquer sequential Monte Carlo paradigm. This ultimately leads to a competitive Fusion approach, which is robust to increasing numbers of sub-posteriors.

Recent years have seen significant advancements in foundation models through generative pre-training, yet algorithmic innovation in this space has largely stagnated around autoregressive models for discrete signals and diffusion models for continuous signals. This stagnation creates a bottleneck that prevents us from fully unlocking the potential of rich multi-modal data, which in turn limits the progress on multimodal intelligence. We argue that an inference-first perspective, which prioritizes scaling efficiency during inference time across sequence length and refinement steps, can inspire novel generative pre-training algorithms. Using Inductive Moment Matching (IMM) as a concrete example, we demonstrate how addressing limitations in diffusion models' inference process through targeted modifications yields a stable, single-stage algorithm that achieves superior sample quality with over an order of magnitude greater inference efficiency.

The choice of approximate posterior distribution is one of the core problems in variational inference. Most applications of variational inference employ simple families of posterior approximations in order to allow for efficient inference, focusing on mean-field or other simple structured approximations. This restriction has a significant impact on the quality of inferences made using variational methods. We introduce a new approach for specifying flexible, arbitrarily complex and scalable approximate posterior distributions. Our approximations are distributions constructed through a normalizing flow, whereby a simple initial density is transformed into a more complex one by applying a sequence of invertible transformations until a desired level of complexity is attained. We use this view of normalizing flows to develop categories of finite and infinitesimal flows and provide a unified view of approaches for constructing rich posterior approximations. We demonstrate that the theoretical advantages of having posteriors that better match the true posterior, combined with the scalability of amortized variational approaches, provides a clear improvement in performance and applicability of variational inference.

This paper presents a novel approach for similarity search with complex filtering capabilities on billion-scale datasets, optimized for CPU inference. Our method extends the classical IVF-Flat index structure to integrate multi-dimensional filters. The proposed algorithm combines dense embeddings with discrete filtering attributes, enabling fast retrieval in high-dimensional spaces. Designed specifically for CPU-based systems, our disk-based approach offers a cost-effective solution for large-scale similarity search. We demonstrate the effectiveness of our method through a case study, showcasing its potential for various practical uses.

We study preferential Bayesian optimization (BO) where reliable feedback is limited to pairwise comparison called duels. An important challenge in preferential BO, which uses the preferential Gaussian process (GP) model to represent flexible preference structure, is that the posterior distribution is a computationally intractable skew GP. The most widely used approach for preferential BO is Gaussian approximation, which ignores the skewness of the true posterior. Alternatively, Markov chain Monte Carlo (MCMC) based preferential BO is also proposed. In this work, we first verify the accuracy of Gaussian approximation, from which we reveal the critical problem that the predictive probability of duels can be inaccurate. This observation motivates us to improve the MCMC-based estimation for skew GP, for which we show the practical efficiency of Gibbs sampling and derive the low variance MC estimator. However, the computational time of MCMC can still be a bottleneck in practice. Towards building a more practical preferential BO, we develop a new method that achieves both high computational efficiency and low sample complexity, and then demonstrate its effectiveness through extensive numerical experiments.

Deep generative models have been demonstrated as state-of-the-art density estimators. Yet, recent work has found that they often assign a higher likelihood to data from outside the training distribution. This seemingly paradoxical behavior has caused concerns over the quality of the attained density estimates. In the context of hierarchical variational autoencoders, we provide evidence to explain this behavior by out-of-distribution data having in-distribution low-level features. We argue that this is both expected and desirable behavior. With this insight in hand, we develop a fast, scalable and fully unsupervised likelihood-ratio score for OOD detection that requires data to be in-distribution across all feature-levels. We benchmark the method on a vast set of data and model combinations and achieve state-of-the-art results on out-of-distribution detection.

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.

Autoregressive large language models (LLMs) compress knowledge from their training data through next-token conditional distributions. This limits tractable querying of this knowledge to start-to-end autoregressive sampling. However, many tasks of interest -- including sequence continuation, infilling, and other forms of constrained generation -- involve sampling from intractable posterior distributions. We address this limitation by using amortized Bayesian inference to sample from these intractable posteriors. Such amortization is algorithmically achieved by fine-tuning LLMs via diversity-seeking reinforcement learning algorithms: generative flow networks (GFlowNets). We empirically demonstrate that this distribution-matching paradigm of LLM fine-tuning can serve as an effective alternative to maximum-likelihood training and reward-maximizing policy optimization. As an important application, we interpret chain-of-thought reasoning as a latent variable modeling problem and demonstrate that our approach enables data-efficient adaptation of LLMs to tasks that require multi-step rationalization and tool use.

Semantic word embeddings represent the meaning of a word via a vector, and are created by diverse methods. Many use nonlinear operations on co-occurrence statistics, and have hand-tuned hyperparameters and reweighting methods. This paper proposes a new generative model, a dynamic version of the log-linear topic model of~mnih2007three. The methodological novelty is to use the prior to compute closed form expressions for word statistics. This provides a theoretical justification for nonlinear models like PMI, word2vec, and GloVe, as well as some hyperparameter choices. It also helps explain why low-dimensional semantic embeddings contain linear algebraic structure that allows solution of word analogies, as shown by~mikolov2013efficient and many subsequent papers. Experimental support is provided for the generative model assumptions, the most important of which is that latent word vectors are fairly uniformly dispersed in space.

Diffusion models and Flow Matching generate high-quality samples but are slow at inference, and distilling them into few-step models often leads to instability and extensive tuning. To resolve these trade-offs, we propose Inductive Moment Matching (IMM), a new class of generative models for one- or few-step sampling with a single-stage training procedure. Unlike distillation, IMM does not require pre-training initialization and optimization of two networks; and unlike Consistency Models, IMM guarantees distribution-level convergence and remains stable under various hyperparameters and standard model architectures. IMM surpasses diffusion models on ImageNet-256x256 with 1.99 FID using only 8 inference steps and achieves state-of-the-art 2-step FID of 1.98 on CIFAR-10 for a model trained from scratch.

A central problem in machine learning involves modeling complex data-sets using highly flexible families of probability distributions in which learning, sampling, inference, and evaluation are still analytically or computationally tractable. Here, we develop an approach that simultaneously achieves both flexibility and tractability. The essential idea, inspired by non-equilibrium statistical physics, is to systematically and slowly destroy structure in a data distribution through an iterative forward diffusion process. We then learn a reverse diffusion process that restores structure in data, yielding a highly flexible and tractable generative model of the data. This approach allows us to rapidly learn, sample from, and evaluate probabilities in deep generative models with thousands of layers or time steps, as well as to compute conditional and posterior probabilities under the learned model. We additionally release an open source reference implementation of the algorithm.

Semi-Supervised Learning (SSL) under class distribution mismatch aims to tackle a challenging problem wherein unlabeled data contain lots of unknown categories unseen in the labeled ones. In such mismatch scenarios, traditional SSL suffers severe performance damage due to the harmful invasion of the instances with unknown categories into the target classifier. In this study, by strict mathematical reasoning, we reveal that the SSL error under class distribution mismatch is composed of pseudo-labeling error and invasion error, both of which jointly bound the SSL population risk. To alleviate the SSL error, we propose a robust SSL framework called Weight-Aware Distillation (WAD) that, by weights, selectively transfers knowledge beneficial to the target task from unsupervised contrastive representation to the target classifier. Specifically, WAD captures adaptive weights and high-quality pseudo labels to target instances by exploring point mutual information (PMI) in representation space to maximize the role of unlabeled data and filter unknown categories. Theoretically, we prove that WAD has a tight upper bound of population risk under class distribution mismatch. Experimentally, extensive results demonstrate that WAD outperforms five state-of-the-art SSL approaches and one standard baseline on two benchmark datasets, CIFAR10 and CIFAR100, and an artificial cross-dataset. The code is available at https://github.com/RUC-DWBI-ML/research/tree/main/WAD-master.

While previous distribution shift detection approaches can identify if a shift has occurred, these approaches cannot localize which specific features have caused a distribution shift -- a critical step in diagnosing or fixing any underlying issue. For example, in military sensor networks, users will want to detect when one or more of the sensors has been compromised, and critically, they will want to know which specific sensors might be compromised. Thus, we first define a formalization of this problem as multiple conditional distribution hypothesis tests and propose both non-parametric and parametric statistical tests. For both efficiency and flexibility, we then propose to use a test statistic based on the density model score function (i.e. gradient with respect to the input) -- which can easily compute test statistics for all dimensions in a single forward and backward pass. Any density model could be used for computing the necessary statistics including deep density models such as normalizing flows or autoregressive models. We additionally develop methods for identifying when and where a shift occurs in multivariate time-series data and show results for multiple scenarios using realistic attack models on both simulated and real world data.

Large Language Model-based Dense Retrieval (LLM-DR) optimizes over numerous heterogeneous fine-tuning collections from different domains. However, the discussion about its training data distribution is still minimal. Previous studies rely on empirically assigned dataset choices or sampling ratios, which inevitably leads to sub-optimal retrieval performances. In this paper, we propose a new task-level Distributionally Robust Optimization (tDRO) algorithm for LLM-DR fine-tuning, targeted at improving the universal domain generalization ability by end-to-end reweighting the data distribution of each task. The tDRO parameterizes the domain weights and updates them with scaled domain gradients. The optimized weights are then transferred to the LLM-DR fine-tuning to train more robust retrievers. Experiments show optimal improvements in large-scale retrieval benchmarks and reduce up to 30% dataset usage after applying our optimization algorithm with a series of different-sized LLM-DR models.

The Sliced-Wasserstein distance (SW) is a computationally efficient and theoretically grounded alternative to the Wasserstein distance. Yet, the literature on its statistical properties -- or, more accurately, its generalization properties -- with respect to the distribution of slices, beyond the uniform measure, is scarce. To bring new contributions to this line of research, we leverage the PAC-Bayesian theory and a central observation that SW may be interpreted as an average risk, the quantity PAC-Bayesian bounds have been designed to characterize. We provide three types of results: i) PAC-Bayesian generalization bounds that hold on what we refer as adaptive Sliced-Wasserstein distances, i.e. SW defined with respect to arbitrary distributions of slices (among which data-dependent distributions), ii) a principled procedure to learn the distribution of slices that yields maximally discriminative SW, by optimizing our theoretical bounds, and iii) empirical illustrations of our theoretical findings.

Supervised learning is often affected by a covariate shift in which the marginal distributions of instances (covariates x) of training and testing samples p_tr(x) and p_te(x) are different but the label conditionals coincide. Existing approaches address such covariate shift by either using the ratio p_te(x)/p_tr(x) to weight training samples (reweighted methods) or using the ratio p_tr(x)/p_te(x) to weight testing samples (robust methods). However, the performance of such approaches can be poor under support mismatch or when the above ratios take large values. We propose a minimax risk classification (MRC) approach for covariate shift adaptation that avoids such limitations by weighting both training and testing samples. In addition, we develop effective techniques that obtain both sets of weights and generalize the conventional kernel mean matching method. We provide novel generalization bounds for our method that show a significant increase in the effective sample size compared with reweighted methods. The proposed method also achieves enhanced classification performance in both synthetic and empirical experiments.

In federated learning, participating clients typically possess non-i.i.d. data, posing a significant challenge to generalization to unseen distributions. To address this, we propose a Wasserstein distributionally robust optimization scheme called WAFL. Leveraging its duality, we frame WAFL as an empirical surrogate risk minimization problem, and solve it using a local SGD-based algorithm with convergence guarantees. We show that the robustness of WAFL is more general than related approaches, and the generalization bound is robust to all adversarial distributions inside the Wasserstein ball (ambiguity set). Since the center location and radius of the Wasserstein ball can be suitably modified, WAFL shows its applicability not only in robustness but also in domain adaptation. Through empirical evaluation, we demonstrate that WAFL generalizes better than the vanilla FedAvg in non-i.i.d. settings, and is more robust than other related methods in distribution shift settings. Further, using benchmark datasets we show that WAFL is capable of generalizing to unseen target domains.

Various visual foundation models have distinct strengths and weaknesses, both of which can be improved through heterogeneous multi-teacher knowledge distillation without labels, termed "agglomerative models." We build upon this body of work by studying the effect of the teachers' activation statistics, particularly the impact of the loss function on the resulting student model quality. We explore a standard toolkit of statistical normalization techniques to better align the different distributions and assess their effects. Further, we examine the impact on downstream teacher-matching metrics, which motivates the use of Hadamard matrices. With these matrices, we demonstrate useful properties, showing how they can be used for isotropic standardization, where each dimension of a multivariate distribution is standardized using the same scale. We call this technique "PHI Standardization" (PHI-S) and empirically demonstrate that it produces the best student model across the suite of methods studied.

Despite their groundbreaking performance for many generative modeling tasks, diffusion models have fallen short on discrete data domains such as natural language. Crucially, standard diffusion models rely on the well-established theory of score matching, but efforts to generalize this to discrete structures have not yielded the same empirical gains. In this work, we bridge this gap by proposing score entropy, a novel loss that naturally extends score matching to discrete spaces, integrates seamlessly to build discrete diffusion models, and significantly boosts performance. Experimentally, we test our Score Entropy Discrete Diffusion models (SEDD) on standard language modeling tasks. For comparable model sizes, SEDD beats existing language diffusion paradigms (reducing perplexity by 25-75\%) and is competitive with autoregressive models, in particular outperforming GPT-2. Furthermore, compared to autoregressive mdoels, SEDD generates faithful text without requiring distribution annealing techniques like temperature scaling (around 6-8times better generative perplexity than un-annealed GPT-2), can trade compute and quality (similar quality with 32times fewer network evaluations), and enables controllable infilling (matching nucleus sampling quality while enabling other strategies besides left to right prompting).

Diffusion models generate high-quality images but require dozens of forward passes. We introduce Distribution Matching Distillation (DMD), a procedure to transform a diffusion model into a one-step image generator with minimal impact on image quality. We enforce the one-step image generator match the diffusion model at distribution level, by minimizing an approximate KL divergence whose gradient can be expressed as the difference between 2 score functions, one of the target distribution and the other of the synthetic distribution being produced by our one-step generator. The score functions are parameterized as two diffusion models trained separately on each distribution. Combined with a simple regression loss matching the large-scale structure of the multi-step diffusion outputs, our method outperforms all published few-step diffusion approaches, reaching 2.62 FID on ImageNet 64x64 and 11.49 FID on zero-shot COCO-30k, comparable to Stable Diffusion but orders of magnitude faster. Utilizing FP16 inference, our model generates images at 20 FPS on modern hardware.

Large language models (LLMs) have demonstrated remarkable abilities in representation learning for program synthesis and understanding tasks. The quality of the learned representations appears to be dictated by the neural scaling laws as a function of the number of model parameters and observations, while imposing upper bounds on the model performance by the amount of available data and compute, which is costly. In this study, we attempt to render the training of LLMs for program synthesis more efficient by unifying four key components: (1) model architectures, (2) learning methods, (3) infill sampling, and, (4) data distributions. Specifically, for the model architecture, we attempt to unify encoder and decoder-based models into a single prefix-LM. For learning methods, (i) causal language modeling, (ii) span corruption, (iii) infilling are unified into a simple learning algorithm. For infill sampling, we explore the claim of a "free lunch" hypothesis. For data distributions, the effect of a mixture distribution of programming and natural languages on model performance is explored. We conduct a comprehensive series of empirical experiments on 1B LLMs, for which failures and successes of this exploration are distilled into four lessons. We will provide a final recipe for training and release CodeGen2 models in size 1B, 3.7B, 7B, and, 16B parameters, along with the training framework as open-source: https://github.com/salesforce/CodeGen2.

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.

Aligning language models with preferences can be posed as approximating a target distribution representing some desired behavior. Existing approaches differ both in the functional form of the target distribution and the algorithm used to approximate it. For instance, Reinforcement Learning from Human Feedback (RLHF) corresponds to minimizing a reverse KL from an implicit target distribution arising from a KL penalty in the objective. On the other hand, Generative Distributional Control (GDC) has an explicit target distribution and minimizes a forward KL from it using the Distributional Policy Gradient (DPG) algorithm. In this paper, we propose a new approach, f-DPG, which allows the use of any f-divergence to approximate any target distribution that can be evaluated. f-DPG unifies both frameworks (RLHF, GDC) and the approximation methods (DPG, RL with KL penalties). We show the practical benefits of various choices of divergence objectives and demonstrate that there is no universally optimal objective but that different divergences present different alignment and diversity trade-offs. We show that Jensen-Shannon divergence strikes a good balance between these objectives, and frequently outperforms forward KL divergence by a wide margin, leading to significant improvements over prior work. These distinguishing characteristics between divergences persist as the model size increases, highlighting the importance of selecting appropriate divergence objectives.

This paper introduces an efficient fine-tuning method for large pre-trained models, offering strong in-distribution (ID) and out-of-distribution (OOD) performance. Breaking away from traditional practices that need a multitude of fine-tuned models for averaging, our approach employs significantly fewer models to achieve final weights yet yield superior accuracy. Drawing from key insights in the weight space of fine-tuned weights, we uncover a strong link between the performance and proximity to the center of weight space. Based on this, we introduce a method that approximates a center-close weight using only two fine-tuned models, applicable during or after training. Our innovative layer-wise weight averaging technique surpasses state-of-the-art model methods such as Model Soup, utilizing only two fine-tuned models. This strategy can be aptly coined Model Stock, highlighting its reliance on selecting a minimal number of models to draw a more optimized-averaged model. We demonstrate the efficacy of Model Stock with fine-tuned models based upon pre-trained CLIP architectures, achieving remarkable performance on both ID and OOD tasks on the standard benchmarks, all while barely bringing extra computational demands. Our code and pre-trained models are available at https://github.com/naver-ai/model-stock.

We consider the problem of ranking n experts based on their performances on d tasks. We make a monotonicity assumption stating that for each pair of experts, one outperforms the other on all tasks. We consider the sequential setting where in each round, the learner has access to noisy evaluations of actively chosen pair of expert-task, given the information available up to the actual round. Given a confidence parameter delta in (0, 1), we provide strategies allowing to recover the correct ranking of experts and develop a bound on the total number of queries made by our algorithm that hold with probability at least 1 -- delta. We show that our strategy is adaptive to the complexity of the problem (our bounds are instance dependent), and develop matching lower bounds up to a poly-logarithmic factor. Finally, we adapt our strategy to the relaxed problem of best expert identification and provide numerical simulation consistent with our theoretical results.

Diffusion-based generative models (DBGMs) perturb data to a target noise distribution and reverse this process to generate samples. The choice of noising process, or inference diffusion process, affects both likelihoods and sample quality. For example, extending the inference process with auxiliary variables leads to improved sample quality. While there are many such multivariate diffusions to explore, each new one requires significant model-specific analysis, hindering rapid prototyping and evaluation. In this work, we study Multivariate Diffusion Models (MDMs). For any number of auxiliary variables, we provide a recipe for maximizing a lower-bound on the MDMs likelihood without requiring any model-specific analysis. We then demonstrate how to parameterize the diffusion for a specified target noise distribution; these two points together enable optimizing the inference diffusion process. Optimizing the diffusion expands easy experimentation from just a few well-known processes to an automatic search over all linear diffusions. To demonstrate these ideas, we introduce two new specific diffusions as well as learn a diffusion process on the MNIST, CIFAR10, and ImageNet32 datasets. We show learned MDMs match or surpass bits-per-dims (BPDs) relative to fixed choices of diffusions for a given dataset and model architecture.

The recent explosion in the capabilities of large language models has led to a wave of interest in how best to prompt a model to perform a given task. While it may be tempting to simply choose a prompt based on average performance on a validation set, this can lead to a deployment where unexpectedly poor responses are generated, especially for the worst-off users. To mitigate this prospect, we propose Prompt Risk Control, a lightweight framework for selecting a prompt based on rigorous upper bounds on families of informative risk measures. We offer methods for producing bounds on a diverse set of metrics, including quantities that measure worst-case responses and disparities in generation quality across the population of users. In addition, we extend the underlying statistical bounding techniques to accommodate the possibility of distribution shifts in deployment. Experiments on applications such as open-ended chat, medical question summarization, and code generation highlight how such a framework can foster responsible deployment by reducing the risk of the worst outcomes.

We present TraDE, a self-attention-based architecture for auto-regressive density estimation with continuous and discrete valued data. Our model is trained using a penalized maximum likelihood objective, which ensures that samples from the density estimate resemble the training data distribution. The use of self-attention means that the model need not retain conditional sufficient statistics during the auto-regressive process beyond what is needed for each covariate. On standard tabular and image data benchmarks, TraDE produces significantly better density estimates than existing approaches such as normalizing flow estimators and recurrent auto-regressive models. However log-likelihood on held-out data only partially reflects how useful these estimates are in real-world applications. In order to systematically evaluate density estimators, we present a suite of tasks such as regression using generated samples, out-of-distribution detection, and robustness to noise in the training data and demonstrate that TraDE works well in these scenarios.

We study the problem of designing models for machine learning tasks defined on sets. In contrast to traditional approach of operating on fixed dimensional vectors, we consider objective functions defined on sets that are invariant to permutations. Such problems are widespread, ranging from estimation of population statistics poczos13aistats, to anomaly detection in piezometer data of embankment dams Jung15Exploration, to cosmology Ntampaka16Dynamical,Ravanbakhsh16ICML1. Our main theorem characterizes the permutation invariant functions and provides a family of functions to which any permutation invariant objective function must belong. This family of functions has a special structure which enables us to design a deep network architecture that can operate on sets and which can be deployed on a variety of scenarios including both unsupervised and supervised learning tasks. We also derive the necessary and sufficient conditions for permutation equivariance in deep models. We demonstrate the applicability of our method on population statistic estimation, point cloud classification, set expansion, and outlier detection.

Typical neural network trainings have substantial variance in test-set performance between repeated runs, impeding hyperparameter comparison and training reproducibility. We present the following results towards understanding this variation. (1) Despite having significant variance on their test-sets, we demonstrate that standard CIFAR-10 and ImageNet trainings have very little variance in their performance on the test-distributions from which those test-sets are sampled, suggesting that variance is less of a practical issue than previously thought. (2) We present a simplifying statistical assumption which closely approximates the structure of the test-set accuracy distribution. (3) We argue that test-set variance is inevitable in the following two senses. First, we show that variance is largely caused by high sensitivity of the training process to initial conditions, rather than by specific sources of randomness like the data order and augmentations. Second, we prove that variance is unavoidable given the observation that ensembles of trained networks are well-calibrated. (4) We conduct preliminary studies of distribution-shift, fine-tuning, data augmentation and learning rate through the lens of variance between runs.

We introduce a principled way of computing the Wasserstein distance between two distributions in a federated manner. Namely, we show how to estimate the Wasserstein distance between two samples stored and kept on different devices/clients whilst a central entity/server orchestrates the computations (again, without having access to the samples). To achieve this feat, we take advantage of the geometric properties of the Wasserstein distance -- in particular, the triangle inequality -- and that of the associated {\em geodesics}: our algorithm, FedWad (for Federated Wasserstein Distance), iteratively approximates the Wasserstein distance by manipulating and exchanging distributions from the space of geodesics in lieu of the input samples. In addition to establishing the convergence properties of FedWad, we provide empirical results on federated coresets and federate optimal transport dataset distance, that we respectively exploit for building a novel federated model and for boosting performance of popular federated learning algorithms.

Gaussian process upper confidence bound (GP-UCB) is a theoretically promising approach for black-box optimization; however, the confidence parameter beta is considerably large in the theorem and chosen heuristically in practice. Then, randomized GP-UCB (RGP-UCB) uses a randomized confidence parameter, which follows the Gamma distribution, to mitigate the impact of manually specifying beta. This study first generalizes the regret analysis of RGP-UCB to a wider class of distributions, including the Gamma distribution. Furthermore, we propose improved RGP-UCB (IRGP-UCB) based on a two-parameter exponential distribution, which achieves tighter Bayesian regret bounds. IRGP-UCB does not require an increase in the confidence parameter in terms of the number of iterations, which avoids over-exploration in the later iterations. Finally, we demonstrate the effectiveness of IRGP-UCB through extensive experiments.

Estimating truncated density models is difficult, as these models have intractable normalising constants and hard to satisfy boundary conditions. Score matching can be adapted to solve the truncated density estimation problem, but requires a continuous weighting function which takes zero at the boundary and is positive elsewhere. Evaluation of such a weighting function (and its gradient) often requires a closed-form expression of the truncation boundary and finding a solution to a complicated optimisation problem. In this paper, we propose approximate Stein classes, which in turn leads to a relaxed Stein identity for truncated density estimation. We develop a novel discrepancy measure, truncated kernelised Stein discrepancy (TKSD), which does not require fixing a weighting function in advance, and can be evaluated using only samples on the boundary. We estimate a truncated density model by minimising the Lagrangian dual of TKSD. Finally, experiments show the accuracy of our method to be an improvement over previous works even without the explicit functional form of the boundary.

Learning from Label Proportions (LLP) is a learning problem where only aggregate level labels are available for groups of instances, called bags, during training, and the aim is to get the best performance at the instance-level on the test data. This setting arises in domains like advertising and medicine due to privacy considerations. We propose a novel algorithmic framework for this problem that iteratively performs two main steps. For the first step (Pseudo Labeling) in every iteration, we define a Gibbs distribution over binary instance labels that incorporates a) covariate information through the constraint that instances with similar covariates should have similar labels and b) the bag level aggregated label. We then use Belief Propagation (BP) to marginalize the Gibbs distribution to obtain pseudo labels. In the second step (Embedding Refinement), we use the pseudo labels to provide supervision for a learner that yields a better embedding. Further, we iterate on the two steps again by using the second step's embeddings as new covariates for the next iteration. In the final iteration, a classifier is trained using the pseudo labels. Our algorithm displays strong gains against several SOTA baselines (up to 15%) for the LLP Binary Classification problem on various dataset types - tabular and Image. We achieve these improvements with minimal computational overhead above standard supervised learning due to Belief Propagation, for large bag sizes, even for a million samples.

Large monolithic generative models trained on massive amounts of data have become an increasingly dominant approach in AI research. In this paper, we argue that we should instead construct large generative systems by composing smaller generative models together. We show how such a compositional generative approach enables us to learn distributions in a more data-efficient manner, enabling generalization to parts of the data distribution unseen at training time. We further show how this enables us to program and construct new generative models for tasks completely unseen at training. Finally, we show that in many cases, we can discover separate compositional components from data.

Parameter inference, i.e. inferring the posterior distribution of the parameters of a statistical model given some data, is a central problem to many scientific disciplines. Generative models can be used as an alternative to Markov Chain Monte Carlo methods for conducting posterior inference, both in likelihood-based and simulation-based problems. However, assessing the accuracy of posteriors encoded in generative models is not straightforward. In this paper, we introduce `Tests of Accuracy with Random Points' (TARP) coverage testing as a method to estimate coverage probabilities of generative posterior estimators. Our method differs from previously-existing coverage-based methods, which require posterior evaluations. We prove that our approach is necessary and sufficient to show that a posterior estimator is accurate. We demonstrate the method on a variety of synthetic examples, and show that TARP can be used to test the results of posterior inference analyses in high-dimensional spaces. We also show that our method can detect inaccurate inferences in cases where existing methods fail.

This work focuses on leveraging and selecting from vast, unlabeled, open data to pre-fine-tune a pre-trained language model. The goal is to minimize the need for costly domain-specific data for subsequent fine-tuning while achieving desired performance levels. While many data selection algorithms have been designed for small-scale applications, rendering them unsuitable for our context, some emerging methods do cater to language data scales. However, they often prioritize data that aligns with the target distribution. While this strategy may be effective when training a model from scratch, it can yield limited results when the model has already been pre-trained on a different distribution. Differing from prior work, our key idea is to select data that nudges the pre-training distribution closer to the target distribution. We show the optimality of this approach for fine-tuning tasks under certain conditions. We demonstrate the efficacy of our methodology across a diverse array of tasks (NLU, NLG, zero-shot) with models up to 2.7B, showing that it consistently surpasses other selection methods. Moreover, our proposed method is significantly faster than existing techniques, scaling to millions of samples within a single GPU hour. Our code is open-sourced (Code repository: https://anonymous.4open.science/r/DV4LLM-D761/ ). While fine-tuning offers significant potential for enhancing performance across diverse tasks, its associated costs often limit its widespread adoption; with this work, we hope to lay the groundwork for cost-effective fine-tuning, making its benefits more accessible.

This study addresses the challenge of noise in training datasets for Direct Preference Optimization (DPO), a method for aligning Large Language Models (LLMs) with human preferences. We categorize noise into pointwise noise, which includes low-quality data points, and pairwise noise, which encompasses erroneous data pair associations that affect preference rankings. Utilizing Distributionally Robust Optimization (DRO), we enhance DPO's resilience to these types of noise. Our theoretical insights reveal that DPO inherently embeds DRO principles, conferring robustness to pointwise noise, with the regularization coefficient beta playing a critical role in its noise resistance. Extending this framework, we introduce Distributionally Robustifying DPO (Dr. DPO), which integrates pairwise robustness by optimizing against worst-case pairwise scenarios. The novel hyperparameter beta' in Dr. DPO allows for fine-tuned control over data pair reliability, providing a strategic balance between exploration and exploitation in noisy training environments. Empirical evaluations demonstrate that Dr. DPO substantially improves the quality of generated text and response accuracy in preference datasets, showcasing enhanced performance in both noisy and noise-free settings. The code is available at https://github.com/junkangwu/Dr_DPO.

Recent approaches have shown promises distilling diffusion models into efficient one-step generators. Among them, Distribution Matching Distillation (DMD) produces one-step generators that match their teacher in distribution, without enforcing a one-to-one correspondence with the sampling trajectories of their teachers. However, to ensure stable training, DMD requires an additional regression loss computed using a large set of noise-image pairs generated by the teacher with many steps of a deterministic sampler. This is costly for large-scale text-to-image synthesis and limits the student's quality, tying it too closely to the teacher's original sampling paths. We introduce DMD2, a set of techniques that lift this limitation and improve DMD training. First, we eliminate the regression loss and the need for expensive dataset construction. We show that the resulting instability is due to the fake critic not estimating the distribution of generated samples accurately and propose a two time-scale update rule as a remedy. Second, we integrate a GAN loss into the distillation procedure, discriminating between generated samples and real images. This lets us train the student model on real data, mitigating the imperfect real score estimation from the teacher model, and enhancing quality. Lastly, we modify the training procedure to enable multi-step sampling. We identify and address the training-inference input mismatch problem in this setting, by simulating inference-time generator samples during training time. Taken together, our improvements set new benchmarks in one-step image generation, with FID scores of 1.28 on ImageNet-64x64 and 8.35 on zero-shot COCO 2014, surpassing the original teacher despite a 500X reduction in inference cost. Further, we show our approach can generate megapixel images by distilling SDXL, demonstrating exceptional visual quality among few-step methods.

Traditionally, data selection has been studied in settings where all samples from prospective sources are fully revealed to a machine learning developer. However, in practical data exchange scenarios, data providers often reveal only a limited subset of samples before an acquisition decision is made. Recently, there have been efforts to fit scaling laws that predict model performance at any size and data source composition using the limited available samples. However, these scaling functions are black-box, computationally expensive to fit, highly susceptible to overfitting, or/and difficult to optimize for data selection. This paper proposes a framework called <projektor>, which predicts model performance and supports data selection decisions based on partial samples of prospective data sources. Our approach distinguishes itself from existing work by introducing a novel *two-stage* performance inference process. In the first stage, we leverage the Optimal Transport distance to predict the model's performance for any data mixture ratio within the range of disclosed data sizes. In the second stage, we extrapolate the performance to larger undisclosed data sizes based on a novel parameter-free mapping technique inspired by neural scaling laws. We further derive an efficient gradient-based method to select data sources based on the projected model performance. Evaluation over a diverse range of applications demonstrates that <projektor> significantly improves existing performance scaling approaches in terms of both the accuracy of performance inference and the computation costs associated with constructing the performance predictor. Also, <projektor> outperforms by a wide margin in data selection effectiveness compared to a range of other off-the-shelf solutions.

Recent research has generated hope that inference scaling could allow weaker language models to match or exceed the accuracy of stronger models, such as by repeatedly sampling solutions to a coding problem until it passes unit tests. The central thesis of this paper is that there is no free lunch for inference scaling: indefinite accuracy improvement through resampling can only be realized if the "verifier" (in this case, a set of unit tests) is perfect. When the verifier is imperfect, as it almost always is in domains such as reasoning or coding (for example, unit tests have imperfect coverage), there is a nonzero probability of false positives: incorrect solutions that pass the verifier. Resampling cannot decrease this probability, so it imposes an upper bound to the accuracy of resampling-based inference scaling even with an infinite compute budget. We find that there is a very strong correlation between the model's single-sample accuracy (i.e. accuracy without unit tests) and its false positive rate on coding benchmarks HumanEval and MBPP, whose unit tests have limited coverage. Therefore, no amount of inference scaling of weaker models can enable them to match the single-sample accuracy of a sufficiently strong model (Fig. 1a). When we consider that false positives have a negative utility compared to abstaining from producing a solution, it bends the inference scaling curve further downward. Empirically, we find that the optimal number of samples can be less than 10 under realistic assumptions (Fig. 1b). Finally, we show that beyond accuracy, false positives may have other undesirable qualities, such as poor adherence to coding style conventions.

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.

When considering a model architecture, there are several ways to reduce its memory footprint. Historically, popular approaches included selecting smaller architectures and creating sparse networks through pruning. More recently, randomized parameter-sharing (RPS) methods have gained traction for model compression at start of training. In this paper, we comprehensively assess the trade-off between memory and accuracy across RPS, pruning techniques, and building smaller models. Our findings demonstrate that RPS, which is both data and model-agnostic, consistently outperforms/matches smaller models and all moderately informed pruning strategies, such as MAG, SNIP, SYNFLOW, and GRASP, across the entire compression range. This advantage becomes particularly pronounced in higher compression scenarios. Notably, even when compared to highly informed pruning techniques like Lottery Ticket Rewinding (LTR), RPS exhibits superior performance in high compression settings. This points out inherent capacity advantage that RPS enjoys over sparse models. Theoretically, we establish RPS as a superior technique in terms of memory-efficient representation when compared to pruning for linear models. This paper argues in favor of paradigm shift towards RPS based models. During our rigorous evaluation of RPS, we identified issues in the state-of-the-art RPS technique ROAST, specifically regarding stability (ROAST's sensitivity to initialization hyperparameters, often leading to divergence) and Pareto-continuity (ROAST's inability to recover the accuracy of the original model at zero compression). We provably address both of these issues. We refer to the modified RPS, which incorporates our improvements, as STABLE-RPS.

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.

Understanding the performance of machine learning models across diverse data distributions is critically important for reliable applications. Motivated by this, there is a growing focus on curating benchmark datasets that capture distribution shifts. While valuable, the existing benchmarks are limited in that many of them only contain a small number of shifts and they lack systematic annotation about what is different across different shifts. We present MetaShift--a collection of 12,868 sets of natural images across 410 classes--to address this challenge. We leverage the natural heterogeneity of Visual Genome and its annotations to construct MetaShift. The key construction idea is to cluster images using its metadata, which provides context for each image (e.g. "cats with cars" or "cats in bathroom") that represent distinct data distributions. MetaShift has two important benefits: first, it contains orders of magnitude more natural data shifts than previously available. Second, it provides explicit explanations of what is unique about each of its data sets and a distance score that measures the amount of distribution shift between any two of its data sets. We demonstrate the utility of MetaShift in benchmarking several recent proposals for training models to be robust to data shifts. We find that the simple empirical risk minimization performs the best when shifts are moderate and no method had a systematic advantage for large shifts. We also show how MetaShift can help to visualize conflicts between data subsets during model training.

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.

MDPs with low-rank transitions -- that is, the transition matrix can be factored into the product of two matrices, left and right -- is a highly representative structure that enables tractable learning. The left matrix enables expressive function approximation for value-based learning and has been studied extensively. In this work, we instead investigate sample-efficient learning with density features, i.e., the right matrix, which induce powerful models for state-occupancy distributions. This setting not only sheds light on leveraging unsupervised learning in RL, but also enables plug-in solutions for convex RL. In the offline setting, we propose an algorithm for off-policy estimation of occupancies that can handle non-exploratory data. Using this as a subroutine, we further devise an online algorithm that constructs exploratory data distributions in a level-by-level manner. As a central technical challenge, the additive error of occupancy estimation is incompatible with the multiplicative definition of data coverage. In the absence of strong assumptions like reachability, this incompatibility easily leads to exponential error blow-up, which we overcome via novel technical tools. Our results also readily extend to the representation learning setting, when the density features are unknown and must be learned from an exponentially large candidate set.

Diffusion models, a powerful and universal generative AI technology, have achieved tremendous success in computer vision, audio, reinforcement learning, and computational biology. In these applications, diffusion models provide flexible high-dimensional data modeling, and act as a sampler for generating new samples under active guidance towards task-desired properties. Despite the significant empirical success, theory of diffusion models is very limited, potentially slowing down principled methodological innovations for further harnessing and improving diffusion models. In this paper, we review emerging applications of diffusion models, understanding their sample generation under various controls. Next, we overview the existing theories of diffusion models, covering their statistical properties and sampling capabilities. We adopt a progressive routine, beginning with unconditional diffusion models and connecting to conditional counterparts. Further, we review a new avenue in high-dimensional structured optimization through conditional diffusion models, where searching for solutions is reformulated as a conditional sampling problem and solved by diffusion models. Lastly, we discuss future directions about diffusion models. The purpose of this paper is to provide a well-rounded theoretical exposure for stimulating forward-looking theories and methods of diffusion models.

Applying diffusion models in reinforcement learning for long-term planning has gained much attention recently. Several diffusion-based methods have successfully leveraged the modeling capabilities of diffusion for arbitrary distributions. These methods generate subsequent trajectories for planning and have demonstrated significant improvement. However, these methods are limited by their plain base distributions and their overlooking of the diversity of samples, in which different states have different returns. They simply leverage diffusion to learn the distribution of offline dataset, generate the trajectories whose states share the same distribution with the offline dataset. As a result, the probability of these models reaching the high-return states is largely dependent on the dataset distribution. Even equipped with the guidance model, the performance is still suppressed. To address these limitations, in this paper, we propose a novel method called CDiffuser, which devises a return contrast mechanism to pull the states in generated trajectories towards high-return states while pushing them away from low-return states to improve the base distribution. Experiments on 14 commonly used D4RL benchmarks demonstrate the effectiveness of our proposed method.

We study the problem of imputing missing values in a dataset, which has important applications in many domains. The key to missing value imputation is to capture the data distribution with incomplete samples and impute the missing values accordingly. In this paper, by leveraging the fact that any two batches of data with missing values come from the same data distribution, we propose to impute the missing values of two batches of samples by transforming them into a latent space through deep invertible functions and matching them distributionally. To learn the transformations and impute the missing values simultaneously, a simple and well-motivated algorithm is proposed. Our algorithm has fewer hyperparameters to fine-tune and generates high-quality imputations regardless of how missing values are generated. Extensive experiments over a large number of datasets and competing benchmark algorithms show that our method achieves state-of-the-art performance.

Ensuring the reliability and safety of automated decision-making is crucial. It is well-known that data distribution shifts in machine learning can produce unreliable outcomes. This paper proposes a new approach for measuring the reliability of predictions under distribution shifts. We analyze how the outputs of a trained neural network change using clustering to measure distances between outputs and class centroids. We propose this distance as a metric to evaluate the confidence of predictions under distribution shifts. We assign each prediction to a cluster with centroid representing the mean softmax output for all correct predictions of a given class. We then define a safety threshold for a class as the smallest distance from an incorrect prediction to the given class centroid. We evaluate the approach on the MNIST and CIFAR-10 datasets using a Convolutional Neural Network and a Vision Transformer, respectively. The results show that our approach is consistent across these data sets and network models, and indicate that the proposed metric can offer an efficient way of determining when automated predictions are acceptable and when they should be deferred to human operators given a distribution shift.

Domain generalization (DG) aims to tackle the distribution shift between training domains and unknown target domains. Generating new domains is one of the most effective approaches, yet its performance gain depends on the distribution discrepancy between the generated and target domains. Distributionally robust optimization is promising to tackle distribution discrepancy by exploring domains in an uncertainty set. However, the uncertainty set may be overwhelmingly large, leading to low-confidence prediction in DG. It is because a large uncertainty set could introduce domains containing semantically different factors from training domains. To address this issue, we propose to perform a moderately distributional exploration (MODE) for domain generalization. Specifically, MODE performs distribution exploration in an uncertainty subset that shares the same semantic factors with the training domains. We show that MODE can endow models with provable generalization performance on unknown target domains. The experimental results show that MODE achieves competitive performance compared to state-of-the-art baselines.

With the emergence of data marketplaces, the demand for methods to assess the value of data has increased significantly. While numerous techniques have been proposed for this purpose, none have specifically addressed graphs as the main data modality. Graphs are widely used across various fields, ranging from chemical molecules to social networks. In this study, we break down graphs into two main components: structural and featural, and we focus on evaluating data without relying on specific task-related metrics, making it applicable in practical scenarios where validation requirements may be lacking. We introduce a novel framework called blind message passing, which aligns the seller's and buyer's graphs using a shared node permutation based on graph matching. This allows us to utilize the graph Wasserstein distance to quantify the differences in the structural distribution of graph datasets, called the structural disparities. We then consider featural aspects of buyers' and sellers' graphs for data valuation and capture their statistical similarities and differences, referred to as relevance and diversity, respectively. Our approach ensures that buyers and sellers remain unaware of each other's datasets. Our experiments on real datasets demonstrate the effectiveness of our approach in capturing the relevance, diversity, and structural disparities of seller data for buyers, particularly in graph-based data valuation scenarios.

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.

We define a new class of set functions that in addition to being monotone and subadditive, also admit a very limited form of submodularity defined over a permutation of the ground set. We refer to this permutation as a submodular order. This class of functions includes monotone submodular functions as a sub-family. To understand the importance of this structure in optimization problems we consider the problem of maximizing function value under various types of constraints. To demonstrate the modeling power of submodular order functions we show applications in two different settings. First, we apply our results to the extensively studied problem of assortment optimization. While the objectives in assortment optimization are known to be non-submodular (and non-monotone) even for simple choice models, we show that they are compatible with the notion of submodular order. Consequently, we obtain new and in some cases the first constant factor guarantee for constrained assortment optimization in fundamental choice models. As a second application of submodular order functions, we show an intriguing connection to the maximization of monotone submodular functions in the streaming model. We recover some best known guarantees for this problem as a corollary of our results.

In recent years, active learning has been successfully applied to an array of NLP tasks. However, prior work often assumes that training and test data are drawn from the same distribution. This is problematic, as in real-life settings data may stem from several sources of varying relevance and quality. We show that four popular active learning schemes fail to outperform random selection when applied to unlabelled pools comprised of multiple data sources on the task of natural language inference. We reveal that uncertainty-based strategies perform poorly due to the acquisition of collective outliers, i.e., hard-to-learn instances that hamper learning and generalization. When outliers are removed, strategies are found to recover and outperform random baselines. In further analysis, we find that collective outliers vary in form between sources, and show that hard-to-learn data is not always categorically harmful. Lastly, we leverage dataset cartography to introduce difficulty-stratified testing and find that different strategies are affected differently by example learnability and difficulty.

Aligning large language models with human objectives is paramount, yet common approaches including RLHF suffer from unstable and resource-intensive training. In response to this challenge, we introduce ARGS, Alignment as Reward-Guided Search, a novel framework that integrates alignment into the decoding process, eliminating the need for expensive RL training. By adjusting the model's probabilistic predictions using a reward signal, ARGS generates texts with semantic diversity while being aligned with human preferences, offering a promising and flexible solution for aligning language models. Notably, ARGS demonstrates consistent enhancements in average reward compared to baselines across diverse alignment tasks and various model dimensions. For example, under the same greedy-based decoding strategy, our method improves the average reward by 19.56% relative to the baseline and secures a preference or tie score of 64.33% in GPT-4 evaluation. We believe that our framework, emphasizing decoding-time alignment, paves the way for more responsive language models in the future. Code is publicly available at: https://github.com/deeplearning-wisc/args.

Large pre-trained, zero-shot capable models have shown considerable success both for standard transfer and adaptation tasks, with particular robustness towards distribution shifts. In addition, subsequent fine-tuning can considerably improve performance on a selected downstream task. However, through naive fine-tuning, these zero-shot models lose their generalizability and robustness towards distribution shifts. This is a particular problem for tasks such as Continual Learning (CL), where continuous adaptation has to be performed as new task distributions are introduced sequentially. In this work, we showcase that where fine-tuning falls short to adapt such zero-shot capable models, simple momentum-based weight interpolation can provide consistent improvements for CL tasks in both memory-free and memory-based settings. In particular, we find improvements of over +4% on standard CL benchmarks, while reducing the error to the upper limit of jointly training on all tasks at once in parts by more than half, allowing the continual learner to inch closer to the joint training limits.

Despite Flow Matching and diffusion models having emerged as powerful generative paradigms for continuous variables such as images and videos, their application to high-dimensional discrete data, such as language, is still limited. In this work, we present Discrete Flow Matching, a novel discrete flow paradigm designed specifically for generating discrete data. Discrete Flow Matching offers several key contributions: (i) it works with a general family of probability paths interpolating between source and target distributions; (ii) it allows for a generic formula for sampling from these probability paths using learned posteriors such as the probability denoiser (x-prediction) and noise-prediction (epsilon-prediction); (iii) practically, focusing on specific probability paths defined with different schedulers considerably improves generative perplexity compared to previous discrete diffusion and flow models; and (iv) by scaling Discrete Flow Matching models up to 1.7B parameters, we reach 6.7% Pass@1 and 13.4% Pass@10 on HumanEval and 6.7% Pass@1 and 20.6% Pass@10 on 1-shot MBPP coding benchmarks. Our approach is capable of generating high-quality discrete data in a non-autoregressive fashion, significantly closing the gap between autoregressive models and discrete flow models.

Small sample sizes are common in many disciplines, which necessitates pooling roughly similar datasets across multiple institutions to study weak but relevant associations between images and disease outcomes. Such data often manifest shift/imbalance in covariates (i.e., secondary non-imaging data). Controlling for such nuisance variables is common within standard statistical analysis, but the ideas do not directly apply to overparameterized models. Consequently, recent work has shown how strategies from invariant representation learning provides a meaningful starting point, but the current repertoire of methods is limited to accounting for shifts/imbalances in just a couple of covariates at a time. In this paper, we show how viewing this problem from the perspective of Category theory provides a simple and effective solution that completely avoids elaborate multi-stage training pipelines that would otherwise be needed. We show the effectiveness of this approach via extensive experiments on real datasets. Further, we discuss how this style of formulation offers a unified perspective on at least 5+ distinct problem settings, from self-supervised learning to matching problems in 3D reconstruction.

This paper studies the prediction of a target z from a pair of random variables (x,y), where the ground-truth predictor is additive E[z mid x,y] = f_star(x) +g_{star}(y). We study the performance of empirical risk minimization (ERM) over functions f+g, f in F and g in G, fit on a given training distribution, but evaluated on a test distribution which exhibits covariate shift. We show that, when the class F is "simpler" than G (measured, e.g., in terms of its metric entropy), our predictor is more resilient to heterogenous covariate shifts in which the shift in x is much greater than that in y. These results rely on a novel H\"older style inequality for the Dudley integral which may be of independent interest. Moreover, we corroborate our theoretical findings with experiments demonstrating improved resilience to shifts in "simpler" features across numerous domains.

Coecke, Sadrzadeh, and Clark (arXiv:1003.4394v1 [cs.CL]) developed a compositional model of meaning for distributional semantics, in which each word in a sentence has a meaning vector and the distributional meaning of the sentence is a function of the tensor products of the word vectors. Abstractly speaking, this function is the morphism corresponding to the grammatical structure of the sentence in the category of finite dimensional vector spaces. In this paper, we provide a concrete method for implementing this linear meaning map, by constructing a corpus-based vector space for the type of sentence. Our construction method is based on structured vector spaces whereby meaning vectors of all sentences, regardless of their grammatical structure, live in the same vector space. Our proposed sentence space is the tensor product of two noun spaces, in which the basis vectors are pairs of words each augmented with a grammatical role. This enables us to compare meanings of sentences by simply taking the inner product of their vectors.

Aiming to generalize the label knowledge from a source domain with continuous outputs to an unlabeled target domain, Domain Adaptation Regression (DAR) is developed for complex practical learning problems. However, due to the continuity problem in regression, existing conditional distribution alignment theory and methods with discrete prior, which are proven to be effective in classification settings, are no longer applicable. In this work, focusing on the feasibility problems in DAR, we establish the sufficiency theory for the regression model, which shows the generalization error can be sufficiently dominated by the cross-domain conditional discrepancy. Further, to characterize conditional discrepancy with continuous conditioning variable, a novel Conditional Operator Discrepancy (COD) is proposed, which admits the metric property on conditional distributions via the kernel embedding theory. Finally, to minimize the discrepancy, a COD-based conditional invariant representation learning model is proposed, and the reformulation is derived to show that reasonable modifications on moment statistics can further improve the discriminability of the adaptation model. Extensive experiments on standard DAR datasets verify the validity of theoretical results and the superiority over SOTA DAR methods.

We consider a class of assortment optimization problems in an offline data-driven setting. A firm does not know the underlying customer choice model but has access to an offline dataset consisting of the historically offered assortment set, customer choice, and revenue. The objective is to use the offline dataset to find an optimal assortment. Due to the combinatorial nature of assortment optimization, the problem of insufficient data coverage is likely to occur in the offline dataset. Therefore, designing a provably efficient offline learning algorithm becomes a significant challenge. To this end, we propose an algorithm referred to as Pessimistic ASsortment opTimizAtion (PASTA for short) designed based on the principle of pessimism, that can correctly identify the optimal assortment by only requiring the offline data to cover the optimal assortment under general settings. In particular, we establish a regret bound for the offline assortment optimization problem under the celebrated multinomial logit model. We also propose an efficient computational procedure to solve our pessimistic assortment optimization problem. Numerical studies demonstrate the superiority of the proposed method over the existing baseline method.

Web-crawled datasets have enabled remarkable generalization capabilities in recent image-text models such as CLIP (Contrastive Language-Image pre-training) or Flamingo, but little is known about the dataset creation processes. In this work, we introduce a testbed of six publicly available data sources - YFCC, LAION, Conceptual Captions, WIT, RedCaps, Shutterstock - to investigate how pre-training distributions induce robustness in CLIP. We find that the performance of the pre-training data varies substantially across distribution shifts, with no single data source dominating. Moreover, we systematically study the interactions between these data sources and find that combining multiple sources does not necessarily yield better models, but rather dilutes the robustness of the best individual data source. We complement our empirical findings with theoretical insights from a simple setting, where combining the training data also results in diluted robustness. In addition, our theoretical model provides a candidate explanation for the success of the CLIP-based data filtering technique recently employed in the LAION dataset. Overall our results demonstrate that simply gathering a large amount of data from the web is not the most effective way to build a pre-training dataset for robust generalization, necessitating further study into dataset design. Code is available at https://github.com/mlfoundations/clip_quality_not_quantity.

Devising indicative evaluation metrics for the image generation task remains an open problem. The most widely used metric for measuring the similarity between real and generated images has been the Fr\'echet Inception Distance (FID) score. Because it does not differentiate the fidelity and diversity aspects of the generated images, recent papers have introduced variants of precision and recall metrics to diagnose those properties separately. In this paper, we show that even the latest version of the precision and recall metrics are not reliable yet. For example, they fail to detect the match between two identical distributions, they are not robust against outliers, and the evaluation hyperparameters are selected arbitrarily. We propose density and coverage metrics that solve the above issues. We analytically and experimentally show that density and coverage provide more interpretable and reliable signals for practitioners than the existing metrics. Code: https://github.com/clovaai/generative-evaluation-prdc.

We consider the distributionally robust optimization (DRO) problem with spectral risk-based uncertainty set and f-divergence penalty. This formulation includes common risk-sensitive learning objectives such as regularized condition value-at-risk (CVaR) and average top-k loss. We present Prospect, a stochastic gradient-based algorithm that only requires tuning a single learning rate hyperparameter, and prove that it enjoys linear convergence for smooth regularized losses. This contrasts with previous algorithms that either require tuning multiple hyperparameters or potentially fail to converge due to biased gradient estimates or inadequate regularization. Empirically, we show that Prospect can converge 2-3times faster than baselines such as stochastic gradient and stochastic saddle-point methods on distribution shift and fairness benchmarks spanning tabular, vision, and language domains.

We consider a scenario where we have access to the target domain, but cannot afford on-the-fly training data annotation, and instead would like to construct an alternative training set from a large-scale data pool such that a competitive model can be obtained. We propose a search and pruning (SnP) solution to this training data search problem, tailored to object re-identification (re-ID), an application aiming to match the same object captured by different cameras. Specifically, the search stage identifies and merges clusters of source identities which exhibit similar distributions with the target domain. The second stage, subject to a budget, then selects identities and their images from the Stage I output, to control the size of the resulting training set for efficient training. The two steps provide us with training sets 80\% smaller than the source pool while achieving a similar or even higher re-ID accuracy. These training sets are also shown to be superior to a few existing search methods such as random sampling and greedy sampling under the same budget on training data size. If we release the budget, training sets resulting from the first stage alone allow even higher re-ID accuracy. We provide interesting discussions on the specificity of our method to the re-ID problem and particularly its role in bridging the re-ID domain gap. The code is available at https://github.com/yorkeyao/SnP.

Direct Preference Optimization (DPO) and its variants have become increasingly popular for aligning language models with human preferences. These methods aim to teach models to better distinguish between chosen (or preferred) and rejected (or dispreferred) responses. However, prior research has identified that the probability of chosen responses often decreases during training, and this phenomenon is known as likelihood displacement. To tackle this challenge, in this work we introduce \method to controllably shift the distribution of the chosen probability. Then, we show that \method exhibits a fundamental trade-off between improving the chosen probability and sacrificing the reward margin, as supported by both theoretical analysis and experimental validation. Furthermore, we demonstrate the superiority of \method over DPO on downstream tasks such as MT-Bench and a designed win rate experiment. We believe this study shows that the likelihood displacement issue of DPO can be effectively mitigated with a simple, theoretically grounded solution. Our code is available at https://github.com/Meaquadddd/DPO-Shift.

In machine learning, generalization against distribution shifts -- where deployment conditions diverge from the training scenarios -- is crucial, particularly in fields like climate modeling, biomedicine, and autonomous driving. The emergence of foundation models, distinguished by their extensive pretraining and task versatility, has led to an increased interest in their adaptability to distribution shifts. GPT-4V(ision) acts as the most advanced publicly accessible multimodal foundation model, with extensive applications across various domains, including anomaly detection, video understanding, image generation, and medical diagnosis. However, its robustness against data distributions remains largely underexplored. Addressing this gap, this study rigorously evaluates GPT-4V's adaptability and generalization capabilities in dynamic environments, benchmarking against prominent models like CLIP and LLaVA. We delve into GPT-4V's zero-shot generalization across 13 diverse datasets spanning natural, medical, and molecular domains. We further investigate its adaptability to controlled data perturbations and examine the efficacy of in-context learning as a tool to enhance its adaptation. Our findings delineate GPT-4V's capability boundaries in distribution shifts, shedding light on its strengths and limitations across various scenarios. Importantly, this investigation contributes to our understanding of how AI foundation models generalize to distribution shifts, offering pivotal insights into their adaptability and robustness. Code is publicly available at https://github.com/jameszhou-gl/gpt-4v-distribution-shift.

Understanding geometric properties of natural language processing models' latent spaces allows the manipulation of these properties for improved performance on downstream tasks. One such property is the amount of data spread in a model's latent space, or how fully the available latent space is being used. In this work, we define data spread and demonstrate that the commonly used measures of data spread, Average Cosine Similarity and a partition function min/max ratio I(V), do not provide reliable metrics to compare the use of latent space across models. We propose and examine eight alternative measures of data spread, all but one of which improve over these current metrics when applied to seven synthetic data distributions. Of our proposed measures, we recommend one principal component-based measure and one entropy-based measure that provide reliable, relative measures of spread and can be used to compare models of different sizes and dimensionalities.

Recent studies have revealed a number of pathologies of neural machine translation (NMT) systems. Hypotheses explaining these mostly suggest there is something fundamentally wrong with NMT as a model or its training algorithm, maximum likelihood estimation (MLE). Most of this evidence was gathered using maximum a posteriori (MAP) decoding, a decision rule aimed at identifying the highest-scoring translation, i.e. the mode. We argue that the evidence corroborates the inadequacy of MAP decoding more than casts doubt on the model and its training algorithm. In this work, we show that translation distributions do reproduce various statistics of the data well, but that beam search strays from such statistics. We show that some of the known pathologies and biases of NMT are due to MAP decoding and not to NMT's statistical assumptions nor MLE. In particular, we show that the most likely translations under the model accumulate so little probability mass that the mode can be considered essentially arbitrary. We therefore advocate for the use of decision rules that take into account the translation distribution holistically. We show that an approximation to minimum Bayes risk decoding gives competitive results confirming that NMT models do capture important aspects of translation well in expectation.

Parameter-efficient fine-tuning (PEFT) for cross-task generalization consists in pre-training adapters on a multi-task training set before few-shot adaptation to test tasks. Polytropon [Ponti et al., 2023] (Poly) jointly learns an inventory of adapters and a routing function that selects a (variable-size) subset of adapters for each task during both pre-training and few-shot adaptation. In this paper, we investigate the role that adapter routing plays in its success and design new variants based on our findings. First, we build on the intuition that finer-grained routing provides more expressivity. Hence, we propose MHR (Multi-Head Routing), which combines subsets of adapter parameters and outperforms Poly under a comparable parameter budget; by only fine-tuning the routing function and not the adapters (MHR-z), we achieve competitive performance with extreme parameter efficiency. Second, we find that Poly/MHR performance is a result of better multi-task optimization, rather than modular inductive biases that facilitate adapter recombination and local adaptation, as previously hypothesized. In fact, we find that MHR exhibits higher gradient alignment between tasks than any other method. Since this implies that routing is only crucial during multi-task pre-training, we propose MHR-mu, which discards routing and fine-tunes the average of the pre-trained adapters during few-shot adaptation. This establishes MHR-mu as an effective method for single-adapter fine-tuning.

Finding the mode of a high dimensional probability distribution D is a fundamental algorithmic problem in statistics and data analysis. There has been particular interest in efficient methods for solving the problem when D is represented as a mixture model or kernel density estimate, although few algorithmic results with worst-case approximation and runtime guarantees are known. In this work, we significantly generalize a result of (LeeLiMusco:2021) on mode approximation for Gaussian mixture models. We develop randomized dimensionality reduction methods for mixtures involving a broader class of kernels, including the popular logistic, sigmoid, and generalized Gaussian kernels. As in Lee et al.'s work, our dimensionality reduction results yield quasi-polynomial algorithms for mode finding with multiplicative accuracy (1-epsilon) for any epsilon > 0. Moreover, when combined with gradient descent, they yield efficient practical heuristics for the problem. In addition to our positive results, we prove a hardness result for box kernels, showing that there is no polynomial time algorithm for finding the mode of a kernel density estimate, unless P = NP. Obtaining similar hardness results for kernels used in practice (like Gaussian or logistic kernels) is an interesting future direction.

Foundational image-language models have generated considerable interest due to their efficient adaptation to downstream tasks by prompt learning. Prompt learning treats part of the language model input as trainable while freezing the rest, and optimizes an Empirical Risk Minimization objective. However, Empirical Risk Minimization is known to suffer from distributional shifts which hurt generalizability to prompts unseen during training. By leveraging the regularization ability of Bayesian methods, we frame prompt learning from the Bayesian perspective and formulate it as a variational inference problem. Our approach regularizes the prompt space, reduces overfitting to the seen prompts and improves the prompt generalization on unseen prompts. Our framework is implemented by modeling the input prompt space in a probabilistic manner, as an a priori distribution which makes our proposal compatible with prompt learning approaches that are unconditional or conditional on the image. We demonstrate empirically on 15 benchmarks that Bayesian prompt learning provides an appropriate coverage of the prompt space, prevents learning spurious features, and exploits transferable invariant features. This results in better generalization of unseen prompts, even across different datasets and domains. Code available at: https://github.com/saic-fi/Bayesian-Prompt-Learning

Deep Reinforcement Learning is widely used for aligning Large Language Models (LLM) with human preference. However, the conventional reward modelling has predominantly depended on human annotations provided by a select cohort of individuals. Such dependence may unintentionally result in models that are skewed to reflect the inclinations of these annotators, thereby failing to represent the expectations of the wider population adequately. In this paper, we introduce the Distributional Preference Reward Model (DPRM), a simple yet effective framework to align large language models with a diverse set of human preferences. To this end, we characterize the preferences by a beta distribution, which can dynamically adapt to fluctuations in preference trends. On top of that, we design an optimal-transportation-based loss to calibrate DPRM to align with the preference distribution. Finally, the expected reward is utilized to fine-tune an LLM policy to generate responses favoured by the population. Our experiments show that DPRM significantly enhances the alignment of LLMs with population preference, yielding more accurate, unbiased, and contextually appropriate responses.

We propose a new localized inference algorithm for answering marginalization queries in large graphical models with the correlation decay property. Given a query variable and a large graphical model, we define a much smaller model in a local region around the query variable in the target model so that the marginal distribution of the query variable can be accurately approximated. We introduce two approximation error bounds based on the Dobrushin's comparison theorem and apply our bounds to derive a greedy expansion algorithm that efficiently guides the selection of neighbor nodes for localized inference. We verify our theoretical bounds on various datasets and demonstrate that our localized inference algorithm can provide fast and accurate approximation for large graphical models.

Large foundation models pretrained on raw web-scale data are not readily deployable without additional step of extensive alignment to human preferences. Such alignment is typically done by collecting large amounts of pairwise comparisons from humans ("Do you prefer output A or B?") and learning a reward model or a policy with the Bradley-Terry-Luce (BTL) model as a proxy for a human's underlying implicit preferences. These methods generally suffer from assuming a universal preference shared by all humans, which lacks the flexibility of adapting to plurality of opinions and preferences. In this work, we propose PAL, a framework to model human preference complementary to existing pretraining strategies, which incorporates plurality from the ground up. We propose using the ideal point model as a lens to view alignment using preference comparisons. Together with our novel reformulation and using mixture modeling, our framework captures the plurality of population preferences while simultaneously learning a common preference latent space across different preferences, which can few-shot generalize to new, unseen users. Our approach enables us to use the penultimate-layer representation of large foundation models and simple MLP layers to learn reward functions that are on-par with the existing large state-of-the-art reward models, thereby enhancing efficiency of reward modeling significantly. We show that PAL achieves competitive reward model accuracy compared to strong baselines on 1) Language models with Summary dataset ; 2) Image Generative models with Pick-a-Pic dataset ; 3) A new semisynthetic heterogeneous dataset generated using Anthropic Personas. Finally, our experiments also highlight the shortcoming of current preference datasets that are created using rigid rubrics which wash away heterogeneity, and call for more nuanced data collection approaches.

Diffusion models have achieved significant progress in both image and video generation while still suffering from huge computation costs. As an effective solution, flow matching aims to reflow the diffusion process of diffusion models into a straight line for a few-step and even one-step generation. However, in this paper, we suggest that the original training pipeline of flow matching is not optimal and introduce two techniques to improve it. Firstly, we introduce progressive reflow, which progressively reflows the diffusion models in local timesteps until the whole diffusion progresses, reducing the difficulty of flow matching. Second, we introduce aligned v-prediction, which highlights the importance of direction matching in flow matching over magnitude matching. Experimental results on SDv1.5 and SDXL demonstrate the effectiveness of our method, for example, conducting on SDv1.5 achieves an FID of 10.70 on MSCOCO2014 validation set with only 4 sampling steps, close to our teacher model (32 DDIM steps, FID = 10.05).

Many problems, such as online ad display, can be formulated as online bipartite matching. The crucial challenge lies in the nature of sequentially-revealed online item information, based on which we make irreversible matching decisions at each step. While numerous expert online algorithms have been proposed with bounded worst-case competitive ratios, they may not offer satisfactory performance in average cases. On the other hand, reinforcement learning (RL) has been applied to improve the average performance, but it lacks robustness and can perform arbitrarily poorly. In this paper, we propose a novel RL-based approach to edge-weighted online bipartite matching with robustness guarantees (LOMAR), achieving both good average-case and worst-case performance. The key novelty of LOMAR is a new online switching operation which, based on a judicious condition to hedge against future uncertainties, decides whether to follow the expert's decision or the RL decision for each online item. We prove that for any rhoin[0,1], LOMAR is rho-competitive against any given expert online algorithm. To improve the average performance, we train the RL policy by explicitly considering the online switching operation. Finally, we run empirical experiments to demonstrate the advantages of LOMAR compared to existing baselines. Our code is available at: https://github.com/Ren-Research/LOMAR

The lottery ticket hypothesis posits the existence of ``winning tickets'' within a randomly initialized neural network. Do winning tickets exist for LLMs in fine-tuning scenarios? How can we find such winning tickets? In this paper, we propose KS-Lottery, a method to identify a small subset of LLM parameters highly effective in multilingual fine-tuning. Our key idea is to use Kolmogorov-Smirnov Test to analyze the distribution shift of parameters before and after fine-tuning. We further theoretically prove that KS-Lottery can find the certified winning tickets in the embedding layer, fine-tuning on the found parameters is guaranteed to perform as well as full fine-tuning. Comparing KS-Lottery with other parameter-efficient tuning algorithms on translation tasks, the experimental results show that KS-Lottery finds a much smaller set of parameters for fine-tuning while achieving the comparable performance as full fine-tuning LLM. Surprisingly, we find that fine-tuning 18 tokens' embedding of LLaMA suffices to reach the fine-tuning translation performance. Code and model will be released to the public.

We investigate how pair-wise data augmentation techniques like Mixup affect the sample complexity of finding optimal decision boundaries in a binary linear classification problem. For a family of data distributions with a separability constant kappa, we analyze how well the optimal classifier in terms of training loss aligns with the optimal one in test accuracy (i.e., Bayes optimal classifier). For vanilla training without augmentation, we uncover an interesting phenomenon named the curse of separability. As we increase kappa to make the data distribution more separable, the sample complexity of vanilla training increases exponentially in kappa; perhaps surprisingly, the task of finding optimal decision boundaries becomes harder for more separable distributions. For Mixup training, we show that Mixup mitigates this problem by significantly reducing the sample complexity. To this end, we develop new concentration results applicable to n^2 pair-wise augmented data points constructed from n independent data, by carefully dealing with dependencies between overlapping pairs. Lastly, we study other masking-based Mixup-style techniques and show that they can distort the training loss and make its minimizer converge to a suboptimal classifier in terms of test accuracy.

Predicting simple function classes has been widely used as a testbed for developing theory and understanding of the trained Transformer's in-context learning (ICL) ability. In this paper, we revisit the training of Transformers on linear regression tasks, and different from all the existing literature, we consider a bi-objective prediction task of predicting both the conditional expectation E[Y|X] and the conditional variance Var(Y|X). This additional uncertainty quantification objective provides a handle to (i) better design out-of-distribution experiments to distinguish ICL from in-weight learning (IWL) and (ii) make a better separation between the algorithms with and without using the prior information of the training distribution. Theoretically, we show that the trained Transformer reaches near Bayes-optimum, suggesting the usage of the information of the training distribution. Our method can be extended to other cases. Specifically, with the Transformer's context window S, we prove a generalization bound of mathcal{O}(min{S, T/(n T)}) on n tasks with sequences of length T, providing sharper analysis compared to previous results of mathcal{O}(1/n). Empirically, we illustrate that while the trained Transformer behaves as the Bayes-optimal solution as a natural consequence of supervised training in distribution, it does not necessarily perform a Bayesian inference when facing task shifts, in contrast to the equivalence between these two proposed in many existing literature. We also demonstrate the trained Transformer's ICL ability over covariates shift and prompt-length shift and interpret them as a generalization over a meta distribution.

Generative models inspired by dynamical transport of measure -- such as flows and diffusions -- construct a continuous-time map between two probability densities. Conventionally, one of these is the target density, only accessible through samples, while the other is taken as a simple base density that is data-agnostic. In this work, using the framework of stochastic interpolants, we formalize how to couple the base and the target densities. This enables us to incorporate information about class labels or continuous embeddings to construct dynamical transport maps that serve as conditional generative models. We show that these transport maps can be learned by solving a simple square loss regression problem analogous to the standard independent setting. We demonstrate the usefulness of constructing dependent couplings in practice through experiments in super-resolution and in-painting.

In learned image compression, probabilistic models play an essential role in characterizing the distribution of latent variables. The Gaussian model with mean and scale parameters has been widely used for its simplicity and effectiveness. Probabilistic models with more parameters, such as the Gaussian mixture models, can fit the distribution of latent variables more precisely, but the corresponding complexity will also be higher. To balance between compression performance and complexity, we extend the Gaussian model to the generalized Gaussian model for more flexible latent distribution modeling, introducing only one additional shape parameter, beta, than the Gaussian model. To enhance the performance of the generalized Gaussian model by alleviating the train-test mismatch, we propose improved training methods, including beta-dependent lower bounds for scale parameters and gradient rectification. Our proposed generalized Gaussian model, coupled with the improved training methods, is demonstrated to outperform the Gaussian and Gaussian mixture models on a variety of learned image compression methods.

We investigate composed image retrieval with text feedback. Users gradually look for the target of interest by moving from coarse to fine-grained feedback. However, existing methods merely focus on the latter, i.e., fine-grained search, by harnessing positive and negative pairs during training. This pair-based paradigm only considers the one-to-one distance between a pair of specific points, which is not aligned with the one-to-many coarse-grained retrieval process and compromises the recall rate. In an attempt to fill this gap, we introduce a unified learning approach to simultaneously modeling the coarse- and fine-grained retrieval by considering the multi-grained uncertainty. The key idea underpinning the proposed method is to integrate fine- and coarse-grained retrieval as matching data points with small and large fluctuations, respectively. Specifically, our method contains two modules: uncertainty modeling and uncertainty regularization. (1) The uncertainty modeling simulates the multi-grained queries by introducing identically distributed fluctuations in the feature space. (2) Based on the uncertainty modeling, we further introduce uncertainty regularization to adapt the matching objective according to the fluctuation range. Compared with existing methods, the proposed strategy explicitly prevents the model from pushing away potential candidates in the early stage, and thus improves the recall rate. On the three public datasets, i.e., FashionIQ, Fashion200k, and Shoes, the proposed method has achieved +4.03%, +3.38%, and +2.40% Recall@50 accuracy over a strong baseline, respectively.

Generalizing deep learning models to unknown target domain distribution with low latency has motivated research into test-time training/adaptation (TTT/TTA). Existing approaches often focus on improving test-time training performance under well-curated target domain data. As figured out in this work, many state-of-the-art methods fail to maintain the performance when the target domain is contaminated with strong out-of-distribution (OOD) data, a.k.a. open-world test-time training (OWTTT). The failure is mainly due to the inability to distinguish strong OOD samples from regular weak OOD samples. To improve the robustness of OWTTT we first develop an adaptive strong OOD pruning which improves the efficacy of the self-training TTT method. We further propose a way to dynamically expand the prototypes to represent strong OOD samples for an improved weak/strong OOD data separation. Finally, we regularize self-training with distribution alignment and the combination yields the state-of-the-art performance on 5 OWTTT benchmarks. The code is available at https://github.com/Yushu-Li/OWTTT.

The word embedding space in neural models is skewed, and correcting this can improve task performance. We point out that most approaches for modeling, correcting, and measuring the symmetry of an embedding space implicitly assume that the word frequencies are uniform; in reality, word frequencies follow a highly non-uniform distribution, known as Zipf's law. Surprisingly, simply performing PCA whitening weighted by the empirical word frequency that follows Zipf's law significantly improves task performance, surpassing established baselines. From a theoretical perspective, both our approach and existing methods can be clearly categorized: word representations are distributed according to an exponential family with either uniform or Zipfian base measures. By adopting the latter approach, we can naturally emphasize informative low-frequency words in terms of their vector norm, which becomes evident from the information-geometric perspective, and in terms of the loss functions for imbalanced classification. Additionally, our theory corroborates that popular natural language processing methods, such as skip-gram negative sampling, WhiteningBERT, and headless language models, work well just because their word embeddings encode the empirical word frequency into the underlying probabilistic model.

Understanding the gradient variance of black-box variational inference (BBVI) is a crucial step for establishing its convergence and developing algorithmic improvements. However, existing studies have yet to show that the gradient variance of BBVI satisfies the conditions used to study the convergence of stochastic gradient descent (SGD), the workhorse of BBVI. In this work, we show that BBVI satisfies a matching bound corresponding to the ABC condition used in the SGD literature when applied to smooth and quadratically-growing log-likelihoods. Our results generalize to nonlinear covariance parameterizations widely used in the practice of BBVI. Furthermore, we show that the variance of the mean-field parameterization has provably superior dimensional dependence.

Despite substantial advances in scaling test-time compute, an ongoing debate in the community is how it should be scaled up to enable continued and efficient improvements with scaling. There are largely two approaches: first, distilling successful search or thinking traces; and second, using verification (e.g., 0/1 outcome rewards, reward models, or verifiers) to guide reinforcement learning (RL) and search algorithms. In this paper, we prove that finetuning LLMs with verifier-based (VB) methods based on RL or search is far superior to verifier-free (VF) approaches based on distilling or cloning search traces, given a fixed amount of compute/data budget. Further, we show that as we scale test-time compute (measured as the output token length) and training data, suboptimality of VF methods scales poorly compared to VB when the base pre-trained LLM presents a heterogeneous distribution over correct solution traces (e.g., different lengths, styles, etc.) and admits a non-sharp distribution over rewards on traces sampled from it. We formalize this condition using anti-concentration [Erdos, 1945]. This implies a stronger result that VB methods scale better asymptotically, with the performance gap between VB and VF methods widening as test-time budget grows. We corroborate our theory empirically on both didactic and math reasoning problems with 3/8/32B-sized pre-trained LLMs, where we find verification is crucial for scaling test-time compute.

We develop a rigorous mathematical analysis of zero-shot learning with attributes. In this setting, the goal is to label novel classes with no training data, only detectors for attributes and a description of how those attributes are correlated with the target classes, called the class-attribute matrix. We develop the first non-trivial lower bound on the worst-case error of the best map from attributes to classes for this setting, even with perfect attribute detectors. The lower bound characterizes the theoretical intrinsic difficulty of the zero-shot problem based on the available information -- the class-attribute matrix -- and the bound is practically computable from it. Our lower bound is tight, as we show that we can always find a randomized map from attributes to classes whose expected error is upper bounded by the value of the lower bound. We show that our analysis can be predictive of how standard zero-shot methods behave in practice, including which classes will likely be confused with others.

The proliferation of pretrained models, as a result of advancements in pretraining techniques, has led to the emergence of a vast zoo of publicly available models. Effectively utilizing these resources to obtain models with robust out-of-distribution generalization capabilities for downstream tasks has become a crucial area of research. Previous research has primarily focused on identifying the most powerful models within the model zoo, neglecting to fully leverage the diverse inductive biases contained within. This paper argues that the knowledge contained in weaker models is valuable and presents a method for leveraging the diversity within the model zoo to improve out-of-distribution generalization capabilities. Specifically, we investigate the behaviors of various pretrained models across different domains of downstream tasks by characterizing the variations in their encoded representations in terms of two dimensions: diversity shift and correlation shift. This characterization enables us to propose a new algorithm for integrating diverse pretrained models, not limited to the strongest models, in order to achieve enhanced out-of-distribution generalization performance. Our proposed method demonstrates state-of-the-art empirical results on a variety of datasets, thus validating the benefits of utilizing diverse knowledge.

Test-time adaptation (TTA) aims to adapt a pre-trained model to the target domain in a batch-by-batch manner during inference. While label distributions often exhibit imbalances in real-world scenarios, most previous TTA approaches typically assume that both source and target domain datasets have balanced label distribution. Due to the fact that certain classes appear more frequently in certain domains (e.g., buildings in cities, trees in forests), it is natural that the label distribution shifts as the domain changes. However, we discover that the majority of existing TTA methods fail to address the coexistence of covariate and label shifts. To tackle this challenge, we propose a novel label shift adapter that can be incorporated into existing TTA approaches to deal with label shifts during the TTA process effectively. Specifically, we estimate the label distribution of the target domain to feed it into the label shift adapter. Subsequently, the label shift adapter produces optimal parameters for the target label distribution. By predicting only the parameters for a part of the pre-trained source model, our approach is computationally efficient and can be easily applied, regardless of the model architectures. Through extensive experiments, we demonstrate that integrating our strategy with TTA approaches leads to substantial performance improvements under the joint presence of label and covariate shifts.

The recent success of distributed word representations has led to an increased interest in analyzing the properties of their spatial distribution. Several studies have suggested that contextualized word embedding models do not isotropically project tokens into vector space. However, current methods designed to measure isotropy, such as average random cosine similarity and the partition score, have not been thoroughly analyzed and are not appropriate for measuring isotropy. We propose IsoScore: a novel tool that quantifies the degree to which a point cloud uniformly utilizes the ambient vector space. Using rigorously designed tests, we demonstrate that IsoScore is the only tool available in the literature that accurately measures how uniformly distributed variance is across dimensions in vector space. Additionally, we use IsoScore to challenge a number of recent conclusions in the NLP literature that have been derived using brittle metrics of isotropy. We caution future studies from using existing tools to measure isotropy in contextualized embedding space as resulting conclusions will be misleading or altogether inaccurate.

We propose a new approach for generative modeling based on training a neural network to be idempotent. An idempotent operator is one that can be applied sequentially without changing the result beyond the initial application, namely f(f(z))=f(z). The proposed model f is trained to map a source distribution (e.g, Gaussian noise) to a target distribution (e.g. realistic images) using the following objectives: (1) Instances from the target distribution should map to themselves, namely f(x)=x. We define the target manifold as the set of all instances that f maps to themselves. (2) Instances that form the source distribution should map onto the defined target manifold. This is achieved by optimizing the idempotence term, f(f(z))=f(z) which encourages the range of f(z) to be on the target manifold. Under ideal assumptions such a process provably converges to the target distribution. This strategy results in a model capable of generating an output in one step, maintaining a consistent latent space, while also allowing sequential applications for refinement. Additionally, we find that by processing inputs from both target and source distributions, the model adeptly projects corrupted or modified data back to the target manifold. This work is a first step towards a ``global projector'' that enables projecting any input into a target data distribution.

Continuous latent variables (LVs) are a key ingredient of many generative models, as they allow modelling expressive mixtures with an uncountable number of components. In contrast, probabilistic circuits (PCs) are hierarchical discrete mixtures represented as computational graphs composed of input, sum and product units. Unlike continuous LV models, PCs provide tractable inference but are limited to discrete LVs with categorical (i.e. unordered) states. We bridge these model classes by introducing probabilistic integral circuits (PICs), a new language of computational graphs that extends PCs with integral units representing continuous LVs. In the first place, PICs are symbolic computational graphs and are fully tractable in simple cases where analytical integration is possible. In practice, we parameterise PICs with light-weight neural nets delivering an intractable hierarchical continuous mixture that can be approximated arbitrarily well with large PCs using numerical quadrature. On several distribution estimation benchmarks, we show that such PIC-approximating PCs systematically outperform PCs commonly learned via expectation-maximization or SGD.

Most of the existing Out-Of-Distribution (OOD) detection algorithms depend on single input source: the feature, the logit, or the softmax probability. However, the immense diversity of the OOD examples makes such methods fragile. There are OOD samples that are easy to identify in the feature space while hard to distinguish in the logit space and vice versa. Motivated by this observation, we propose a novel OOD scoring method named Virtual-logit Matching (ViM), which combines the class-agnostic score from feature space and the In-Distribution (ID) class-dependent logits. Specifically, an additional logit representing the virtual OOD class is generated from the residual of the feature against the principal space, and then matched with the original logits by a constant scaling. The probability of this virtual logit after softmax is the indicator of OOD-ness. To facilitate the evaluation of large-scale OOD detection in academia, we create a new OOD dataset for ImageNet-1K, which is human-annotated and is 8.8x the size of existing datasets. We conducted extensive experiments, including CNNs and vision transformers, to demonstrate the effectiveness of the proposed ViM score. In particular, using the BiT-S model, our method gets an average AUROC 90.91% on four difficult OOD benchmarks, which is 4% ahead of the best baseline. Code and dataset are available at https://github.com/haoqiwang/vim.

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.

Given a set of dissimilarity measurements amongst data points, determining what metric representation is most "consistent" with the input measurements or the metric that best captures the relevant geometric features of the data is a key step in many machine learning algorithms. Existing methods are restricted to specific kinds of metrics or small problem sizes because of the large number of metric constraints in such problems. In this paper, we provide an active set algorithm, Project and Forget, that uses Bregman projections, to solve metric constrained problems with many (possibly exponentially) inequality constraints. We provide a theoretical analysis of Project and Forget and prove that our algorithm converges to the global optimal solution and that the L_2 distance of the current iterate to the optimal solution decays asymptotically at an exponential rate. We demonstrate that using our method we can solve large problem instances of three types of metric constrained problems: general weight correlation clustering, metric nearness, and metric learning; in each case, out-performing the state of the art methods with respect to CPU times and problem sizes.

Quantized neural networks typically require smaller memory footprints and lower computation complexity, which is crucial for efficient deployment. However, quantization inevitably leads to a distribution divergence from the original network, which generally degrades the performance. To tackle this issue, massive efforts have been made, but most existing approaches lack statistical considerations and depend on several manual configurations. In this paper, we present an adaptive-mapping quantization method to learn an optimal latent sub-distribution that is inherent within models and smoothly approximated with a concrete Gaussian Mixture (GM). In particular, the network weights are projected in compliance with the GM-approximated sub-distribution. This sub-distribution evolves along with the weight update in a co-tuning schema guided by the direct task-objective optimization. Sufficient experiments on image classification and object detection over various modern architectures demonstrate the effectiveness, generalization property, and transferability of the proposed method. Besides, an efficient deployment flow for the mobile CPU is developed, achieving up to 7.46times inference acceleration on an octa-core ARM CPU. Our codes have been publicly released at https://github.com/RunpeiDong/DGMS.

We introduce a new family of physics-inspired generative models termed PFGM++ that unifies diffusion models and Poisson Flow Generative Models (PFGM). These models realize generative trajectories for N dimensional data by embedding paths in N{+}D dimensional space while still controlling the progression with a simple scalar norm of the D additional variables. The new models reduce to PFGM when D{=}1 and to diffusion models when D{to}infty. The flexibility of choosing D allows us to trade off robustness against rigidity as increasing D results in more concentrated coupling between the data and the additional variable norms. We dispense with the biased large batch field targets used in PFGM and instead provide an unbiased perturbation-based objective similar to diffusion models. To explore different choices of D, we provide a direct alignment method for transferring well-tuned hyperparameters from diffusion models (D{to} infty) to any finite D values. Our experiments show that models with finite D can be superior to previous state-of-the-art diffusion models on CIFAR-10/FFHQ 64{times}64 datasets, with FID scores of 1.91/2.43 when D{=}2048/128. In class-conditional setting, D{=}2048 yields current state-of-the-art FID of 1.74 on CIFAR-10. In addition, we demonstrate that models with smaller D exhibit improved robustness against modeling errors. Code is available at https://github.com/Newbeeer/pfgmpp

The ability for a machine learning model to cope with differences in training and deployment conditions--e.g. in the presence of distribution shift or the generalization to new classes altogether--is crucial for real-world use cases. However, most empirical work in this area has focused on the image domain with artificial benchmarks constructed to measure individual aspects of generalization. We present BIRB, a complex benchmark centered on the retrieval of bird vocalizations from passively-recorded datasets given focal recordings from a large citizen science corpus available for training. We propose a baseline system for this collection of tasks using representation learning and a nearest-centroid search. Our thorough empirical evaluation and analysis surfaces open research directions, suggesting that BIRB fills the need for a more realistic and complex benchmark to drive progress on robustness to distribution shifts and generalization of ML models.

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.

Training neural networks requires increasing amounts of memory. Parameter sharing can reduce memory and communication costs, but existing methods assume networks have many identical layers and utilize hand-crafted sharing strategies that fail to generalize. We introduce Neural Parameter Allocation Search (NPAS), a novel task where the goal is to train a neural network given an arbitrary, fixed parameter budget. NPAS covers both low-budget regimes, which produce compact networks, as well as a novel high-budget regime, where additional capacity can be added to boost performance without increasing inference FLOPs. To address NPAS, we introduce Shapeshifter Networks (SSNs), which automatically learn where and how to share parameters in a network to support any parameter budget without requiring any changes to the architecture or loss function. NPAS and SSNs provide a complete framework for addressing generalized parameter sharing, and can also be combined with prior work for additional performance gains. We demonstrate the effectiveness of our approach using nine network architectures across four diverse tasks, including ImageNet classification and transformers.

Distribution inference, sometimes called property inference, infers statistical properties about a training set from access to a model trained on that data. Distribution inference attacks can pose serious risks when models are trained on private data, but are difficult to distinguish from the intrinsic purpose of statistical machine learning -- namely, to produce models that capture statistical properties about a distribution. Motivated by Yeom et al.'s membership inference framework, we propose a formal definition of distribution inference attacks that is general enough to describe a broad class of attacks distinguishing between possible training distributions. We show how our definition captures previous ratio-based property inference attacks as well as new kinds of attack including revealing the average node degree or clustering coefficient of a training graph. To understand distribution inference risks, we introduce a metric that quantifies observed leakage by relating it to the leakage that would occur if samples from the training distribution were provided directly to the adversary. We report on a series of experiments across a range of different distributions using both novel black-box attacks and improved versions of the state-of-the-art white-box attacks. Our results show that inexpensive attacks are often as effective as expensive meta-classifier attacks, and that there are surprising asymmetries in the effectiveness of attacks. Code is available at https://github.com/iamgroot42/FormEstDistRisks

Aligning generative models with human preference via RLHF typically suffers from overoptimization, where an imperfectly learned reward model can misguide the generative model to output undesired responses. We investigate this problem in a principled manner by identifying the source of the misalignment as a form of distributional shift and uncertainty in learning human preferences. To mitigate overoptimization, we first propose a theoretical algorithm that chooses the best policy for an adversarially chosen reward model; one that simultaneously minimizes the maximum likelihood estimation of the loss and a reward penalty term. Here, the reward penalty term is introduced to prevent the policy from choosing actions with spurious high proxy rewards, resulting in provable sample efficiency of the algorithm under a partial coverage style condition. Moving from theory to practice, the proposed algorithm further enjoys an equivalent but surprisingly easy-to-implement reformulation. Using the equivalence between reward models and the corresponding optimal policy, the algorithm features a simple objective that combines: (i) a preference optimization loss that directly aligns the policy with human preference, and (ii) a supervised learning loss that explicitly imitates the policy with a (suitable) baseline distribution. In the context of aligning large language models (LLM), this objective fuses the direct preference optimization (DPO) loss with the supervised fune-tuning (SFT) loss to help mitigate the overoptimization towards undesired responses, for which we name the algorithm Regularized Preference Optimization (RPO). Experiments of aligning LLMs demonstrate the improved performance of RPO compared with DPO baselines. Our work sheds light on the interplay between preference optimization and SFT in tuning LLMs with both theoretical guarantees and empirical evidence.

We propose a new method for generating realistic datasets with distribution shifts using any decoder-based generative model. Our approach systematically creates datasets with varying intensities of distribution shifts, facilitating a comprehensive analysis of model performance degradation. We then use these generated datasets to evaluate the performance of various commonly used networks and observe a consistent decline in performance with increasing shift intensity, even when the effect is almost perceptually unnoticeable to the human eye. We see this degradation even when using data augmentations. We also find that enlarging the training dataset beyond a certain point has no effect on the robustness and that stronger inductive biases increase robustness.

We present a new zero-shot dense retrieval (ZeroDR) method, COCO-DR, to improve the generalization ability of dense retrieval by combating the distribution shifts between source training tasks and target scenarios. To mitigate the impact of document differences, COCO-DR continues pretraining the language model on the target corpora to adapt the model to target distributions via COtinuous COtrastive learning. To prepare for unseen target queries, COCO-DR leverages implicit Distributionally Robust Optimization (iDRO) to reweight samples from different source query clusters for improving model robustness over rare queries during fine-tuning. COCO-DR achieves superior average performance on BEIR, the zero-shot retrieval benchmark. At BERT Base scale, COCO-DR Base outperforms other ZeroDR models with 60x larger size. At BERT Large scale, COCO-DR Large outperforms the giant GPT-3 embedding model which has 500x more parameters. Our analysis show the correlation between COCO-DR's effectiveness in combating distribution shifts and improving zero-shot accuracy. Our code and model can be found at https://github.com/OpenMatch/COCO-DR.

Generative models have achieved remarkable success in image, video, and text domains. Inspired by this, researchers have explored utilizing generative models to generate neural network parameters. However, these efforts have been limited by the parameter size and the practicality of generating high-performance parameters. In this paper, we propose COND P-DIFF, a novel approach that demonstrates the feasibility of controllable high-performance parameter generation, particularly for LoRA (Low-Rank Adaptation) weights, during the fine-tuning process. Specifically, we employ an autoencoder to extract efficient latent representations for parameters. We then train a conditional latent diffusion model to synthesize high-performing model parameters from random noise based on specific task conditions. Experimental results in both computer vision and natural language processing domains consistently demonstrate that COND P-DIFF can generate high-performance parameters conditioned on the given task. Moreover, we observe that the parameter distribution generated by COND P-DIFF exhibits differences compared to the distribution obtained through normal optimization methods, indicating a certain level of generalization capability. Our work paves the way for further exploration of condition-driven parameter generation, offering a promising direction for task-specific adaptation of neural networks.

Moment restrictions and their conditional counterparts emerge in many areas of machine learning and statistics ranging from causal inference to reinforcement learning. Estimators for these tasks, generally called methods of moments, include the prominent generalized method of moments (GMM) which has recently gained attention in causal inference. GMM is a special case of the broader family of empirical likelihood estimators which are based on approximating a population distribution by means of minimizing a varphi-divergence to an empirical distribution. However, the use of varphi-divergences effectively limits the candidate distributions to reweightings of the data samples. We lift this long-standing limitation and provide a method of moments that goes beyond data reweighting. This is achieved by defining an empirical likelihood estimator based on maximum mean discrepancy which we term the kernel method of moments (KMM). We provide a variant of our estimator for conditional moment restrictions and show that it is asymptotically first-order optimal for such problems. Finally, we show that our method achieves competitive performance on several conditional moment restriction tasks.

A retrieval model should not only interpolate the training data but also extrapolate well to the queries that are different from the training data. While neural retrieval models have demonstrated impressive performance on ad-hoc search benchmarks, we still know little about how they perform in terms of interpolation and extrapolation. In this paper, we demonstrate the importance of separately evaluating the two capabilities of neural retrieval models. Firstly, we examine existing ad-hoc search benchmarks from the two perspectives. We investigate the distribution of training and test data and find a considerable overlap in query entities, query intent, and relevance labels. This finding implies that the evaluation on these test sets is biased toward interpolation and cannot accurately reflect the extrapolation capacity. Secondly, we propose a novel evaluation protocol to separately evaluate the interpolation and extrapolation performance on existing benchmark datasets. It resamples the training and test data based on query similarity and utilizes the resampled dataset for training and evaluation. Finally, we leverage the proposed evaluation protocol to comprehensively revisit a number of widely-adopted neural retrieval models. Results show models perform differently when moving from interpolation to extrapolation. For example, representation-based retrieval models perform almost as well as interaction-based retrieval models in terms of interpolation but not extrapolation. Therefore, it is necessary to separately evaluate both interpolation and extrapolation performance and the proposed resampling method serves as a simple yet effective evaluation tool for future IR studies.

We investigate the space of weights spanned by a large collection of customized diffusion models. We populate this space by creating a dataset of over 60,000 models, each of which is a base model fine-tuned to insert a different person's visual identity. We model the underlying manifold of these weights as a subspace, which we term weights2weights. We demonstrate three immediate applications of this space -- sampling, editing, and inversion. First, as each point in the space corresponds to an identity, sampling a set of weights from it results in a model encoding a novel identity. Next, we find linear directions in this space corresponding to semantic edits of the identity (e.g., adding a beard). These edits persist in appearance across generated samples. Finally, we show that inverting a single image into this space reconstructs a realistic identity, even if the input image is out of distribution (e.g., a painting). Our results indicate that the weight space of fine-tuned diffusion models behaves as an interpretable latent space of identities.

Learning representations that generalize under distribution shifts is critical for building robust machine learning models. However, despite significant efforts in recent years, algorithmic advances in this direction have been limited. In this work, we seek to understand the fundamental difficulty of out-of-distribution generalization with deep neural networks. We first empirically show that perhaps surprisingly, even allowing a neural network to explicitly fit the representations obtained from a teacher network that can generalize out-of-distribution is insufficient for the generalization of the student network. Then, by a theoretical study of two-layer ReLU networks optimized by stochastic gradient descent (SGD) under a structured feature model, we identify a fundamental yet unexplored feature learning proclivity of neural networks, feature contamination: neural networks can learn uncorrelated features together with predictive features, resulting in generalization failure under distribution shifts. Notably, this mechanism essentially differs from the prevailing narrative in the literature that attributes the generalization failure to spurious correlations. Overall, our results offer new insights into the non-linear feature learning dynamics of neural networks and highlight the necessity of considering inductive biases in out-of-distribution generalization.

The rise in internet usage has led to the generation of massive amounts of data, resulting in the adoption of various supervised and semi-supervised machine learning algorithms, which can effectively utilize the colossal amount of data to train models. However, before deploying these models in the real world, these must be strictly evaluated on performance measures like worst-case recall and satisfy constraints such as fairness. We find that current state-of-the-art empirical techniques offer sub-optimal performance on these practical, non-decomposable performance objectives. On the other hand, the theoretical techniques necessitate training a new model from scratch for each performance objective. To bridge the gap, we propose SelMix, a selective mixup-based inexpensive fine-tuning technique for pre-trained models, to optimize for the desired objective. The core idea of our framework is to determine a sampling distribution to perform a mixup of features between samples from particular classes such that it optimizes the given objective. We comprehensively evaluate our technique against the existing empirical and theoretically principled methods on standard benchmark datasets for imbalanced classification. We find that proposed SelMix fine-tuning significantly improves the performance for various practical non-decomposable objectives across benchmarks.

Instance embeddings are an efficient and versatile image representation that facilitates applications like recognition, verification, retrieval, and clustering. Many metric learning methods represent the input as a single point in the embedding space. Often the distance between points is used as a proxy for match confidence. However, this can fail to represent uncertainty arising when the input is ambiguous, e.g., due to occlusion or blurriness. This work addresses this issue and explicitly models the uncertainty by hedging the location of each input in the embedding space. We introduce the hedged instance embedding (HIB) in which embeddings are modeled as random variables and the model is trained under the variational information bottleneck principle. Empirical results on our new N-digit MNIST dataset show that our method leads to the desired behavior of hedging its bets across the embedding space upon encountering ambiguous inputs. This results in improved performance for image matching and classification tasks, more structure in the learned embedding space, and an ability to compute a per-exemplar uncertainty measure that is correlated with downstream performance.

Large datasets have become commonplace in NLP research. However, the increased emphasis on data quantity has made it challenging to assess the quality of data. We introduce Data Maps---a model-based tool to characterize and diagnose datasets. We leverage a largely ignored source of information: the behavior of the model on individual instances during training (training dynamics) for building data maps. This yields two intuitive measures for each example---the model's confidence in the true class, and the variability of this confidence across epochs---obtained in a single run of training. Experiments across four datasets show that these model-dependent measures reveal three distinct regions in the data map, each with pronounced characteristics. First, our data maps show the presence of "ambiguous" regions with respect to the model, which contribute the most towards out-of-distribution generalization. Second, the most populous regions in the data are "easy to learn" for the model, and play an important role in model optimization. Finally, data maps uncover a region with instances that the model finds "hard to learn"; these often correspond to labeling errors. Our results indicate that a shift in focus from quantity to quality of data could lead to robust models and improved out-of-distribution generalization.

We study the design of loss functions for click-through rates (CTR) to optimize (social) welfare in advertising auctions. Existing works either only focus on CTR predictions without consideration of business objectives (e.g., welfare) in auctions or assume that the distribution over the participants' expected cost-per-impression (eCPM) is known a priori, then use various additional assumptions on the parametric form of the distribution to derive loss functions for predicting CTRs. In this work, we bring back the welfare objectives of ad auctions into CTR predictions and propose a novel weighted rankloss to train the CTR model. Compared to existing literature, our approach provides a provable guarantee on welfare but without assumptions on the eCPMs' distribution while also avoiding the intractability of naively applying existing learning-to-rank methods. Further, we propose a theoretically justifiable technique for calibrating the losses using labels generated from a teacher network, only assuming that the teacher network has bounded ell_2 generalization error. Finally, we demonstrate the advantages of the proposed loss on synthetic and real-world data.

The capability of the traditional semi-supervised learning (SSL) methods is far from real-world application due to severely biased pseudo-labels caused by (1) class imbalance and (2) class distribution mismatch between labeled and unlabeled data. This paper addresses such a relatively under-explored problem. First, we propose a general pseudo-labeling framework that class-adaptively blends the semantic pseudo-label from a similarity-based classifier to the linear one from the linear classifier, after making the observation that both types of pseudo-labels have complementary properties in terms of bias. We further introduce a novel semantic alignment loss to establish balanced feature representation to reduce the biased predictions from the classifier. We term the whole framework as Distribution-Aware Semantics-Oriented (DASO) Pseudo-label. We conduct extensive experiments in a wide range of imbalanced benchmarks: CIFAR10/100-LT, STL10-LT, and large-scale long-tailed Semi-Aves with open-set class, and demonstrate that, the proposed DASO framework reliably improves SSL learners with unlabeled data especially when both (1) class imbalance and (2) distribution mismatch dominate.