Daily Papers

This study introduces De-DSI, a novel framework that fuses large language models (LLMs) with genuine decentralization for information retrieval, particularly employing the differentiable search index (DSI) concept in a decentralized setting. Focused on efficiently connecting novel user queries with document identifiers without direct document access, De-DSI operates solely on query-docid pairs. To enhance scalability, an ensemble of DSI models is introduced, where the dataset is partitioned into smaller shards for individual model training. This approach not only maintains accuracy by reducing the number of data each model needs to handle but also facilitates scalability by aggregating outcomes from multiple models. This aggregation uses a beam search to identify top docids and applies a softmax function for score normalization, selecting documents with the highest scores for retrieval. The decentralized implementation demonstrates that retrieval success is comparable to centralized methods, with the added benefit of the possibility of distributing computational complexity across the network. This setup also allows for the retrieval of multimedia items through magnet links, eliminating the need for platforms or intermediaries.

The Differentiable Search Index (DSI) is an emerging paradigm for information retrieval. Unlike traditional retrieval architectures where index and retrieval are two different and separate components, DSI uses a single transformer model to perform both indexing and retrieval. In this paper, we identify and tackle an important issue of current DSI models: the data distribution mismatch that occurs between the DSI indexing and retrieval processes. Specifically, we argue that, at indexing, current DSI methods learn to build connections between the text of long documents and the identifier of the documents, but then retrieval of document identifiers is based on queries that are commonly much shorter than the indexed documents. This problem is further exacerbated when using DSI for cross-lingual retrieval, where document text and query text are in different languages. To address this fundamental problem of current DSI models, we propose a simple yet effective indexing framework for DSI, called DSI-QG. When indexing, DSI-QG represents documents with a number of potentially relevant queries generated by a query generation model and re-ranked and filtered by a cross-encoder ranker. The presence of these queries at indexing allows the DSI models to connect a document identifier to a set of queries, hence mitigating data distribution mismatches present between the indexing and the retrieval phases. Empirical results on popular mono-lingual and cross-lingual passage retrieval datasets show that DSI-QG significantly outperforms the original DSI model.

Recently, a new paradigm called Differentiable Search Index (DSI) has been proposed for document retrieval, wherein a sequence-to-sequence model is learned to directly map queries to relevant document identifiers. The key idea behind DSI is to fully parameterize traditional ``index-retrieve'' pipelines within a single neural model, by encoding all documents in the corpus into the model parameters. In essence, DSI needs to resolve two major questions: (1) how to assign an identifier to each document, and (2) how to learn the associations between a document and its identifier. In this work, we propose a Semantic-Enhanced DSI model (SE-DSI) motivated by Learning Strategies in the area of Cognitive Psychology. Our approach advances original DSI in two ways: (1) For the document identifier, we take inspiration from Elaboration Strategies in human learning. Specifically, we assign each document an Elaborative Description based on the query generation technique, which is more meaningful than a string of integers in the original DSI; and (2) For the associations between a document and its identifier, we take inspiration from Rehearsal Strategies in human learning. Specifically, we select fine-grained semantic features from a document as Rehearsal Contents to improve document memorization. Both the offline and online experiments show improved retrieval performance over prevailing baselines.

In this paper, we demonstrate that information retrieval can be accomplished with a single Transformer, in which all information about the corpus is encoded in the parameters of the model. To this end, we introduce the Differentiable Search Index (DSI), a new paradigm that learns a text-to-text model that maps string queries directly to relevant docids; in other words, a DSI model answers queries directly using only its parameters, dramatically simplifying the whole retrieval process. We study variations in how documents and their identifiers are represented, variations in training procedures, and the interplay between models and corpus sizes. Experiments demonstrate that given appropriate design choices, DSI significantly outperforms strong baselines such as dual encoder models. Moreover, DSI demonstrates strong generalization capabilities, outperforming a BM25 baseline in a zero-shot setup.

Latent factor models are the driving forces of the state-of-the-art recommender systems, with an important insight of vectorizing raw input features into dense embeddings. The dimensions of different feature embeddings are often set to a same value empirically, which limits the predictive performance of latent factor models. Existing works have proposed heuristic or reinforcement learning-based methods to search for mixed feature embedding dimensions. For efficiency concern, these methods typically choose embedding dimensions from a restricted set of candidate dimensions. However, this restriction will hurt the flexibility of dimension selection, leading to suboptimal performance of search results. In this paper, we propose Differentiable Neural Input Search (DNIS), a method that searches for mixed feature embedding dimensions in a more flexible space through continuous relaxation and differentiable optimization. The key idea is to introduce a soft selection layer that controls the significance of each embedding dimension, and optimize this layer according to model's validation performance. DNIS is model-agnostic and thus can be seamlessly incorporated with existing latent factor models for recommendation. We conduct experiments with various architectures of latent factor models on three public real-world datasets for rating prediction, Click-Through-Rate (CTR) prediction, and top-k item recommendation. The results demonstrate that our method achieves the best predictive performance compared with existing neural input search approaches with fewer embedding parameters and less time cost.

Differentiable ARchiTecture Search (DARTS) is one of the most trending Neural Architecture Search (NAS) methods. It drastically reduces search cost by resorting to weight-sharing. However, it also dramatically reduces the search space, thus excluding potential promising architectures. In this article, we propose D-DARTS, a solution that addresses this problem by nesting neural networks at the cell level instead of using weight-sharing to produce more diversified and specialized architectures. Moreover, we introduce a novel algorithm that can derive deeper architectures from a few trained cells, increasing performance and saving computation time. In addition, we also present an alternative search space (DARTOpti) in which we optimize existing handcrafted architectures (e.g., ResNet) rather than starting from scratch. This approach is accompanied by a novel metric that measures the distance between architectures inside our custom search space. Our solution reaches competitive performance on multiple computer vision tasks. Code and pretrained models can be accessed at https://github.com/aheuillet/D-DARTS.

Differentiable Neural Architecture Search is one of the most popular Neural Architecture Search (NAS) methods for its search efficiency and simplicity, accomplished by jointly optimizing the model weight and architecture parameters in a weight-sharing supernet via gradient-based algorithms. At the end of the search phase, the operations with the largest architecture parameters will be selected to form the final architecture, with the implicit assumption that the values of architecture parameters reflect the operation strength. While much has been discussed about the supernet's optimization, the architecture selection process has received little attention. We provide empirical and theoretical analysis to show that the magnitude of architecture parameters does not necessarily indicate how much the operation contributes to the supernet's performance. We propose an alternative perturbation-based architecture selection that directly measures each operation's influence on the supernet. We re-evaluate several differentiable NAS methods with the proposed architecture selection and find that it is able to extract significantly improved architectures from the underlying supernets consistently. Furthermore, we find that several failure modes of DARTS can be greatly alleviated with the proposed selection method, indicating that much of the poor generalization observed in DARTS can be attributed to the failure of magnitude-based architecture selection rather than entirely the optimization of its supernet.

Differentiable architecture search (DARTS) is an effective method for data-driven neural network design based on solving a bilevel optimization problem. Despite its success in many architecture search tasks, there are still some concerns about the accuracy of first-order DARTS and the efficiency of the second-order DARTS. In this paper, we formulate a single level alternative and a relaxed architecture search (RARTS) method that utilizes the whole dataset in architecture learning via both data and network splitting, without involving mixed second derivatives of the corresponding loss functions like DARTS. In our formulation of network splitting, two networks with different but related weights cooperate in search of a shared architecture. The advantage of RARTS over DARTS is justified by a convergence theorem and an analytically solvable model. Moreover, RARTS outperforms DARTS and its variants in accuracy and search efficiency, as shown in adequate experimental results. For the task of searching topological architecture, i.e., the edges and the operations, RARTS obtains a higher accuracy and 60\% reduction of computational cost than second-order DARTS on CIFAR-10. RARTS continues to out-perform DARTS upon transfer to ImageNet and is on par with recent variants of DARTS even though our innovation is purely on the training algorithm without modifying search space. For the task of searching width, i.e., the number of channels in convolutional layers, RARTS also outperforms the traditional network pruning benchmarks. Further experiments on the public architecture search benchmark like NATS-Bench also support the preeminence of RARTS.

DARTS search space (DSS) has become a canonical benchmark for NAS whereas some emerging works pointed out the issue of narrow accuracy range and claimed it would hurt the method ranking. We observe some recent studies already suffer from this issue that overshadows the meaning of scores. In this work, we first propose and orchestrate a suite of improvements to frame a larger and harder DSS, termed LHD, while retaining high efficiency in search. We step forward to renovate a LHD-based new benchmark, taking care of both discernibility and accessibility. Specifically, we re-implement twelve baselines and evaluate them across twelve conditions by combining two underexpolored influential factors: transductive robustness and discretization policy, to reasonably construct a benchmark upon multi-condition evaluation. Considering that the tabular benchmarks are always insufficient to adequately evaluate the methods of neural architecture search (NAS), our work can serve as a crucial basis for the future progress of NAS. https://github.com/chaoji90/LHD

Neural Architecture Search (NAS) has been a source of dramatic improvements in neural network design, with recent results meeting or exceeding the performance of hand-tuned architectures. However, our understanding of how to represent the search space for neural net architectures and how to search that space efficiently are both still in their infancy. We have performed an in-depth analysis to identify limitations in a widely used search space and a recent architecture search method, Differentiable Architecture Search (DARTS). These findings led us to introduce novel network blocks with a more general, balanced, and consistent design; a better-optimized Cosine Power Annealing learning rate schedule; and other improvements. Our resulting sharpDARTS search is 50% faster with a 20-30% relative improvement in final model error on CIFAR-10 when compared to DARTS. Our best single model run has 1.93% (1.98+/-0.07) validation error on CIFAR-10 and 5.5% error (5.8+/-0.3) on the recently released CIFAR-10.1 test set. To our knowledge, both are state of the art for models of similar size. This model also generalizes competitively to ImageNet at 25.1% top-1 (7.8% top-5) error. We found improvements for existing search spaces but does DARTS generalize to new domains? We propose Differentiable Hyperparameter Grid Search and the HyperCuboid search space, which are representations designed to leverage DARTS for more general parameter optimization. Here we find that DARTS fails to generalize when compared against a human's one shot choice of models. We look back to the DARTS and sharpDARTS search spaces to understand why, and an ablation study reveals an unusual generalization gap. We finally propose Max-W regularization to solve this problem, which proves significantly better than the handmade design. Code will be made available.

There has been a large literature of neural architecture search, but most existing work made use of heuristic rules that largely constrained the search flexibility. In this paper, we first relax these manually designed constraints and enlarge the search space to contain more than 10^{160} candidates. In the new space, most existing differentiable search methods can fail dramatically. We then propose a novel algorithm named Gradual One-Level Differentiable Neural Architecture Search (GOLD-NAS) which introduces a variable resource constraint to one-level optimization so that the weak operators are gradually pruned out from the super-network. In standard image classification benchmarks, GOLD-NAS can find a series of Pareto-optimal architectures within a single search procedure. Most of the discovered architectures were never studied before, yet they achieve a nice tradeoff between recognition accuracy and model complexity. We believe the new space and search algorithm can advance the search of differentiable NAS.

We study the problem of efficiently generating differentially private synthetic data that approximate the statistical properties of an underlying sensitive dataset. In recent years, there has been a growing line of work that approaches this problem using first-order optimization techniques. However, such techniques are restricted to optimizing differentiable objectives only, severely limiting the types of analyses that can be conducted. For example, first-order mechanisms have been primarily successful in approximating statistical queries only in the form of marginals for discrete data domains. In some cases, one can circumvent such issues by relaxing the task's objective to maintain differentiability. However, even when possible, these approaches impose a fundamental limitation in which modifications to the minimization problem become additional sources of error. Therefore, we propose Private-GSD, a private genetic algorithm based on zeroth-order optimization heuristics that do not require modifying the original objective. As a result, it avoids the aforementioned limitations of first-order optimization. We empirically evaluate Private-GSD against baseline algorithms on data derived from the American Community Survey across a variety of statistics--otherwise known as statistical queries--both for discrete and real-valued attributes. We show that Private-GSD outperforms the state-of-the-art methods on non-differential queries while matching accuracy in approximating differentiable ones.

Differentiable architecture search (DARTS) yields highly efficient gradient-based neural architecture search (NAS) by relaxing the discrete operation selection to optimize continuous architecture parameters that maps NAS from the discrete optimization to a continuous problem. DARTS then remaps the relaxed supernet back to the discrete space by one-off post-search pruning to obtain the final architecture (finalnet). Some emerging works argue that this remap is inherently prone to mismatch the network between training and evaluation which leads to performance discrepancy and even model collapse in extreme cases. We propose to close the gap between the relaxed supernet in training and the pruned finalnet in evaluation through utilizing small temperature to sparsify the continuous distribution in the training phase. To this end, we first formulate sparse-noisy softmax to get around gradient saturation. We then propose an exponential temperature schedule to better control the outbound distribution and elaborate an entropy-based adaptive scheme to finally achieve the enhancement. We conduct extensive experiments to verify the efficiency and efficacy of our method.

Differentiable Architecture Search (DARTS) is a simple yet efficient Neural Architecture Search (NAS) method. During the search stage, DARTS trains a supernet by jointly optimizing architecture parameters and network parameters. During the evaluation stage, DARTS discretizes the supernet to derive the optimal architecture based on architecture parameters. However, recent research has shown that during the training process, the supernet tends to converge towards sharp minima rather than flat minima. This is evidenced by the higher sharpness of the loss landscape of the supernet, which ultimately leads to a performance gap between the supernet and the optimal architecture. In this paper, we propose Self-Distillation Differentiable Neural Architecture Search (SD-DARTS) to alleviate the discretization gap. We utilize self-distillation to distill knowledge from previous steps of the supernet to guide its training in the current step, effectively reducing the sharpness of the supernet's loss and bridging the performance gap between the supernet and the optimal architecture. Furthermore, we introduce the concept of voting teachers, where multiple previous supernets are selected as teachers, and their output probabilities are aggregated through voting to obtain the final teacher prediction. Experimental results on real datasets demonstrate the advantages of our novel self-distillation-based NAS method compared to state-of-the-art alternatives.

Turing machine and decision tree have developed independently for a long time. With the recent development of differentiable models, there is an intersection between them. Neural turing machine(NTM) opens door for the memory network. It use differentiable attention mechanism to read/write external memory bank. Differentiable forest brings differentiable properties to classical decision tree. In this short note, we show the deep connection between these two models. That is: differentiable forest is a special case of NTM. Differentiable forest is actually decision tree based neural turing machine. Based on this deep connection, we propose a response augmented differential forest (RaDF). The controller of RaDF is differentiable forest, the external memory of RaDF are response vectors which would be read/write by leaf nodes.

Albeit being a prevalent architecture searching approach, differentiable architecture search (DARTS) is largely hindered by its substantial memory cost since the entire supernet resides in the memory. This is where the single-path DARTS comes in, which only chooses a single-path submodel at each step. While being memory-friendly, it also comes with low computational costs. Nonetheless, we discover a critical issue of single-path DARTS that has not been primarily noticed. Namely, it also suffers from severe performance collapse since too many parameter-free operations like skip connections are derived, just like DARTS does. In this paper, we propose a new algorithm called RObustifying Memory-Efficient NAS (ROME) to give a cure. First, we disentangle the topology search from the operation search to make searching and evaluation consistent. We then adopt Gumbel-Top2 reparameterization and gradient accumulation to robustify the unwieldy bi-level optimization. We verify ROME extensively across 15 benchmarks to demonstrate its effectiveness and robustness.

Differentiable architecture search (DARTS) provided a fast solution in finding effective network architectures, but suffered from large memory and computing overheads in jointly training a super-network and searching for an optimal architecture. In this paper, we present a novel approach, namely, Partially-Connected DARTS, by sampling a small part of super-network to reduce the redundancy in exploring the network space, thereby performing a more efficient search without comprising the performance. In particular, we perform operation search in a subset of channels while bypassing the held out part in a shortcut. This strategy may suffer from an undesired inconsistency on selecting the edges of super-net caused by sampling different channels. We alleviate it using edge normalization, which adds a new set of edge-level parameters to reduce uncertainty in search. Thanks to the reduced memory cost, PC-DARTS can be trained with a larger batch size and, consequently, enjoys both faster speed and higher training stability. Experimental results demonstrate the effectiveness of the proposed method. Specifically, we achieve an error rate of 2.57% on CIFAR10 with merely 0.1 GPU-days for architecture search, and a state-of-the-art top-1 error rate of 24.2% on ImageNet (under the mobile setting) using 3.8 GPU-days for search. Our code has been made available at: https://github.com/yuhuixu1993/PC-DARTS.

Embedding index that enables fast approximate nearest neighbor(ANN) search, serves as an indispensable component for state-of-the-art deep retrieval systems. Traditional approaches, often separating the two steps of embedding learning and index building, incur additional indexing time and decayed retrieval accuracy. In this paper, we propose a novel method called Poeem, which stands for product quantization based embedding index jointly trained with deep retrieval model, to unify the two separate steps within an end-to-end training, by utilizing a few techniques including the gradient straight-through estimator, warm start strategy, optimal space decomposition and Givens rotation. Extensive experimental results show that the proposed method not only improves retrieval accuracy significantly but also reduces the indexing time to almost none. We have open sourced our approach for the sake of comparison and reproducibility.

In the past few years, Differentiable Neural Architecture Search (DNAS) rapidly imposed itself as the trending approach to automate the discovery of deep neural network architectures. This rise is mainly due to the popularity of DARTS, one of the first major DNAS methods. In contrast with previous works based on Reinforcement Learning or Evolutionary Algorithms, DNAS is faster by several orders of magnitude and uses fewer computational resources. In this comprehensive survey, we focus specifically on DNAS and review recent approaches in this field. Furthermore, we propose a novel challenge-based taxonomy to classify DNAS methods. We also discuss the contributions brought to DNAS in the past few years and its impact on the global NAS field. Finally, we conclude by giving some insights into future research directions for the DNAS field.

Logic synthesis, a critical stage in electronic design automation (EDA), optimizes gate-level circuits to minimize power consumption and area occupancy in integrated circuits (ICs). Traditional logic synthesis tools rely on human-designed heuristics, often yielding suboptimal results. Although differentiable architecture search (DAS) has shown promise in generating circuits from truth tables, it faces challenges such as high computational complexity, convergence to local optima, and extensive hyperparameter tuning. Consequently, we propose a novel approach integrating conditional generative models with DAS for circuit generation. Our approach first introduces CircuitVQ, a circuit tokenizer trained based on our Circuit AutoEncoder We then develop CircuitAR, a masked autoregressive model leveraging CircuitVQ as the tokenizer. CircuitAR can generate preliminary circuit structures from truth tables, which guide DAS in producing functionally equivalent circuits. Notably, we observe the scalability and emergent capability in generating complex circuit structures of our CircuitAR models. Extensive experiments also show the superior performance of our method. This research bridges the gap between probabilistic generative models and precise circuit generation, offering a robust solution for logic synthesis.

Differentiable programming techniques are widely used in the community and are responsible for the machine learning renaissance of the past several decades. While these methods are powerful, they have limits. In this short report, we discuss a common chaos based failure mode which appears in a variety of differentiable circumstances, ranging from recurrent neural networks and numerical physics simulation to training learned optimizers. We trace this failure to the spectrum of the Jacobian of the system under study, and provide criteria for when a practitioner might expect this failure to spoil their differentiation based optimization algorithms.

Differentiable sorting algorithms allow training with sorting and ranking supervision, where only the ordering or ranking of samples is known. Various methods have been proposed to address this challenge, ranging from optimal transport-based differentiable Sinkhorn sorting algorithms to making classic sorting networks differentiable. One problem of current differentiable sorting methods is that they are non-monotonic. To address this issue, we propose a novel relaxation of conditional swap operations that guarantees monotonicity in differentiable sorting networks. We introduce a family of sigmoid functions and prove that they produce differentiable sorting networks that are monotonic. Monotonicity ensures that the gradients always have the correct sign, which is an advantage in gradient-based optimization. We demonstrate that monotonic differentiable sorting networks improve upon previous differentiable sorting methods.

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

We show how perceptual embeddings of the visual system can be constructed at inference-time with no training data or deep neural network features. Our perceptual embeddings are solutions to a weighted least squares (WLS) problem, defined at the pixel-level, and solved at inference-time, that can capture global and local image characteristics. The distance in embedding space is used to define a perceptual similarity metric which we call LASI: Linear Autoregressive Similarity Index. Experiments on full-reference image quality assessment datasets show LASI performs competitively with learned deep feature based methods like LPIPS (Zhang et al., 2018) and PIM (Bhardwaj et al., 2020), at a similar computational cost to hand-crafted methods such as MS-SSIM (Wang et al., 2003). We found that increasing the dimensionality of the embedding space consistently reduces the WLS loss while increasing performance on perceptual tasks, at the cost of increasing the computational complexity. LASI is fully differentiable, scales cubically with the number of embedding dimensions, and can be parallelized at the pixel-level. A Maximum Differentiation (MAD) competition (Wang & Simoncelli, 2008) between LASI and LPIPS shows that both methods are capable of finding failure points for the other, suggesting these metrics can be combined.

Designing domain specific neural networks is a time-consuming, error-prone, and expensive task. Neural Architecture Search (NAS) exists to simplify domain-specific model development but there is a gap in the literature for time series classification on microcontrollers. Therefore, we adapt the concept of differentiable neural architecture search (DNAS) to solve the time-series classification problem on resource-constrained microcontrollers (MCUs). We introduce MicroNAS, a domain-specific HW-NAS system integration of DNAS, Latency Lookup Tables, dynamic convolutions and a novel search space specifically designed for time-series classification on MCUs. The resulting system is hardware-aware and can generate neural network architectures that satisfy user-defined limits on the execution latency and peak memory consumption. Our extensive studies on different MCUs and standard benchmark datasets demonstrate that MicroNAS finds MCU-tailored architectures that achieve performance (F1-score) near to state-of-the-art desktop models. We also show that our approach is superior in adhering to memory and latency constraints compared to domain-independent NAS baselines such as DARTS.

Directed acyclic graphs (DAGs) encode a lot of information about a particular distribution in their structure. However, compute required to infer these structures is typically super-exponential in the number of variables, as inference requires a sweep of a combinatorially large space of potential structures. That is, until recent advances made it possible to search this space using a differentiable metric, drastically reducing search time. While this technique -- named NOTEARS -- is widely considered a seminal work in DAG-discovery, it concedes an important property in favour of differentiability: transportability. To be transportable, the structures discovered on one dataset must apply to another dataset from the same domain. We introduce D-Struct which recovers transportability in the discovered structures through a novel architecture and loss function while remaining fully differentiable. Because D-Struct remains differentiable, our method can be easily adopted in existing differentiable architectures, as was previously done with NOTEARS. In our experiments, we empirically validate D-Struct with respect to edge accuracy and structural Hamming distance in a variety of settings.

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

Exploratory data analytics (EDA) is a sequential decision making process where analysts choose subsequent queries that might lead to some interesting insights based on the previous queries and corresponding results. Data processing systems often execute the queries on samples to produce results with low latency. Different downsampling strategy preserves different statistics of the data and have different magnitude of latency reductions. The optimum choice of sampling strategy often depends on the particular context of the analysis flow and the hidden intent of the analyst. In this paper, we are the first to consider the impact of sampling in interactive data exploration settings as they introduce approximation errors. We propose a Deep Reinforcement Learning (DRL) based framework which can optimize the sample selection in order to keep the analysis and insight generation flow intact. Evaluations with 3 real datasets show that our technique can preserve the original insight generation flow while improving the interaction latency, compared to baseline methods.

Measuring diversity accurately is important for many scientific fields, including machine learning (ML), ecology, and chemistry. The Vendi Score was introduced as a generic similarity-based diversity metric that extends the Hill number of order q=1 by leveraging ideas from quantum statistical mechanics. Contrary to many diversity metrics in ecology, the Vendi Score accounts for similarity and does not require knowledge of the prevalence of the categories in the collection to be evaluated for diversity. However, the Vendi Score treats each item in a given collection with a level of sensitivity proportional to the item's prevalence. This is undesirable in settings where there is a significant imbalance in item prevalence. In this paper, we extend the other Hill numbers using similarity to provide flexibility in allocating sensitivity to rare or common items. This leads to a family of diversity metrics -- Vendi scores with different levels of sensitivity -- that can be used in a variety of applications. We study the properties of the scores in a synthetic controlled setting where the ground truth diversity is known. We then test their utility in improving molecular simulations via Vendi Sampling. Finally, we use the Vendi scores to better understand the behavior of image generative models in terms of memorization, duplication, diversity, and sample quality.

The adoption of an appropriate approximate similarity search method is an essential prereq-uisite for developing a fast and efficient CBIR system, especially when dealing with large amount ofdata. In this study we implement a web image search engine on top of a Locality Sensitive Hashing(LSH) Index to allow fast similarity search on deep features. Specifically, we exploit transfer learningfor deep features extraction from images. Firstly, we adopt InceptionV3 pretrained on ImageNet asfeatures extractor, secondly, we try out several CNNs built on top of InceptionV3 as convolutionalbase fine-tuned on our dataset. In both of the previous cases we index the features extracted within ourLSH index implementation so as to compare the retrieval performances with and without fine-tuning.In our approach we try out two different LSH implementations: the first one working with real numberfeature vectors and the second one with the binary transposed version of those vectors. Interestingly,we obtain the best performances when using the binary LSH, reaching almost the same result, in termsof mean average precision, obtained by performing sequential scan of the features, thus avoiding thebias introduced by the LSH index. Lastly, we carry out a performance analysis class by class in terms ofrecall againstmAPhighlighting, as expected, a strong positive correlation between the two.

Memory is a limiting resource for many deep learning tasks. Beside the neural network weights, one main memory consumer is the computation graph built up by automatic differentiation (AD) for backpropagation. We observe that PyTorch's current AD implementation neglects information about parameter differentiability when storing the computation graph. This information is useful though to reduce memory whenever gradients are requested for a parameter subset, as is the case in many modern fine-tuning tasks. Specifically, inputs to layers that act linearly in their parameters (dense, convolution, or normalization layers) can be discarded whenever the parameters are marked as non-differentiable. We provide a drop-in, differentiability-agnostic implementation of such layers and demonstrate its ability to reduce memory without affecting run time.

In embedding-based retrieval, Approximate Nearest Neighbor (ANN) search enables efficient retrieval of similar items from large-scale datasets. While maximizing recall of relevant items is usually the goal of retrieval systems, a low precision may lead to a poor search experience. Unlike lexical retrieval, which inherently limits the size of the retrieved set through keyword matching, dense retrieval via ANN search has no natural cutoff. Moreover, the cosine similarity scores of embedding vectors are often optimized via contrastive or ranking losses, which make them difficult to interpret. Consequently, relying on top-K or cosine-similarity cutoff is often insufficient to filter out irrelevant results effectively. This issue is prominent in product search, where the number of relevant products is often small. This paper introduces a novel relevance filtering component (called "Cosine Adapter") for embedding-based retrieval to address this challenge. Our approach maps raw cosine similarity scores to interpretable scores using a query-dependent mapping function. We then apply a global threshold on the mapped scores to filter out irrelevant results. We are able to significantly increase the precision of the retrieved set, at the expense of a small loss of recall. The effectiveness of our approach is demonstrated through experiments on both public MS MARCO dataset and internal Walmart product search data. Furthermore, online A/B testing on the Walmart site validates the practical value of our approach in real-world e-commerce settings.

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.

Neural information retrieval (IR) systems have progressed rapidly in recent years, in large part due to the release of publicly available benchmarking tasks. Unfortunately, some dimensions of this progress are illusory: the majority of the popular IR benchmarks today focus exclusively on downstream task accuracy and thus conceal the costs incurred by systems that trade away efficiency for quality. Latency, hardware cost, and other efficiency considerations are paramount to the deployment of IR systems in user-facing settings. We propose that IR benchmarks structure their evaluation methodology to include not only metrics of accuracy, but also efficiency considerations such as a query latency and the corresponding cost budget for a reproducible hardware setting. For the popular IR benchmarks MS MARCO and XOR-TyDi, we show how the best choice of IR system varies according to how these efficiency considerations are chosen and weighed. We hope that future benchmarks will adopt these guidelines toward more holistic IR evaluation.

Recently, there has been a growing interest in automating the process of neural architecture design, and the Differentiable Architecture Search (DARTS) method makes the process available within a few GPU days. However, the performance of DARTS is often observed to collapse when the number of search epochs becomes large. Meanwhile, lots of "{\em skip-connect}s" are found in the selected architectures. In this paper, we claim that the cause of the collapse is that there exists overfitting in the optimization of DARTS. Therefore, we propose a simple and effective algorithm, named "DARTS+", to avoid the collapse and improve the original DARTS, by "early stopping" the search procedure when meeting a certain criterion. We also conduct comprehensive experiments on benchmark datasets and different search spaces and show the effectiveness of our DARTS+ algorithm, and DARTS+ achieves 2.32% test error on CIFAR10, 14.87% on CIFAR100, and 23.7% on ImageNet. We further remark that the idea of "early stopping" is implicitly included in some existing DARTS variants by manually setting a small number of search epochs, while we give an {\em explicit} criterion for "early stopping".

The Mixture-of-Experts (MoE) architecture is showing promising results in improving parameter sharing in multi-task learning (MTL) and in scaling high-capacity neural networks. State-of-the-art MoE models use a trainable sparse gate to select a subset of the experts for each input example. While conceptually appealing, existing sparse gates, such as Top-k, are not smooth. The lack of smoothness can lead to convergence and statistical performance issues when training with gradient-based methods. In this paper, we develop DSelect-k: a continuously differentiable and sparse gate for MoE, based on a novel binary encoding formulation. The gate can be trained using first-order methods, such as stochastic gradient descent, and offers explicit control over the number of experts to select. We demonstrate the effectiveness of DSelect-k on both synthetic and real MTL datasets with up to 128 tasks. Our experiments indicate that DSelect-k can achieve statistically significant improvements in prediction and expert selection over popular MoE gates. Notably, on a real-world, large-scale recommender system, DSelect-k achieves over 22% improvement in predictive performance compared to Top-k. We provide an open-source implementation of DSelect-k.

Diffusion models are emerging expressive generative models, in which a large number of time steps (inference steps) are required for a single image generation. To accelerate such tedious process, reducing steps uniformly is considered as an undisputed principle of diffusion models. We consider that such a uniform assumption is not the optimal solution in practice; i.e., we can find different optimal time steps for different models. Therefore, we propose to search the optimal time steps sequence and compressed model architecture in a unified framework to achieve effective image generation for diffusion models without any further training. Specifically, we first design a unified search space that consists of all possible time steps and various architectures. Then, a two stage evolutionary algorithm is introduced to find the optimal solution in the designed search space. To further accelerate the search process, we employ FID score between generated and real samples to estimate the performance of the sampled examples. As a result, the proposed method is (i).training-free, obtaining the optimal time steps and model architecture without any training process; (ii). orthogonal to most advanced diffusion samplers and can be integrated to gain better sample quality. (iii). generalized, where the searched time steps and architectures can be directly applied on different diffusion models with the same guidance scale. Experimental results show that our method achieves excellent performance by using only a few time steps, e.g. 17.86 FID score on ImageNet 64 times 64 with only four steps, compared to 138.66 with DDIM. The code is available at https://github.com/lilijiangg/AutoDiffusion.

Document indexing is a key component for efficient information retrieval (IR). After preprocessing steps such as stemming and stop-word removal, document indexes usually store term-frequencies (tf). Along with tf (that only reflects the importance of a term in a document), traditional IR models use term discrimination values (TDVs) such as inverse document frequency (idf) to favor discriminative terms during retrieval. In this work, we propose to learn TDVs for document indexing with shallow neural networks that approximate traditional IR ranking functions such as TF-IDF and BM25. Our proposal outperforms, both in terms of nDCG and recall, traditional approaches, even with few positively labelled query-document pairs as learning data. Our learned TDVs, when used to filter out terms of the vocabulary that have zero discrimination value, allow to both significantly lower the memory footprint of the inverted index and speed up the retrieval process (BM25 is up to 3~times faster), without degrading retrieval quality.

Symbolic regression (SR) is an area of interpretable machine learning that aims to identify mathematical expressions, often composed of simple functions, that best fit in a given set of covariates X and response y. In recent years, deep symbolic regression (DSR) has emerged as a popular method in the field by leveraging deep reinforcement learning to solve the complicated combinatorial search problem. In this work, we propose an alternative framework (GFN-SR) to approach SR with deep learning. We model the construction of an expression tree as traversing through a directed acyclic graph (DAG) so that GFlowNet can learn a stochastic policy to generate such trees sequentially. Enhanced with an adaptive reward baseline, our method is capable of generating a diverse set of best-fitting expressions. Notably, we observe that GFN-SR outperforms other SR algorithms in noisy data regimes, owing to its ability to learn a distribution of rewards over a space of candidate solutions.

Sorting is a fundamental operation of all computer systems, having been a long-standing significant research topic. Beyond the problem formulation of traditional sorting algorithms, we consider sorting problems for more abstract yet expressive inputs, e.g., multi-digit images and image fragments, through a neural sorting network. To learn a mapping from a high-dimensional input to an ordinal variable, the differentiability of sorting networks needs to be guaranteed. In this paper we define a softening error by a differentiable swap function, and develop an error-free swap function that holds a non-decreasing condition and differentiability. Furthermore, a permutation-equivariant Transformer network with multi-head attention is adopted to capture dependency between given inputs and also leverage its model capacity with self-attention. Experiments on diverse sorting benchmarks show that our methods perform better than or comparable to baseline methods.

Differential private optimization for nonconvex smooth objective is considered. In the previous work, the best known utility bound is widetilde O(d/(nvarepsilon_DP)) in terms of the squared full gradient norm, which is achieved by Differential Private Gradient Descent (DP-GD) as an instance, where n is the sample size, d is the problem dimensionality and varepsilon_DP is the differential privacy parameter. To improve the best known utility bound, we propose a new differential private optimization framework called DIFF2 (DIFFerential private optimization via gradient DIFFerences) that constructs a differential private global gradient estimator with possibly quite small variance based on communicated gradient differences rather than gradients themselves. It is shown that DIFF2 with a gradient descent subroutine achieves the utility of widetilde O(d^{2/3}/(nvarepsilon_DP)^{4/3}), which can be significantly better than the previous one in terms of the dependence on the sample size n. To the best of our knowledge, this is the first fundamental result to improve the standard utility widetilde O(d/(nvarepsilon_DP)) for nonconvex objectives. Additionally, a more computational and communication efficient subroutine is combined with DIFF2 and its theoretical analysis is also given. Numerical experiments are conducted to validate the superiority of DIFF2 framework.

Recent advances show that Neural Architectural Search (NAS) method is able to find state-of-the-art image classification deep architectures. In this paper, we consider the one-shot NAS problem for resource constrained applications. This problem is of great interest because it is critical to choose different architectures according to task complexity when the resource is constrained. Previous techniques are either too slow for one-shot learning or does not take the resource constraint into consideration. In this paper, we propose the resource constrained differentiable architecture search (RC-DARTS) method to learn architectures that are significantly smaller and faster while achieving comparable accuracy. Specifically, we propose to formulate the RC-DARTS task as a constrained optimization problem by adding the resource constraint. An iterative projection method is proposed to solve the given constrained optimization problem. We also propose a multi-level search strategy to enable layers at different depths to adaptively learn different types of neural architectures. Through extensive experiments on the Cifar10 and ImageNet datasets, we show that the RC-DARTS method learns lightweight neural architectures which have smaller model size and lower computational complexity while achieving comparable or better performances than the state-of-the-art methods.

Instruction tuning is critical for adapting large language models (LLMs) to downstream tasks, and recent studies have demonstrated that small amounts of human-curated data can outperform larger datasets, challenging traditional data scaling laws. While LLM-based data quality rating systems offer a cost-effective alternative to human annotation, they often suffer from inaccuracies and biases, even in powerful models like GPT-4. In this work, we introduce DS2, a Diversity-aware Score curation method for Data Selection. By systematically modeling error patterns through a score transition matrix, DS2 corrects LLM-based scores and promotes diversity in the selected data samples. Our approach shows that a curated subset (just 3.3% of the original dataset) outperforms full-scale datasets (300k samples) across various machine-alignment benchmarks, and matches or surpasses human-aligned datasets such as LIMA with the same sample size (1k samples). These findings challenge conventional data scaling assumptions, highlighting that redundant, low-quality samples can degrade performance and reaffirming that "more can be less."

Direct Preference Optimization (DPO) has become a widely used training method for the instruction fine-tuning of large language models (LLMs). In this work, we explore an under-investigated aspect of DPO - its dependency on the reference model or policy. Such reference policies, typically instantiated as the model to be further fine-tuned, are important since they can impose an upper limit on DPO's effectiveness. Therefore, we address three related research questions in this work. First, we explore the optimal strength of the KL-divergence constraint in DPO, which penalizes deviations from the reference policy, and find that DPO is sensitive to this strength. Next, we examine the necessity of reference policies for instruction fine-tuning by providing both theoretical and empirical comparisons between DPO and related learning objectives, demonstrating DPO's superiority. Additionally, we investigate whether DPO benefits from stronger reference policies, finding that a stronger reference policy can lead to improved performance, but only when it is similar to the model being fine-tuned. Our findings highlight the confounding role of reference policies in DPO and offer insights for best practices, while also identifying open research questions for future studies.

Web-scale search systems learn an encoder to embed a given query which is then hooked into an approximate nearest neighbor search (ANNS) pipeline to retrieve similar data points. To accurately capture tail queries and data points, learned representations typically are rigid, high-dimensional vectors that are generally used as-is in the entire ANNS pipeline and can lead to computationally expensive retrieval. In this paper, we argue that instead of rigid representations, different stages of ANNS can leverage adaptive representations of varying capacities to achieve significantly better accuracy-compute trade-offs, i.e., stages of ANNS that can get away with more approximate computation should use a lower-capacity representation of the same data point. To this end, we introduce AdANNS, a novel ANNS design framework that explicitly leverages the flexibility of Matryoshka Representations. We demonstrate state-of-the-art accuracy-compute trade-offs using novel AdANNS-based key ANNS building blocks like search data structures (AdANNS-IVF) and quantization (AdANNS-OPQ). For example on ImageNet retrieval, AdANNS-IVF is up to 1.5% more accurate than the rigid representations-based IVF at the same compute budget; and matches accuracy while being up to 90x faster in wall-clock time. For Natural Questions, 32-byte AdANNS-OPQ matches the accuracy of the 64-byte OPQ baseline constructed using rigid representations -- same accuracy at half the cost! We further show that the gains from AdANNS translate to modern-day composite ANNS indices that combine search structures and quantization. Finally, we demonstrate that AdANNS can enable inference-time adaptivity for compute-aware search on ANNS indices built non-adaptively on matryoshka representations. Code is open-sourced at https://github.com/RAIVNLab/AdANNS.

Discovering causal structures from data is a challenging inference problem of fundamental importance in all areas of science. The appealing properties of neural networks have recently led to a surge of interest in differentiable neural network-based methods for learning causal structures from data. So far, differentiable causal discovery has focused on static datasets of observational or fixed interventional origin. In this work, we introduce an active intervention targeting (AIT) method which enables a quick identification of the underlying causal structure of the data-generating process. Our method significantly reduces the required number of interactions compared with random intervention targeting and is applicable for both discrete and continuous optimization formulations of learning the underlying directed acyclic graph (DAG) from data. We examine the proposed method across multiple frameworks in a wide range of settings and demonstrate superior performance on multiple benchmarks from simulated to real-world data.

Ranking models lie at the heart of research on information retrieval (IR). During the past decades, different techniques have been proposed for constructing ranking models, from traditional heuristic methods, probabilistic methods, to modern machine learning methods. Recently, with the advance of deep learning technology, we have witnessed a growing body of work in applying shallow or deep neural networks to the ranking problem in IR, referred to as neural ranking models in this paper. The power of neural ranking models lies in the ability to learn from the raw text inputs for the ranking problem to avoid many limitations of hand-crafted features. Neural networks have sufficient capacity to model complicated tasks, which is needed to handle the complexity of relevance estimation in ranking. Since there have been a large variety of neural ranking models proposed, we believe it is the right time to summarize the current status, learn from existing methodologies, and gain some insights for future development. In contrast to existing reviews, in this survey, we will take a deep look into the neural ranking models from different dimensions to analyze their underlying assumptions, major design principles, and learning strategies. We compare these models through benchmark tasks to obtain a comprehensive empirical understanding of the existing techniques. We will also discuss what is missing in the current literature and what are the promising and desired future directions.

Recent studies empirically demonstrate the positive relationship between the transferability of neural networks and the within-class variation of the last layer features. The recently discovered Neural Collapse (NC) phenomenon provides a new perspective of understanding such last layer geometry of neural networks. In this paper, we propose a novel metric, named Variability Collapse Index (VCI), to quantify the variability collapse phenomenon in the NC paradigm. The VCI metric is well-motivated and intrinsically related to the linear probing loss on the last layer features. Moreover, it enjoys desired theoretical and empirical properties, including invariance under invertible linear transformations and numerical stability, that distinguishes it from previous metrics. Our experiments verify that VCI is indicative of the variability collapse and the transferability of pretrained neural networks.

Estimating the difficulty of a dataset typically involves comparing state-of-the-art models to humans; the bigger the performance gap, the harder the dataset is said to be. However, this comparison provides little understanding of how difficult each instance in a given distribution is, or what attributes make the dataset difficult for a given model. To address these questions, we frame dataset difficulty -- w.r.t. a model V -- as the lack of V-usable information (Xu et al., 2019), where a lower value indicates a more difficult dataset for V. We further introduce pointwise \mathcal{V-information} (PVI) for measuring the difficulty of individual instances w.r.t. a given distribution. While standard evaluation metrics typically only compare different models for the same dataset, V-usable information and PVI also permit the converse: for a given model V, we can compare different datasets, as well as different instances/slices of the same dataset. Furthermore, our framework allows for the interpretability of different input attributes via transformations of the input, which we use to discover annotation artefacts in widely-used NLP benchmarks.

This paper investigates the distinctions between gradient methods applied to non-differentiable functions (NGDMs) and classical gradient descents (GDs) designed for differentiable functions. First, we demonstrate significant differences in the convergence properties of NGDMs compared to GDs, challenging the applicability of the extensive neural network convergence literature based on L-smoothness to non-smooth neural networks. Next, we demonstrate the paradoxical nature of NGDM solutions for L_{1}-regularized problems, showing that increasing the regularization penalty leads to an increase in the L_{1} norm of optimal solutions in NGDMs. Consequently, we show that widely adopted L_{1} penalization-based techniques for network pruning do not yield expected results. Finally, we explore the Edge of Stability phenomenon, indicating its inapplicability even to Lipschitz continuous convex differentiable functions, leaving its relevance to non-convex non-differentiable neural networks inconclusive. Our analysis exposes misguided interpretations of NGDMs in widely referenced papers and texts due to an overreliance on strong smoothness assumptions, emphasizing the necessity for a nuanced understanding of foundational assumptions in the analysis of these systems.

Recently, Direct Preference Optimization (DPO) has extended its success from aligning large language models (LLMs) to aligning text-to-image diffusion models with human preferences. Unlike most existing DPO methods that assume all diffusion steps share a consistent preference order with the final generated images, we argue that this assumption neglects step-specific denoising performance and that preference labels should be tailored to each step's contribution. To address this limitation, we propose Step-aware Preference Optimization (SPO), a novel post-training approach that independently evaluates and adjusts the denoising performance at each step, using a step-aware preference model and a step-wise resampler to ensure accurate step-aware supervision. Specifically, at each denoising step, we sample a pool of images, find a suitable win-lose pair, and, most importantly, randomly select a single image from the pool to initialize the next denoising step. This step-wise resampler process ensures the next win-lose image pair comes from the same image, making the win-lose comparison independent of the previous step. To assess the preferences at each step, we train a separate step-aware preference model that can be applied to both noisy and clean images. Our experiments with Stable Diffusion v1.5 and SDXL demonstrate that SPO significantly outperforms the latest Diffusion-DPO in aligning generated images with complex, detailed prompts and enhancing aesthetics, while also achieving more than 20x times faster in training efficiency. Code and model: https://rockeycoss.github.io/spo.github.io/

Deep neural networks (DNNs) exhibit an exceptional capacity for generalization in practical applications. This work aims to capture the effect and benefits of depth for supervised learning via information-theoretic generalization bounds. We first derive two hierarchical bounds on the generalization error in terms of the Kullback-Leibler (KL) divergence or the 1-Wasserstein distance between the train and test distributions of the network internal representations. The KL divergence bound shrinks as the layer index increases, while the Wasserstein bound implies the existence of a layer that serves as a generalization funnel, which attains a minimal 1-Wasserstein distance. Analytic expressions for both bounds are derived under the setting of binary Gaussian classification with linear DNNs. To quantify the contraction of the relevant information measures when moving deeper into the network, we analyze the strong data processing inequality (SDPI) coefficient between consecutive layers of three regularized DNN models: Dropout, DropConnect, and Gaussian noise injection. This enables refining our generalization bounds to capture the contraction as a function of the network architecture parameters. Specializing our results to DNNs with a finite parameter space and the Gibbs algorithm reveals that deeper yet narrower network architectures generalize better in those examples, although how broadly this statement applies remains a question.

State space models have shown to be effective at modeling long range dependencies, specially on sequence classification tasks. In this work we focus on autoregressive sequence modeling over English books, Github source code and ArXiv mathematics articles. Based on recent developments around the effectiveness of gated activation functions, we propose a new layer named Gated State Space (GSS) and show that it trains significantly faster than the diagonal version of S4 (i.e. DSS) on TPUs, is fairly competitive with several well-tuned Transformer-based baselines and exhibits zero-shot generalization to longer inputs while being straightforward to implement. Finally, we show that leveraging self-attention to model local dependencies improves the performance of GSS even further.

Diversity is an important criterion for many areas of machine learning (ML), including generative modeling and dataset curation. Yet little work has gone into understanding, formalizing, and measuring diversity in ML. In this paper, we address the diversity evaluation problem by proposing the Vendi Score, which connects and extends ideas from ecology and quantum statistical mechanics to ML. The Vendi Score is defined as the exponential of the Shannon entropy of the eigenvalues of a similarity matrix. This matrix is induced by a user-defined similarity function applied to the sample to be evaluated for diversity. In taking a similarity function as input, the Vendi Score enables its user to specify any desired form of diversity. Importantly, unlike many existing metrics in ML, the Vendi Score doesn't require a reference dataset or distribution over samples or labels, it is therefore general and applicable to any generative model, decoding algorithm, and dataset from any domain where similarity can be defined. We showcased the Vendi Score on molecular generative modeling, a domain where diversity plays an important role in enabling the discovery of novel molecules. We found that the Vendi Score addresses shortcomings of the current diversity metric of choice in that domain. We also applied the Vendi Score to generative models of images and decoding algorithms of text and found it confirms known results about diversity in those domains. Furthermore, we used the Vendi Score to measure mode collapse, a known limitation of generative adversarial networks (GANs). In particular, the Vendi Score revealed that even GANs that capture all the modes of a labeled dataset can be less diverse than the original dataset. Finally, the interpretability of the Vendi Score allowed us to diagnose several benchmark ML datasets for diversity, opening the door for diversity-informed data augmentation.

Few neural architectures lend themselves to provable learning with gradient based methods. One popular model is the single-index model, in which labels are produced by composing an unknown linear projection with a possibly unknown scalar link function. Learning this model with SGD is relatively well-understood, whereby the so-called information exponent of the link function governs a polynomial sample complexity rate. However, extending this analysis to deeper or more complicated architectures remains challenging. In this work, we consider single index learning in the setting of symmetric neural networks. Under analytic assumptions on the activation and maximum degree assumptions on the link function, we prove that gradient flow recovers the hidden planted direction, represented as a finitely supported vector in the feature space of power sum polynomials. We characterize a notion of information exponent adapted to our setting that controls the efficiency of learning.

Combinatorial optimization (CO) is naturally discrete, making machine learning based on differentiable optimization inapplicable. Karalias & Loukas (2020) adapted the probabilistic method to incorporate CO into differentiable optimization. Their work ignited the research on unsupervised learning for CO, composed of two main components: probabilistic objectives and derandomization. However, each component confronts unique challenges. First, deriving objectives under various conditions (e.g., cardinality constraints and minimum) is nontrivial. Second, the derandomization process is underexplored, and the existing derandomization methods are either random sampling or naive rounding. In this work, we aim to tackle prevalent (i.e., commonly involved) conditions in unsupervised CO. First, we concretize the targets for objective construction and derandomization with theoretical justification. Then, for various conditions commonly involved in different CO problems, we derive nontrivial objectives and derandomization to meet the targets. Finally, we apply the derivations to various CO problems. Via extensive experiments on synthetic and real-world graphs, we validate the correctness of our derivations and show our empirical superiority w.r.t. both optimization quality and speed.

We introduce DS-1000, a code generation benchmark with a thousand data science problems spanning seven Python libraries, such as NumPy and Pandas. Compared to prior works, DS-1000 incorporates three core features. First, our problems reflect diverse, realistic, and practical use cases since we collected them from StackOverflow. Second, our automatic evaluation is highly specific (reliable) -- across all Codex-002-predicted solutions that our evaluation accept, only 1.8% of them are incorrect; we achieve this with multi-criteria metrics, checking both functional correctness by running test cases and surface-form constraints by restricting API usages or keywords. Finally, we proactively defend against memorization by slightly modifying our problems to be different from the original StackOverflow source; consequently, models cannot answer them correctly by memorizing the solutions from pre-training. The current best public system (Codex-002) achieves 43.3% accuracy, leaving ample room for improvement. We release our benchmark at https://ds1000-code-gen.github.io.

In high dimension, low sample size (HDLSS) settings, classifiers based on Euclidean distances like the nearest neighbor classifier and the average distance classifier perform quite poorly if differences between locations of the underlying populations get masked by scale differences. To rectify this problem, several modifications of these classifiers have been proposed in the literature. However, existing methods are confined to location and scale differences only, and often fail to discriminate among populations differing outside of the first two moments. In this article, we propose some simple transformations of these classifiers resulting into improved performance even when the underlying populations have the same location and scale. We further propose a generalization of these classifiers based on the idea of grouping of variables. The high-dimensional behavior of the proposed classifiers is studied theoretically. Numerical experiments with a variety of simulated examples as well as an extensive analysis of real data sets exhibit advantages of the proposed methods.

The information bottleneck (IB) approach is popular to improve the generalization, robustness and explainability of deep neural networks. Essentially, it aims to find a minimum sufficient representation t by striking a trade-off between a compression term I(x;t) and a prediction term I(y;t), where I(cdot;cdot) refers to the mutual information (MI). MI is for the IB for the most part expressed in terms of the Kullback-Leibler (KL) divergence, which in the regression case corresponds to prediction based on mean squared error (MSE) loss with Gaussian assumption and compression approximated by variational inference. In this paper, we study the IB principle for the regression problem and develop a new way to parameterize the IB with deep neural networks by exploiting favorable properties of the Cauchy-Schwarz (CS) divergence. By doing so, we move away from MSE-based regression and ease estimation by avoiding variational approximations or distributional assumptions. We investigate the improved generalization ability of our proposed CS-IB and demonstrate strong adversarial robustness guarantees. We demonstrate its superior performance on six real-world regression tasks over other popular deep IB approaches. We additionally observe that the solutions discovered by CS-IB always achieve the best trade-off between prediction accuracy and compression ratio in the information plane. The code is available at https://github.com/SJYuCNEL/Cauchy-Schwarz-Information-Bottleneck.

Improving the quality of search results can significantly enhance users experience and engagement with search engines. In spite of several recent advancements in the fields of machine learning and data mining, correctly classifying items for a particular user search query has been a long-standing challenge, which still has a large room for improvement. This paper introduces the "Shopping Queries Dataset", a large dataset of difficult Amazon search queries and results, publicly released with the aim of fostering research in improving the quality of search results. The dataset contains around 130 thousand unique queries and 2.6 million manually labeled (query,product) relevance judgements. The dataset is multilingual with queries in English, Japanese, and Spanish. The Shopping Queries Dataset is being used in one of the KDDCup'22 challenges. In this paper, we describe the dataset and present three evaluation tasks along with baseline results: (i) ranking the results list, (ii) classifying product results into relevance categories, and (iii) identifying substitute products for a given query. We anticipate that this data will become the gold standard for future research in the topic of product search.

In recent years, deep network pruning has attracted significant attention in order to enable the rapid deployment of AI into small devices with computation and memory constraints. Pruning is often achieved by dropping redundant weights, neurons, or layers of a deep network while attempting to retain a comparable test performance. Many deep pruning algorithms have been proposed with impressive empirical success. However, existing approaches lack a quantifiable measure to estimate the compressibility of a sub-network during each pruning iteration and thus may under-prune or over-prune the model. In this work, we propose PQ Index (PQI) to measure the potential compressibility of deep neural networks and use this to develop a Sparsity-informed Adaptive Pruning (SAP) algorithm. Our extensive experiments corroborate the hypothesis that for a generic pruning procedure, PQI decreases first when a large model is being effectively regularized and then increases when its compressibility reaches a limit that appears to correspond to the beginning of underfitting. Subsequently, PQI decreases again when the model collapse and significant deterioration in the performance of the model start to occur. Additionally, our experiments demonstrate that the proposed adaptive pruning algorithm with proper choice of hyper-parameters is superior to the iterative pruning algorithms such as the lottery ticket-based pruning methods, in terms of both compression efficiency and robustness.

In this study, we present a technique that spans multi-scale views (global scale -- meaning brain network-level and local scale -- examining each individual ROI that constitutes the network) applied to resting-state fMRI volumes. Deep learning based classification is utilized in understanding neurodegeneration. The novelty of the proposed approach lies in utilizing two extreme scales of analysis. One branch considers the entire network within graph-analysis framework. Concurrently, the second branch scrutinizes each ROI within a network independently, focusing on evolution of dynamics. For each subject, graph-based approach employs partial correlation to profile the subject in a single graph where each ROI is a node, providing insights into differences in levels of participation. In contrast, non-linear analysis employs recurrence plots to profile a subject as a multichannel 2D image, revealing distinctions in underlying dynamics. The proposed approach is employed for classification of a cohort of 50 healthy control (HC) and 50 Mild Cognitive Impairment (MCI), sourced from ADNI dataset. Results point to: (1) reduced activity in ROIs such as PCC in MCI (2) greater activity in occipital in MCI, which is not seen in HC (3) when analysed for dynamics, all ROIs in MCI show greater predictability in time-series.

Direct preference learning offers a promising and computation-efficient beyond supervised fine-tuning (SFT) for improving code generation in coding large language models (LMs). However, the scarcity of reliable preference data is a bottleneck for the performance of direct preference learning to improve the coding accuracy of code LMs. In this paper, we introduce \textbf{D}irect Preference Learning with Only \textbf{S}elf-Generated \textbf{T}ests and \textbf{C}ode (DSTC), a framework that leverages only self-generated code snippets and tests to construct reliable preference pairs such that direct preference learning can improve LM coding accuracy without external annotations. DSTC combines a minimax selection process and test-code concatenation to improve preference pair quality, reducing the influence of incorrect self-generated tests and enhancing model performance without the need for costly reward models. When applied with direct preference learning methods such as Direct Preference Optimization (DPO) and Kahneman-Tversky Optimization (KTO), DSTC yields stable improvements in coding accuracy (pass@1 score) across diverse coding benchmarks, including HumanEval, MBPP, and BigCodeBench, demonstrating both its effectiveness and scalability for models of various sizes. This approach autonomously enhances code generation accuracy across LLMs of varying sizes, reducing reliance on expensive annotated coding datasets.

We aim to select data subsets for the fine-tuning of large language models to more effectively follow instructions. Prior work has emphasized the importance of diversity in dataset curation but relied on heuristics such as the number of tasks. In this paper, we use determinantal point processes to capture the diversity and quality of instruction tuning datasets for subset selection. We propose to measure dataset diversity with log determinant distance that is the distance between the dataset of interest and a maximally diverse reference dataset. Our experiments demonstrate that the proposed diversity measure in the normalized weight gradient space is correlated with downstream instruction-following performance. Consequently, it can be used to inform when data selection is the most helpful and to analyze dataset curation strategies. We demonstrate the utility of our approach on various instruction tuning datasets.

The objective of domain generalization (DG) is to enhance the transferability of the model learned from a source domain to unobserved domains. To prevent overfitting to a specific domain, Sharpness-Aware Minimization (SAM) reduces source domain's loss sharpness. Although SAM variants have delivered significant improvements in DG, we highlight that there's still potential for improvement in generalizing to unknown domains through the exploration on data space. This paper introduces an objective rooted in both parameter and data perturbed regions for domain generalization, coined Unknown Domain Inconsistency Minimization (UDIM). UDIM reduces the loss landscape inconsistency between source domain and unknown domains. As unknown domains are inaccessible, these domains are empirically crafted by perturbing instances from the source domain dataset. In particular, by aligning the loss landscape acquired in the source domain to the loss landscape of perturbed domains, we expect to achieve generalization grounded on these flat minima for the unknown domains. Theoretically, we validate that merging SAM optimization with the UDIM objective establishes an upper bound for the true objective of the DG task. In an empirical aspect, UDIM consistently outperforms SAM variants across multiple DG benchmark datasets. Notably, UDIM shows statistically significant improvements in scenarios with more restrictive domain information, underscoring UDIM's generalization capability in unseen domains. Our code is available at https://github.com/SJShin-AI/UDIM.

In the real world, documents are organized in different formats and varied modalities. Traditional retrieval pipelines require tailored document parsing techniques and content extraction modules to prepare input for indexing. This process is tedious, prone to errors, and has information loss. To this end, we propose Document Screenshot Embedding} (DSE), a novel retrieval paradigm that regards document screenshots as a unified input format, which does not require any content extraction preprocess and preserves all the information in a document (e.g., text, image and layout). DSE leverages a large vision-language model to directly encode document screenshots into dense representations for retrieval. To evaluate our method, we first craft the dataset of Wiki-SS, a 1.3M Wikipedia web page screenshots as the corpus to answer the questions from the Natural Questions dataset. In such a text-intensive document retrieval setting, DSE shows competitive effectiveness compared to other text retrieval methods relying on parsing. For example, DSE outperforms BM25 by 17 points in top-1 retrieval accuracy. Additionally, in a mixed-modality task of slide retrieval, DSE significantly outperforms OCR text retrieval methods by over 15 points in nDCG@10. These experiments show that DSE is an effective document retrieval paradigm for diverse types of documents. Model checkpoints, code, and Wiki-SS collection will be released.

The widespread enthusiasm for deep learning has recently expanded into the domain of tabular data. Recognizing that the advancement in deep tabular methods is often inspired by classical methods, e.g., integration of nearest neighbors into neural networks, we investigate whether these classical methods can be revitalized with modern techniques. We revisit a differentiable version of K-nearest neighbors (KNN) -- Neighbourhood Components Analysis (NCA) -- originally designed to learn a linear projection to capture semantic similarities between instances, and seek to gradually add modern deep learning techniques on top. Surprisingly, our implementation of NCA using SGD and without dimensionality reduction already achieves decent performance on tabular data, in contrast to the results of using existing toolboxes like scikit-learn. Further equipping NCA with deep representations and additional training stochasticity significantly enhances its capability, being on par with the leading tree-based method CatBoost and outperforming existing deep tabular models in both classification and regression tasks on 300 datasets. We conclude our paper by analyzing the factors behind these improvements, including loss functions, prediction strategies, and deep architectures. The code is available at https://github.com/qile2000/LAMDA-TALENT.

Direct Preference Optimization (DPO) is an effective technique that leverages pairwise preference data (usually one chosen and rejected response pair per user prompt) to align LLMs to human preferences. In practice, multiple responses can exist for a given prompt with varying quality relative to each other. With availability of such quality ratings for multiple responses, we propose utilizing these responses to create multiple preference pairs for a given prompt. Our work focuses on systematically using the constructed multiple preference pair in DPO training via curriculum learning methodology. In particular, we order these multiple pairs of preference data from easy to hard (emulating curriculum training) according to various criteria. We show detailed comparisons of our proposed approach to the standard single-pair DPO setting. Our method, which we call Curry-DPO consistently shows increased performance gains on MTbench, Vicuna, WizardLM, and the UltraFeedback test set, highlighting its effectiveness. More specifically, Curry-DPO achieves a score of 7.43 on MT-bench with Zephy-7B model outperforming majority of existing LLMs with similar parameter size. Curry-DPO also achieves the highest adjusted win rates on Vicuna, WizardLM, and UltraFeedback test datasets (90.7%, 87.1%, and 87.9% respectively) in our experiments, with notable gains of upto 7.5% when compared to standard DPO technique.

With contributions from the open-source community, a vast amount of instruction tuning (IT) data has emerged. Given the significant resource allocation required for training and evaluating models, it is advantageous to have an efficient method for selecting high-quality IT data. However, existing methods for instruction data selection have limitations such as relying on fragile external APIs, being affected by biases in GPT models, or reducing the diversity of the selected instruction dataset. In this paper, we propose an industrial-friendly, expert-aligned and diversity-preserved instruction data selection method: Clustering and Ranking (CaR). CaR employs a two-step process: first, it ranks instruction pairs using a high-accuracy (84.25%) scoring model aligned with expert preferences; second, it preserves dataset diversity through clustering. In our experiment, CaR efficiently selected a mere 1.96% of Alpaca's IT data, yet the resulting AlpaCaR model surpassed Alpaca's performance by an average of 32.1% in GPT-4 evaluations. Moreover, we find that data selecting is a consistent paradigm whether the pre-trained model is more capable or the model parameters scaling up. Our approach employs compact models with 550M parameters and incurs just 11.2% of the financial outlay of current methods, enhancing its industrial deployability.

Gradients can be employed for sensitivity analysis. Here, we leverage the advantages of the Loss Landscape to comprehend which independent variables impact the dependent variable. We seek to grasp the loss landscape by utilizing first, second, and third derivatives through automatic differentiation. we know that Spearman's rank correlation coefficient can detect the monotonic relationship between two variables. However, I have found that second-order gradients, with certain configurations and parameters, provide information that can be visualized similarly to Spearman results, In this approach, we incorporate a loss function with an activation function, resulting in a non-linear pattern. Each exploration of the loss landscape through retraining yields new valuable information. Furthermore, the first and third derivatives are also beneficial, as they indicate the extent to which independent variables influence the dependent variable.

Adaptive optimization methods are widely recognized as among the most popular approaches for training Deep Neural Networks (DNNs). Techniques such as Adam, AdaGrad, and AdaHessian utilize a preconditioner that modifies the search direction by incorporating information about the curvature of the objective function. However, despite their adaptive characteristics, these methods still require manual fine-tuning of the step-size. This, in turn, impacts the time required to solve a particular problem. This paper presents an optimization framework named SANIA to tackle these challenges. Beyond eliminating the need for manual step-size hyperparameter settings, SANIA incorporates techniques to address poorly scaled or ill-conditioned problems. We also explore several preconditioning methods, including Hutchinson's method, which approximates the Hessian diagonal of the loss function. We conclude with an extensive empirical examination of the proposed techniques across classification tasks, covering both convex and non-convex contexts.

In this paper we present a review of the Kornia differentiable data augmentation (DDA) module for both for spatial (2D) and volumetric (3D) tensors. This module leverages differentiable computer vision solutions from Kornia, with an aim of integrating data augmentation (DA) pipelines and strategies to existing PyTorch components (e.g. autograd for differentiability, optim for optimization). In addition, we provide a benchmark comparing different DA frameworks and a short review for a number of approaches that make use of Kornia DDA.

Recently, Information Retrieval community has witnessed fast-paced advances in Dense Retrieval (DR), which performs first-stage retrieval with embedding-based search. Despite the impressive ranking performance, previous studies usually adopt brute-force search to acquire candidates, which is prohibitive in practical Web search scenarios due to its tremendous memory usage and time cost. To overcome these problems, vector compression methods have been adopted in many practical embedding-based retrieval applications. One of the most popular methods is Product Quantization (PQ). However, although existing vector compression methods including PQ can help improve the efficiency of DR, they incur severely decayed retrieval performance due to the separation between encoding and compression. To tackle this problem, we present JPQ, which stands for Joint optimization of query encoding and Product Quantization. It trains the query encoder and PQ index jointly in an end-to-end manner based on three optimization strategies, namely ranking-oriented loss, PQ centroid optimization, and end-to-end negative sampling. We evaluate JPQ on two publicly available retrieval benchmarks. Experimental results show that JPQ significantly outperforms popular vector compression methods. Compared with previous DR models that use brute-force search, JPQ almost matches the best retrieval performance with 30x compression on index size. The compressed index further brings 10x speedup on CPU and 2x speedup on GPU in query latency.

Diffusion models, which employ stochastic differential equations to sample images through integrals, have emerged as a dominant class of generative models. However, the rationality of the diffusion process itself receives limited attention, leaving the question of whether the problem is well-posed and well-conditioned. In this paper, we uncover a vexing propensity of diffusion models: they frequently exhibit the infinite Lipschitz near the zero point of timesteps. This poses a threat to the stability and accuracy of the diffusion process, which relies on integral operations. We provide a comprehensive evaluation of the issue from both theoretical and empirical perspectives. To address this challenge, we propose a novel approach, dubbed E-TSDM, which eliminates the Lipschitz singularity of the diffusion model near zero. Remarkably, our technique yields a substantial improvement in performance, e.g., on the high-resolution FFHQ dataset (256times256). Moreover, as a byproduct of our method, we manage to achieve a dramatic reduction in the Frechet Inception Distance of other acceleration methods relying on network Lipschitz, including DDIM and DPM-Solver, by over 33%. We conduct extensive experiments on diverse datasets to validate our theory and method. Our work not only advances the understanding of the general diffusion process, but also provides insights for the design of diffusion models.

Direct Preference Optimization (DPO) is a method for enhancing model performance by directly optimizing for the preferences or rankings of outcomes, instead of traditional loss functions. This approach has proven effective in aligning Large Language Models (LLMs) with human preferences. Despite its widespread use across various tasks, DPO has been criticized for its sensitivity to the effectiveness of Supervised Fine-Tuning (SFT) and its limitations in enabling models to learn human-preferred responses, leading to less satisfactory performance. To address these limitations, we propose Aligned Supervised Fine-Tuning (ASFT), an effective approach that better aligns LLMs with pair-wise datasets by optimizing absolute likelihood for each response, rather than using the Bradley-Terry model, and eliminates the need for a reference model. Through theoretical gradient analysis, we demonstrate that ASFT mitigates the issue where the DPO loss function decreases the probability of generating human-dispreferred data at a faster rate than it increases the probability of producing preferred data. Additionally, we compare ASFT to DPO and its latest variants, such as the single-step approach ORPO, using the latest instruction-tuned model Llama3, which has been fine-tuned on UltraFeedback and HH-RLHF. We evaluated performance on instruction-following benchmarks like MT-Bench and traditional text generation metrics such as BLEU-4 and ROUGE-L. Extensive experiments demonstrate that ASFT is an effective alignment approach, consistently outperforming existing methods.

While 2D diffusion models generate realistic, high-detail images, 3D shape generation methods like Score Distillation Sampling (SDS) built on these 2D diffusion models produce cartoon-like, over-smoothed shapes. To help explain this discrepancy, we show that the image guidance used in Score Distillation can be understood as the velocity field of a 2D denoising generative process, up to the choice of a noise term. In particular, after a change of variables, SDS resembles a high-variance version of Denoising Diffusion Implicit Models (DDIM) with a differently-sampled noise term: SDS introduces noise i.i.d. randomly at each step, while DDIM infers it from the previous noise predictions. This excessive variance can lead to over-smoothing and unrealistic outputs. We show that a better noise approximation can be recovered by inverting DDIM in each SDS update step. This modification makes SDS's generative process for 2D images almost identical to DDIM. In 3D, it removes over-smoothing, preserves higher-frequency detail, and brings the generation quality closer to that of 2D samplers. Experimentally, our method achieves better or similar 3D generation quality compared to other state-of-the-art Score Distillation methods, all without training additional neural networks or multi-view supervision, and providing useful insights into relationship between 2D and 3D asset generation with diffusion models.

Optimization and generalization are two essential aspects of statistical machine learning. In this paper, we propose a framework to connect optimization with generalization by analyzing the generalization error based on the optimization trajectory under the gradient flow algorithm. The key ingredient of this framework is the Uniform-LGI, a property that is generally satisfied when training machine learning models. Leveraging the Uniform-LGI, we first derive convergence rates for gradient flow algorithm, then we give generalization bounds for a large class of machine learning models. We further apply our framework to three distinct machine learning models: linear regression, kernel regression, and two-layer neural networks. Through our approach, we obtain generalization estimates that match or extend previous results.

As the field of artificial intelligence progresses, assistive technologies are becoming more widely used across all industries. The healthcare industry is no different, with numerous studies being done to develop assistive tools for healthcare professionals. Automatic diagnostic systems are one such beneficial tool that can assist with a variety of tasks, including collecting patient information, analyzing test results, and diagnosing patients. However, the idea of developing systems that can provide a differential diagnosis has been largely overlooked in most of these research studies. In this study, we propose a transformer-based approach for providing differential diagnoses based on a patient's age, sex, medical history, and symptoms. We use the DDXPlus dataset, which provides differential diagnosis information for patients based on 49 disease types. Firstly, we propose a method to process the tabular patient data from the dataset and engineer them into patient reports to make them suitable for our research. In addition, we introduce two data modification modules to diversify the training data and consequently improve the robustness of the models. We approach the task as a multi-label classification problem and conduct extensive experiments using four transformer models. All the models displayed promising results by achieving over 97% F1 score on the held-out test set. Moreover, we design additional behavioral tests to get a broader understanding of the models. In particular, for one of our test cases, we prepared a custom test set of 100 samples with the assistance of a doctor. The results on the custom set showed that our proposed data modification modules improved the model's generalization capabilities. We hope our findings will provide future researchers with valuable insights and inspire them to develop reliable systems for automatic differential diagnosis.

We introduce new differentially private (DP) mechanisms for gradient-based machine learning (ML) with multiple passes (epochs) over a dataset, substantially improving the achievable privacy-utility-computation tradeoffs. We formalize the problem of DP mechanisms for adaptive streams with multiple participations and introduce a non-trivial extension of online matrix factorization DP mechanisms to our setting. This includes establishing the necessary theory for sensitivity calculations and efficient computation of optimal matrices. For some applications like >!! 10,000 SGD steps, applying these optimal techniques becomes computationally expensive. We thus design an efficient Fourier-transform-based mechanism with only a minor utility loss. Extensive empirical evaluation on both example-level DP for image classification and user-level DP for language modeling demonstrate substantial improvements over all previous methods, including the widely-used DP-SGD . Though our primary application is to ML, our main DP results are applicable to arbitrary linear queries and hence may have much broader applicability.

We introduce IFIR, the first comprehensive benchmark designed to evaluate instruction-following information retrieval (IR) in expert domains. IFIR includes 2,426 high-quality examples and covers eight subsets across four specialized domains: finance, law, healthcare, and science literature. Each subset addresses one or more domain-specific retrieval tasks, replicating real-world scenarios where customized instructions are critical. IFIR enables a detailed analysis of instruction-following retrieval capabilities by incorporating instructions at different levels of complexity. We also propose a novel LLM-based evaluation method to provide a more precise and reliable assessment of model performance in following instructions. Through extensive experiments on 15 frontier retrieval models, including those based on LLMs, our results reveal that current models face significant challenges in effectively following complex, domain-specific instructions. We further provide in-depth analyses to highlight these limitations, offering valuable insights to guide future advancements in retriever development.

As an important component of intelligent legal systems, legal case retrieval plays a critical role in ensuring judicial justice and fairness. However, the development of legal case retrieval technologies in the Chinese legal system is restricted by three problems in existing datasets: limited data size, narrow definitions of legal relevance, and naive candidate pooling strategies used in data sampling. To alleviate these issues, we introduce LeCaRDv2, a large-scale Legal Case Retrieval Dataset (version 2). It consists of 800 queries and 55,192 candidates extracted from 4.3 million criminal case documents. To the best of our knowledge, LeCaRDv2 is one of the largest Chinese legal case retrieval datasets, providing extensive coverage of criminal charges. Additionally, we enrich the existing relevance criteria by considering three key aspects: characterization, penalty, procedure. This comprehensive criteria enriches the dataset and may provides a more holistic perspective. Furthermore, we propose a two-level candidate set pooling strategy that effectively identify potential candidates for each query case. It's important to note that all cases in the dataset have been annotated by multiple legal experts specializing in criminal law. Their expertise ensures the accuracy and reliability of the annotations. We evaluate several state-of-the-art retrieval models at LeCaRDv2, demonstrating that there is still significant room for improvement in legal case retrieval. The details of LeCaRDv2 can be found at the anonymous website https://github.com/anonymous1113243/LeCaRDv2.

Bilevel optimization recently has received tremendous attention due to its great success in solving important machine learning problems like meta learning, reinforcement learning, and hyperparameter optimization. Extending single-agent training on bilevel problems to the decentralized setting is a natural generalization, and there has been a flurry of work studying decentralized bilevel optimization algorithms. However, it remains unknown how to design the distributed algorithm with sample complexity and convergence rate comparable to SGD for stochastic optimization, and at the same time without directly computing the exact Hessian or Jacobian matrices. In this paper we propose such an algorithm. More specifically, we propose a novel decentralized stochastic bilevel optimization (DSBO) algorithm that only requires first order stochastic oracle, Hessian-vector product and Jacobian-vector product oracle. The sample complexity of our algorithm matches the currently best known results for DSBO, and the advantage of our algorithm is that it does not require estimating the full Hessian and Jacobian matrices, thereby having improved per-iteration complexity.

We consider the problem of subset selection where one is given multiple rankings of items and the goal is to select the highest ``quality'' subset. Score functions from the multiwinner voting literature have been used to aggregate rankings into quality scores for subsets. We study this setting of subset selection problems when, in addition, rankings may contain systemic or unconscious biases toward a group of items. For a general model of input rankings and biases, we show that requiring the selected subset to satisfy group fairness constraints can improve the quality of the selection with respect to unbiased rankings. Importantly, we show that for fairness constraints to be effective, different multiwinner score functions may require a drastically different number of rankings: While for some functions, fairness constraints need an exponential number of rankings to recover a close-to-optimal solution, for others, this dependency is only polynomial. This result relies on a novel notion of ``smoothness'' of submodular functions in this setting that quantifies how well a function can ``correctly'' assess the quality of items in the presence of bias. The results in this paper can be used to guide the choice of multiwinner score functions for the subset selection setting considered here; we additionally provide a tool to empirically enable this.

Neural architecture search (NAS) methods rely on a search strategy for deciding which architectures to evaluate next and a performance estimation strategy for assessing their performance (e.g., using full evaluations, multi-fidelity evaluations, or the one-shot model). In this paper, we focus on the search strategy. We introduce the simple yet powerful evolutionary algorithm of differential evolution to the NAS community. Using the simplest performance evaluation strategy of full evaluations, we comprehensively compare this search strategy to regularized evolution and Bayesian optimization and demonstrate that it yields improved and more robust results for 13 tabular NAS benchmarks based on NAS-Bench-101, NAS-Bench-1Shot1, NAS-Bench-201 and NAS-HPO bench.

Ranking has always been one of the top concerns in information retrieval researches. For decades, the lexical matching signal has dominated the ad-hoc retrieval process, but solely using this signal in retrieval may cause the vocabulary mismatch problem. In recent years, with the development of representation learning techniques, many researchers turn to Dense Retrieval (DR) models for better ranking performance. Although several existing DR models have already obtained promising results, their performance improvement heavily relies on the sampling of training examples. Many effective sampling strategies are not efficient enough for practical usage, and for most of them, there still lacks theoretical analysis in how and why performance improvement happens. To shed light on these research questions, we theoretically investigate different training strategies for DR models and try to explain why hard negative sampling performs better than random sampling. Through the analysis, we also find that there are many potential risks in static hard negative sampling, which is employed by many existing training methods. Therefore, we propose two training strategies named a Stable Training Algorithm for dense Retrieval (STAR) and a query-side training Algorithm for Directly Optimizing Ranking pErformance (ADORE), respectively. STAR improves the stability of DR training process by introducing random negatives. ADORE replaces the widely-adopted static hard negative sampling method with a dynamic one to directly optimize the ranking performance. Experimental results on two publicly available retrieval benchmark datasets show that either strategy gains significant improvements over existing competitive baselines and a combination of them leads to the best performance.

Popular machine learning approaches forgo second-order information due to the difficulty of computing curvature in high dimensions. We present FOSI, a novel meta-algorithm that improves the performance of any base first-order optimizer by efficiently incorporating second-order information during the optimization process. In each iteration, FOSI implicitly splits the function into two quadratic functions defined on orthogonal subspaces, then uses a second-order method to minimize the first, and the base optimizer to minimize the other. We formally analyze FOSI's convergence and the conditions under which it improves a base optimizer. Our empirical evaluation demonstrates that FOSI improves the convergence rate and optimization time of first-order methods such as Heavy-Ball and Adam, and outperforms second-order methods (K-FAC and L-BFGS).

Examining Drug-Drug Interactions (DDIs) is a pivotal element in the process of drug development. DDIs occur when one drug's properties are affected by the inclusion of other drugs. Detecting favorable DDIs has the potential to pave the way for creating and advancing innovative medications applicable in practical settings. However, existing DDI prediction models continue to face challenges related to generalization in extreme cases, robust feature extraction, and real-life application possibilities. We aim to address these challenges by leveraging the effectiveness of context-aware deep graph learning by introducing a novel framework named CADGL. Based on a customized variational graph autoencoder (VGAE), we capture critical structural and physio-chemical information using two context preprocessors for feature extraction from two different perspectives: local neighborhood and molecular context, in a heterogeneous graphical structure. Our customized VGAE consists of a graph encoder, a latent information encoder, and an MLP decoder. CADGL surpasses other state-of-the-art DDI prediction models, excelling in predicting clinically valuable novel DDIs, supported by rigorous case studies.

In this paper, we study two challenging problems in explainable AI (XAI) and data clustering. The first is how to directly design a neural network with inherent interpretability, rather than giving post-hoc explanations of a black-box model. The second is implementing discrete k-means with a differentiable neural network that embraces the advantages of parallel computing, online clustering, and clustering-favorable representation learning. To address these two challenges, we design a novel neural network, which is a differentiable reformulation of the vanilla k-means, called inTerpretable nEuraL cLustering (TELL). Our contributions are threefold. First, to the best of our knowledge, most existing XAI works focus on supervised learning paradigms. This work is one of the few XAI studies on unsupervised learning, in particular, data clustering. Second, TELL is an interpretable, or the so-called intrinsically explainable and transparent model. In contrast, most existing XAI studies resort to various means for understanding a black-box model with post-hoc explanations. Third, from the view of data clustering, TELL possesses many properties highly desired by k-means, including but not limited to online clustering, plug-and-play module, parallel computing, and provable convergence. Extensive experiments show that our method achieves superior performance comparing with 14 clustering approaches on three challenging data sets. The source code could be accessed at www.pengxi.me.

Diffusion Magnetic Resonance Imaging (dMRI) plays a crucial role in the noninvasive investigation of tissue microstructural properties and structural connectivity in the in vivo human brain. However, to effectively capture the intricate characteristics of water diffusion at various directions and scales, it is important to employ comprehensive q-space sampling. Unfortunately, this requirement leads to long scan times, limiting the clinical applicability of dMRI. To address this challenge, we propose SSOR, a Simultaneous q-Space sampling Optimization and Reconstruction framework. We jointly optimize a subset of q-space samples using a continuous representation of spherical harmonic functions and a reconstruction network. Additionally, we integrate the unique properties of diffusion magnetic resonance imaging (dMRI) in both the q-space and image domains by applying l1-norm and total-variation regularization. The experiments conducted on HCP data demonstrate that SSOR has promising strengths both quantitatively and qualitatively and exhibits robustness to noise.

State space models (SSM) have recently been shown to be very effective as a deep learning layer as a promising alternative to sequence models such as RNNs, CNNs, or Transformers. The first version to show this potential was the S4 model, which is particularly effective on tasks involving long-range dependencies by using a prescribed state matrix called the HiPPO matrix. While this has an interpretable mathematical mechanism for modeling long dependencies, it introduces a custom representation and algorithm that can be difficult to implement. On the other hand, a recent variant of S4 called DSS showed that restricting the state matrix to be fully diagonal can still preserve the performance of the original model when using a specific initialization based on approximating S4's matrix. This work seeks to systematically understand how to parameterize and initialize such diagonal state space models. While it follows from classical results that almost all SSMs have an equivalent diagonal form, we show that the initialization is critical for performance. We explain why DSS works mathematically, by showing that the diagonal restriction of S4's matrix surprisingly recovers the same kernel in the limit of infinite state dimension. We also systematically describe various design choices in parameterizing and computing diagonal SSMs, and perform a controlled empirical study ablating the effects of these choices. Our final model S4D is a simple diagonal version of S4 whose kernel computation requires just 2 lines of code and performs comparably to S4 in almost all settings, with state-of-the-art results for image, audio, and medical time-series domains, and averaging 85\% on the Long Range Arena benchmark.

Score distillation of 2D diffusion models has proven to be a powerful mechanism to guide 3D optimization, for example enabling text-based 3D generation or single-view reconstruction. A common limitation of existing score distillation formulations, however, is that the outputs of the (mode-seeking) optimization are limited in diversity despite the underlying diffusion model being capable of generating diverse samples. In this work, inspired by the sampling process in denoising diffusion, we propose a score formulation that guides the optimization to follow generation paths defined by random initial seeds, thus ensuring diversity. We then present an approximation to adopt this formulation for scenarios where the optimization may not precisely follow the generation paths (e.g. a 3D representation whose renderings evolve in a co-dependent manner). We showcase the applications of our `Diverse Score Distillation' (DSD) formulation across tasks such as 2D optimization, text-based 3D inference, and single-view reconstruction. We also empirically validate DSD against prior score distillation formulations and show that it significantly improves sample diversity while preserving fidelity.

Web search provides a promising way for people to obtain information and has been extensively studied. With the surgence of deep learning and large-scale pre-training techniques, various neural information retrieval models are proposed and they have demonstrated the power for improving search (especially, the ranking) quality. All these existing search methods follow a common paradigm, i.e. index-retrieve-rerank, where they first build an index of all documents based on document terms (i.e., sparse inverted index) or representation vectors (i.e., dense vector index), then retrieve and rerank retrieved documents based on similarity between the query and documents via ranking models. In this paper, we explore a new paradigm of information retrieval with neither sparse nor dense index but only a model. Specifically, we propose a pre-training model-based IR system called DynamicRetriever. As for this system, the training stage embeds the token-level and document-level information (especially, document identifiers) of the corpus into the model parameters, then the inference stage directly generates document identifiers for a given query. Compared with existing search methods, the model-based IR system has two advantages: i) it parameterizes the traditional static index with a pre-training model, which converts the document semantic mapping into a dynamic and updatable process; ii) with separate document identifiers, it captures both the term-level and document-level information for each document. Extensive experiments conducted on the public search benchmark MS MARCO verify the effectiveness and potential of our proposed new paradigm for information retrieval.

Quantifying the similarity between two mathematical structures or datasets constitutes a particularly interesting and useful operation in several theoretical and applied problems. Aimed at this specific objective, the Jaccard index has been extensively used in the most diverse types of problems, also motivating some respective generalizations. The present work addresses further generalizations of this index, including its modification into a coincidence index capable of accounting also for the level of relative interiority between the two compared entities, as well as respective extensions for sets in continuous vector spaces, the generalization to multiset addition, densities and generic scalar fields, as well as a means to quantify the joint interdependence between two random variables. The also interesting possibility to take into account more than two sets has also been addressed, including the description of an index capable of quantifying the level of chaining between three structures. Several of the described and suggested eneralizations have been illustrated with respect to numeric case examples. It is also posited that these indices can play an important role while analyzing and integrating datasets in modeling approaches and pattern recognition activities, including as a measurement of clusters similarity or separation and as a resource for representing and analyzing complex networks.

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

Recent work has shown that forward- and reverse- mode automatic differentiation (AD) over the reals is almost always correct in a mathematically precise sense. However, actual programs work with machine-representable numbers (e.g., floating-point numbers), not reals. In this paper, we study the correctness of AD when the parameter space of a neural network consists solely of machine-representable numbers. In particular, we analyze two sets of parameters on which AD can be incorrect: the incorrect set on which the network is differentiable but AD does not compute its derivative, and the non-differentiable set on which the network is non-differentiable. For a neural network with bias parameters, we first prove that the incorrect set is always empty. We then prove a tight bound on the size of the non-differentiable set, which is linear in the number of non-differentiabilities in activation functions, and give a simple necessary and sufficient condition for a parameter to be in this set. We further prove that AD always computes a Clarke subderivative even on the non-differentiable set. We also extend these results to neural networks possibly without bias parameters.

Personalizing Large Language Models (LLMs) has become a critical step in facilitating their widespread application to enhance individual life experiences. In pursuit of personalization, distilling key preference information from an individual's historical data as instructional preference context to customize LLM generation has emerged as a promising direction. However, these methods face a fundamental limitation by overlooking the inter-user comparative analysis, which is essential for identifying the inter-user differences that truly shape preferences. To address this limitation, we propose Difference-aware Personalization Learning (DPL), a novel approach that emphasizes extracting inter-user differences to enhance LLM personalization. DPL strategically selects representative users for comparison and establishes a structured standard to extract meaningful, task-relevant differences for customizing LLM generation. Extensive experiments on real-world datasets demonstrate that DPL significantly enhances LLM personalization. We release our code at https://github.com/SnowCharmQ/DPL.

Causal abstraction is a promising theoretical framework for explainable artificial intelligence that defines when an interpretable high-level causal model is a faithful simplification of a low-level deep learning system. However, existing causal abstraction methods have two major limitations: they require a brute-force search over alignments between the high-level model and the low-level one, and they presuppose that variables in the high-level model will align with disjoint sets of neurons in the low-level one. In this paper, we present distributed alignment search (DAS), which overcomes these limitations. In DAS, we find the alignment between high-level and low-level models using gradient descent rather than conducting a brute-force search, and we allow individual neurons to play multiple distinct roles by analyzing representations in non-standard bases-distributed representations. Our experiments show that DAS can discover internal structure that prior approaches miss. Overall, DAS removes previous obstacles to conducting causal abstraction analyses and allows us to find conceptual structure in trained neural nets.

Many methods in differentially private model training rely on computing the similarity between a query point (such as public or synthetic data) and private data. We abstract out this common subroutine and study the following fundamental algorithmic problem: Given a similarity function f and a large high-dimensional private dataset X subset R^d, output a differentially private (DP) data structure which approximates sum_{x in X} f(x,y) for any query y. We consider the cases where f is a kernel function, such as f(x,y) = e^{-|x-y|_2^2/sigma^2} (also known as DP kernel density estimation), or a distance function such as f(x,y) = |x-y|_2, among others. Our theoretical results improve upon prior work and give better privacy-utility trade-offs as well as faster query times for a wide range of kernels and distance functions. The unifying approach behind our results is leveraging `low-dimensional structures' present in the specific functions f that we study, using tools such as provable dimensionality reduction, approximation theory, and one-dimensional decomposition of the functions. Our algorithms empirically exhibit improved query times and accuracy over prior state of the art. We also present an application to DP classification. Our experiments demonstrate that the simple methodology of classifying based on average similarity is orders of magnitude faster than prior DP-SGD based approaches for comparable accuracy.

Optimizing neural networks with loss that contain high-dimensional and high-order differential operators is expensive to evaluate with back-propagation due to O(d^{k}) scaling of the derivative tensor size and the O(2^{k-1}L) scaling in the computation graph, where d is the dimension of the domain, L is the number of ops in the forward computation graph, and k is the derivative order. In previous works, the polynomial scaling in d was addressed by amortizing the computation over the optimization process via randomization. Separately, the exponential scaling in k for univariate functions (d=1) was addressed with high-order auto-differentiation (AD). In this work, we show how to efficiently perform arbitrary contraction of the derivative tensor of arbitrary order for multivariate functions, by properly constructing the input tangents to univariate high-order AD, which can be used to efficiently randomize any differential operator. When applied to Physics-Informed Neural Networks (PINNs), our method provides >1000times speed-up and >30times memory reduction over randomization with first-order AD, and we can now solve 1-million-dimensional PDEs in 8 minutes on a single NVIDIA A100 GPU. This work opens the possibility of using high-order differential operators in large-scale problems.

The landscape of information retrieval has broadened from search services to a critical component in various advanced applications, where indexing efficiency, cost-effectiveness, and freshness are increasingly important yet remain less explored. To address these demands, we introduce Semi-parametric Vocabulary Disentangled Retrieval (SVDR). SVDR is a novel semi-parametric retrieval framework that supports two types of indexes: an embedding-based index for high effectiveness, akin to existing neural retrieval methods; and a binary token index that allows for quick and cost-effective setup, resembling traditional term-based retrieval. In our evaluation on three open-domain question answering benchmarks with the entire Wikipedia as the retrieval corpus, SVDR consistently demonstrates superiority. It achieves a 3% higher top-1 retrieval accuracy compared to the dense retriever DPR when using an embedding-based index and an 9% higher top-1 accuracy compared to BM25 when using a binary token index. Specifically, the adoption of a binary token index reduces index preparation time from 30 GPU hours to just 2 CPU hours and storage size from 31 GB to 2 GB, achieving a 90% reduction compared to an embedding-based index.

Neural embedding models have become a fundamental component of modern information retrieval (IR) pipelines. These models produce a single embedding x in R^d per data-point, allowing for fast retrieval via highly optimized maximum inner product search (MIPS) algorithms. Recently, beginning with the landmark ColBERT paper, multi-vector models, which produce a set of embedding per data point, have achieved markedly superior performance for IR tasks. Unfortunately, using these models for IR is computationally expensive due to the increased complexity of multi-vector retrieval and scoring. In this paper, we introduce MUVERA (MUlti-VEctor Retrieval Algorithm), a retrieval mechanism which reduces multi-vector similarity search to single-vector similarity search. This enables the usage of off-the-shelf MIPS solvers for multi-vector retrieval. MUVERA asymmetrically generates Fixed Dimensional Encodings (FDEs) of queries and documents, which are vectors whose inner product approximates multi-vector similarity. We prove that FDEs give high-quality epsilon-approximations, thus providing the first single-vector proxy for multi-vector similarity with theoretical guarantees. Empirically, we find that FDEs achieve the same recall as prior state-of-the-art heuristics while retrieving 2-5times fewer candidates. Compared to prior state of the art implementations, MUVERA achieves consistently good end-to-end recall and latency across a diverse set of the BEIR retrieval datasets, achieving an average of 10% improved recall with 90% lower latency.

Real-valued functions on geometric data -- such as node attributes on a graph -- can be optimized using descriptors from persistent homology, allowing the user to incorporate topological terms in the loss function. When optimizing a single real-valued function (the one-parameter setting), there is a canonical choice of descriptor for persistent homology: the barcode. The operation mapping a real-valued function to its barcode is differentiable almost everywhere, and the convergence of gradient descent for losses using barcodes is relatively well understood. When optimizing a vector-valued function (the multiparameter setting), there is no unique choice of descriptor for multiparameter persistent homology, and many distinct descriptors have been proposed. This calls for the development of a general framework for differentiability and optimization that applies to a wide range of multiparameter homological descriptors. In this article, we develop such a framework and show that it encompasses well-known descriptors of different flavors, such as signed barcodes and the multiparameter persistence landscape. We complement the theory with numerical experiments supporting the idea that optimizing multiparameter homological descriptors can lead to improved performances compared to optimizing one-parameter descriptors, even when using the simplest and most efficiently computable multiparameter descriptors.

In this paper we introduce Feature Gradients, a gradient-based search algorithm for feature selection. Our approach extends a recent result on the estimation of learnability in the sublinear data regime by showing that the calculation can be performed iteratively (i.e., in mini-batches) and in linear time and space with respect to both the number of features D and the sample size N . This, along with a discrete-to-continuous relaxation of the search domain, allows for an efficient, gradient-based search algorithm among feature subsets for very large datasets. Crucially, our algorithm is capable of finding higher-order correlations between features and targets for both the N > D and N < D regimes, as opposed to approaches that do not consider such interactions and/or only consider one regime. We provide experimental demonstration of the algorithm in small and large sample-and feature-size settings.

Recent advancements in dense retrieval have introduced vision-language model (VLM)-based retrievers, such as DSE and ColPali, which leverage document screenshots embedded as vectors to enable effective search and offer a simplified pipeline over traditional text-only methods. In this study, we propose three pixel poisoning attack methods designed to compromise VLM-based retrievers and evaluate their effectiveness under various attack settings and parameter configurations. Our empirical results demonstrate that injecting even a single adversarial screenshot into the retrieval corpus can significantly disrupt search results, poisoning the top-10 retrieved documents for 41.9% of queries in the case of DSE and 26.4% for ColPali. These vulnerability rates notably exceed those observed with equivalent attacks on text-only retrievers. Moreover, when targeting a small set of known queries, the attack success rate raises, achieving complete success in certain cases. By exposing the vulnerabilities inherent in vision-language models, this work highlights the potential risks associated with their deployment.

Yes. SE data can have "smoother" boundaries between classes (compared to traditional AI data sets). To be more precise, the magnitude of the second derivative of the loss function found in SE data is typically much smaller. A new hyper-parameter optimizer, called SMOOTHIE, can exploit this idiosyncrasy of SE data. We compare SMOOTHIE and a state-of-the-art AI hyper-parameter optimizer on three tasks: (a) GitHub issue lifetime prediction (b) detecting static code warnings false alarm; (c) defect prediction. For completeness, we also show experiments on some standard AI datasets. SMOOTHIE runs faster and predicts better on the SE data--but ties on non-SE data with the AI tool. Hence we conclude that SE data can be different to other kinds of data; and those differences mean that we should use different kinds of algorithms for our data. To support open science and other researchers working in this area, all our scripts and datasets are available on-line at https://github.com/yrahul3910/smoothness-hpo/.

Document Structured Extraction (DSE) aims to extract structured content from raw documents. Despite the emergence of numerous DSE systems, their unified evaluation remains inadequate, significantly hindering the field's advancement. This problem is largely attributed to existing benchmark paradigms, which exhibit fragmented and localized characteristics. To address these limitations and offer a thorough evaluation of DSE systems, we introduce a novel benchmark named READoc, which defines DSE as a realistic task of converting unstructured PDFs into semantically rich Markdown. The READoc dataset is derived from 2,233 diverse and real-world documents from arXiv and GitHub. In addition, we develop a DSE Evaluation S^3uite comprising Standardization, Segmentation and Scoring modules, to conduct a unified evaluation of state-of-the-art DSE approaches. By evaluating a range of pipeline tools, expert visual models, and general VLMs, we identify the gap between current work and the unified, realistic DSE objective for the first time. We aspire that READoc will catalyze future research in DSE, fostering more comprehensive and practical solutions.

A vector database is used to store high-dimensional data that cannot be characterized by traditional DBMS. Although there are not many articles describing existing or introducing new vector database architectures, the approximate nearest neighbor search problem behind vector databases has been studied for a long time, and considerable related algorithmic articles can be found in the literature. This article attempts to comprehensively review relevant algorithms to provide a general understanding of this booming research area. The basis of our framework categorises these studies by the approach of solving ANNS problem, respectively hash-based, tree-based, graph-based and quantization-based approaches. Then we present an overview of existing challenges for vector databases. Lastly, we sketch how vector databases can be combined with large language models and provide new possibilities.

Vector databases have emerged as key enablers for bridging intelligent applications with unstructured data, providing generic search and management support for embedding vectors extracted from the raw unstructured data. As multiple data users can share the same database infrastructure, multi-tenancy support for vector databases is increasingly desirable. This hinges on an efficient filtered search operation, i.e., only querying the vectors accessible to a particular tenant. Multi-tenancy in vector databases is currently achieved by building either a single, shared index among all tenants, or a per-tenant index. The former optimizes for memory efficiency at the expense of search performance, while the latter does the opposite. Instead, this paper presents Curator, an in-memory vector index design tailored for multi-tenant queries that simultaneously achieves the two conflicting goals, low memory overhead and high performance for queries, vector insertion, and deletion. Curator indexes each tenant's vectors with a tenant-specific clustering tree and encodes these trees compactly as sub-trees of a shared clustering tree. Each tenant's clustering tree adapts dynamically to its unique vector distribution, while maintaining a low per-tenant memory footprint. Our evaluation, based on two widely used data sets, confirms that Curator delivers search performance on par with per-tenant indexing, while maintaining memory consumption at the same level as metadata filtering on a single, shared index.

In this work, we propose a novel Trajectory Score Matching (TSM) method that aims to solve the pseudo ground truth inconsistency problem caused by the accumulated error in Interval Score Matching (ISM) when using the Denoising Diffusion Implicit Models (DDIM) inversion process. Unlike ISM which adopts the inversion process of DDIM to calculate on a single path, our TSM method leverages the inversion process of DDIM to generate two paths from the same starting point for calculation. Since both paths start from the same starting point, TSM can reduce the accumulated error compared to ISM, thus alleviating the problem of pseudo ground truth inconsistency. TSM enhances the stability and consistency of the model's generated paths during the distillation process. We demonstrate this experimentally and further show that ISM is a special case of TSM. Furthermore, to optimize the current multi-stage optimization process from high-resolution text to 3D generation, we adopt Stable Diffusion XL for guidance. In response to the issues of abnormal replication and splitting caused by unstable gradients during the 3D Gaussian splatting process when using Stable Diffusion XL, we propose a pixel-by-pixel gradient clipping method. Extensive experiments show that our model significantly surpasses the state-of-the-art models in terms of visual quality and performance. Code: https://github.com/xingy038/Dreamer-XL.

Automatic differentiation (autodiff) has revolutionized machine learning. It allows to express complex computations by composing elementary ones in creative ways and removes the burden of computing their derivatives by hand. More recently, differentiation of optimization problem solutions has attracted widespread attention with applications such as optimization layers, and in bi-level problems such as hyper-parameter optimization and meta-learning. However, so far, implicit differentiation remained difficult to use for practitioners, as it often required case-by-case tedious mathematical derivations and implementations. In this paper, we propose automatic implicit differentiation, an efficient and modular approach for implicit differentiation of optimization problems. In our approach, the user defines directly in Python a function F capturing the optimality conditions of the problem to be differentiated. Once this is done, we leverage autodiff of F and the implicit function theorem to automatically differentiate the optimization problem. Our approach thus combines the benefits of implicit differentiation and autodiff. It is efficient as it can be added on top of any state-of-the-art solver and modular as the optimality condition specification is decoupled from the implicit differentiation mechanism. We show that seemingly simple principles allow to recover many existing implicit differentiation methods and create new ones easily. We demonstrate the ease of formulating and solving bi-level optimization problems using our framework. We also showcase an application to the sensitivity analysis of molecular dynamics.

We define and investigate the problem of c-approximate window search: approximate nearest neighbor search where each point in the dataset has a numeric label, and the goal is to find nearest neighbors to queries within arbitrary label ranges. Many semantic search problems, such as image and document search with timestamp filters, or product search with cost filters, are natural examples of this problem. We propose and theoretically analyze a modular tree-based framework for transforming an index that solves the traditional c-approximate nearest neighbor problem into a data structure that solves window search. On standard nearest neighbor benchmark datasets equipped with random label values, adversarially constructed embeddings, and image search embeddings with real timestamps, we obtain up to a 75times speedup over existing solutions at the same level of recall.

First-order optimization methods are currently the mainstream in training deep neural networks (DNNs). Optimizers like Adam incorporate limited curvature information by employing the diagonal matrix preconditioning of the stochastic gradient during the training. Despite their widespread, second-order optimization algorithms exhibit superior convergence properties compared to their first-order counterparts e.g. Adam and SGD. However, their practicality in training DNNs are still limited due to increased per-iteration computations and suboptimal accuracy compared to the first order methods. We present AdaFisher--an adaptive second-order optimizer that leverages a block-diagonal approximation to the Fisher information matrix for adaptive gradient preconditioning. AdaFisher aims to bridge the gap between enhanced convergence capabilities and computational efficiency in second-order optimization framework for training DNNs. Despite the slow pace of second-order optimizers, we showcase that AdaFisher can be reliably adopted for image classification, language modelling and stand out for its stability and robustness in hyperparameter tuning. We demonstrate that AdaFisher outperforms the SOTA optimizers in terms of both accuracy and convergence speed. Code available from https://github.com/AtlasAnalyticsLab/AdaFisher{https://github.com/AtlasAnalyticsLab/AdaFisher}

This paper introduces a novel theoretical simplification of the Diffusion Schr\"odinger Bridge (DSB) that facilitates its unification with Score-based Generative Models (SGMs), addressing the limitations of DSB in complex data generation and enabling faster convergence and enhanced performance. By employing SGMs as an initial solution for DSB, our approach capitalizes on the strengths of both frameworks, ensuring a more efficient training process and improving the performance of SGM. We also propose a reparameterization technique that, despite theoretical approximations, practically improves the network's fitting capabilities. Our extensive experimental evaluations confirm the effectiveness of the simplified DSB, demonstrating its significant improvements. We believe the contributions of this work pave the way for advanced generative modeling. The code is available at https://github.com/checkcrab/SDSB.

Neural architecture search (NAS) has shown encouraging results in automating the architecture design. Recently, DARTS relaxes the search process with a differentiable formulation that leverages weight-sharing and SGD where all candidate operations are trained simultaneously. Our empirical results show that such procedure results in the co-adaption problem and Matthew Effect: operations with fewer parameters would be trained maturely earlier. This causes two problems: firstly, the operations with more parameters may never have the chance to express the desired function since those with less have already done the job; secondly, the system will punish those underperforming operations by lowering their architecture parameter, and they will get smaller loss gradients, which causes the Matthew Effect. In this paper, we systematically study these problems and propose a novel grouped operation dropout algorithm named DropNAS to fix the problems with DARTS. Extensive experiments demonstrate that DropNAS solves the above issues and achieves promising performance. Specifically, DropNAS achieves 2.26% test error on CIFAR-10, 16.39% on CIFAR-100 and 23.4% on ImageNet (with the same training hyperparameters as DARTS for a fair comparison). It is also observed that DropNAS is robust across variants of the DARTS search space. Code is available at https://github.com/wiljohnhong/DropNAS.

Instruction-tuning can be substantially optimized through enhanced diversity, resulting in models capable of handling a broader spectrum of tasks. However, existing data employed for such tuning often exhibit an inadequate coverage of individual domains, limiting the scope for nuanced comprehension and interactions within these areas. To address this deficiency, we propose Explore-Instruct, a novel approach to enhance the data coverage to be used in domain-specific instruction-tuning through active exploration via Large Language Models (LLMs). Built upon representative domain use cases, Explore-Instruct explores a multitude of variations or possibilities by implementing a search algorithm to obtain diversified and domain-focused instruction-tuning data. Our data-centric analysis validates the effectiveness of this proposed approach in improving domain-specific instruction coverage. Moreover, our model's performance demonstrates considerable advancements over multiple baselines, including those utilizing domain-specific data enhancement. Our findings offer a promising opportunity to improve instruction coverage, especially in domain-specific contexts, thereby advancing the development of adaptable language models. Our code, model weights, and data are public at https://github.com/fanqiwan/Explore-Instruct.

Long-form generation is crucial for academic writing papers and repo-level code generation. Despite this, current models, including GPT-4o, still exhibit unsatisfactory performance. Existing methods that utilize preference learning with outcome supervision often fail to provide detailed feedback for extended contexts. This shortcoming can lead to content that does not fully satisfy query requirements, resulting in issues like length deviations, and diminished quality. In this paper, we propose enhancing long-form generation by incorporating process supervision. We employ Monte Carlo Tree Search to gather stepwise preference pairs, utilizing a global memory pool to maintain consistency. To address the issue of suboptimal candidate selection, we integrate external critiques to refine and improve the quality of the preference pairs. Finally, we apply step-level DPO using the collected stepwise preference pairs. Experimental results show that our method improves length and quality on long-form generation benchmarks, with almost lossless performance on general benchmarks across various model backbones.

Diffusion models show promising generation capability for a variety of data. Despite their high generation quality, the inference for diffusion models is still time-consuming due to the numerous sampling iterations required. To accelerate the inference, we propose ReDi, a simple yet learning-free Retrieval-based Diffusion sampling framework. From a precomputed knowledge base, ReDi retrieves a trajectory similar to the partially generated trajectory at an early stage of generation, skips a large portion of intermediate steps, and continues sampling from a later step in the retrieved trajectory. We theoretically prove that the generation performance of ReDi is guaranteed. Our experiments demonstrate that ReDi improves the model inference efficiency by 2x speedup. Furthermore, ReDi is able to generalize well in zero-shot cross-domain image generation such as image stylization.

We introduce Differential Performance Evaluation (DPE), a framework designed to reliably evaluate Large Language Models (LLMs) for efficient code generation. Traditional coding benchmarks often fail to provide reliable insights into code efficiency, due to their reliance on simplistic test inputs and the absence of effective compound metrics. DPE addresses these issues by focusing on efficiency-demanding programming tasks and establishing an insightful compound metric for performance evaluation. DPE operates in two phases: To curate efficiency datasets, it selects efficiency-demanding tasks from existing coding benchmarks and generates computationally expensive inputs to stress the efficiency of LLM solutions. To assess the code efficiency, DPE profiles the new solution and compares it globally against a set of reference solutions that exhibit distinct efficiency levels, where the matched level defines its efficiency score. As a proof of concept, we use DPE to create EvalPerf, a benchmark with 121 performance-challenging coding tasks. Our comprehensive evaluation draws interesting findings on the efficiency impact of model sizes, instruction tuning, and prompting. For example, while the scaling law fails to account for code efficiency, general instruction tuning benefits both code correctness and efficiency. We also evaluate the evaluation by examining the effectiveness of DPE, showing that EvalPerf is reliable and convenient to use even across platforms.

Ranking model plays an essential role in e-commerce search and recommendation. An effective ranking model should give a personalized ranking list for each user according to the user preference. Existing algorithms usually extract a user representation vector from the user behavior sequence, then feed the vector into a feed-forward network (FFN) together with other features for feature interactions, and finally produce a personalized ranking score. Despite tremendous progress in the past, there is still room for improvement. Firstly, the personalized patterns of feature interactions for different users are not explicitly modeled. Secondly, most of existing algorithms have poor personalized ranking results for long-tail users with few historical behaviors due to the data sparsity. To overcome the two challenges, we propose Attention Weighted Mixture of Experts (AW-MoE) with contrastive learning for personalized ranking. Firstly, AW-MoE leverages the MoE framework to capture personalized feature interactions for different users. To model the user preference, the user behavior sequence is simultaneously fed into expert networks and the gate network. Within the gate network, one gate unit and one activation unit are designed to adaptively learn the fine-grained activation vector for experts using an attention mechanism. Secondly, a random masking strategy is applied to the user behavior sequence to simulate long-tail users, and an auxiliary contrastive loss is imposed to the output of the gate network to improve the model generalization for these users. This is validated by a higher performance gain on the long-tail user test set. Experiment results on a JD real production dataset and a public dataset demonstrate the effectiveness of AW-MoE, which significantly outperforms state-of-art methods. Notably, AW-MoE has been successfully deployed in the JD e-commerce search engine, ...

A major barrier to deploying current machine learning models lies in their non-reliability to dataset shifts. To resolve this problem, most existing studies attempted to transfer stable information to unseen environments. Particularly, independent causal mechanisms-based methods proposed to remove mutable causal mechanisms via the do-operator. Compared to previous methods, the obtained stable predictors are more effective in identifying stable information. However, a key question remains: which subset of this whole stable information should the model transfer, in order to achieve optimal generalization ability? To answer this question, we present a comprehensive minimax analysis from a causal perspective. Specifically, we first provide a graphical condition for the whole stable set to be optimal. When this condition fails, we surprisingly find with an example that this whole stable set, although can fully exploit stable information, is not the optimal one to transfer. To identify the optimal subset under this case, we propose to estimate the worst-case risk with a novel optimization scheme over the intervention functions on mutable causal mechanisms. We then propose an efficient algorithm to search for the subset with minimal worst-case risk, based on a newly defined equivalence relation between stable subsets. Compared to the exponential cost of exhaustively searching over all subsets, our searching strategy enjoys a polynomial complexity. The effectiveness and efficiency of our methods are demonstrated on synthetic data and the diagnosis of Alzheimer's disease.

Deep learning has been actively applied to time series forecasting, leading to a deluge of new methods, belonging to the class of historical-value models. Yet, despite the attractive properties of time-index models, such as being able to model the continuous nature of underlying time series dynamics, little attention has been given to them. Indeed, while naive deep time-index models are far more expressive than the manually predefined function representations of classical time-index models, they are inadequate for forecasting, being unable to generalize to unseen time steps due to the lack of inductive bias. In this paper, we propose DeepTime, a meta-optimization framework to learn deep time-index models which overcome these limitations, yielding an efficient and accurate forecasting model. Extensive experiments on real world datasets in the long sequence time-series forecasting setting demonstrate that our approach achieves competitive results with state-of-the-art methods, and is highly efficient. Code is available at https://github.com/salesforce/DeepTime.

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.

Text classification is a fundamental language task in Natural Language Processing. A variety of sequential models is capable making good predictions yet there is lack of connection between language semantics and prediction results. This paper proposes a novel influence score (I-score), a greedy search algorithm called Backward Dropping Algorithm (BDA), and a novel feature engineering technique called the "dagger technique". First, the paper proposes a novel influence score (I-score) to detect and search for the important language semantics in text document that are useful for making good prediction in text classification tasks. Next, a greedy search algorithm called the Backward Dropping Algorithm is proposed to handle long-term dependencies in the dataset. Moreover, the paper proposes a novel engineering technique called the "dagger technique" that fully preserve the relationship between explanatory variable and response variable. The proposed techniques can be further generalized into any feed-forward Artificial Neural Networks (ANNs) and Convolutional Neural Networks (CNNs), and any neural network. A real-world application on the Internet Movie Database (IMDB) is used and the proposed methods are applied to improve prediction performance with an 81% error reduction comparing with other popular peers if I-score and "dagger technique" are not implemented.

The Kov\'ats Retention index (RI) is a quantity measured using gas chromatography and commonly used in the identification of chemical structures. Creating libraries of observed RI values is a laborious task, so we explore the use of a deep neural network for predicting RI values from structure for standard semipolar columns. This network generated predictions with a mean absolute error of 15.1 and, in a quantification of the tail of the error distribution, a 95th percentile absolute error of 46.5. Because of the Artificial Intelligence Retention Indices (AIRI) network's accuracy, it was used to predict RI values for the NIST EI-MS spectral libraries. These RI values are used to improve chemical identification methods and the quality of the library. Estimating uncertainty is an important practical need when using prediction models. To quantify the uncertainty of our network for each individual prediction, we used the outputs of an ensemble of 8 networks to calculate a predicted standard deviation for each RI value prediction. This predicted standard deviation was corrected to follow the error between observed and predicted RI values. The Z scores using these predicted standard deviations had a standard deviation of 1.52 and a 95th percentile absolute Z score corresponding to a mean RI value of 42.6.

The in-memory algorithms for approximate nearest neighbor search (ANNS) have achieved great success for fast high-recall search, but are extremely expensive when handling very large scale database. Thus, there is an increasing request for the hybrid ANNS solutions with small memory and inexpensive solid-state drive (SSD). In this paper, we present a simple but efficient memory-disk hybrid indexing and search system, named SPANN, that follows the inverted index methodology. It stores the centroid points of the posting lists in the memory and the large posting lists in the disk. We guarantee both disk-access efficiency (low latency) and high recall by effectively reducing the disk-access number and retrieving high-quality posting lists. In the index-building stage, we adopt a hierarchical balanced clustering algorithm to balance the length of posting lists and augment the posting list by adding the points in the closure of the corresponding clusters. In the search stage, we use a query-aware scheme to dynamically prune the access of unnecessary posting lists. Experiment results demonstrate that SPANN is 2times faster than the state-of-the-art ANNS solution DiskANN to reach the same recall quality 90% with same memory cost in three billion-scale datasets. It can reach 90% recall@1 and recall@10 in just around one millisecond with only 32GB memory cost. Code is available at: {\footnotesizeblue{https://github.com/microsoft/SPTAG}}.

Well-known activation functions like ReLU or Leaky ReLU are non-differentiable at the origin. Over the years, many smooth approximations of ReLU have been proposed using various smoothing techniques. We propose new smooth approximations of a non-differentiable activation function by convolving it with approximate identities. In particular, we present smooth approximations of Leaky ReLU and show that they outperform several well-known activation functions in various datasets and models. We call this function Smooth Activation Unit (SAU). Replacing ReLU by SAU, we get 5.12% improvement with ShuffleNet V2 (2.0x) model on CIFAR100 dataset.

Program synthesis is challenging largely because of the difficulty of search in a large space of programs. Human programmers routinely tackle the task of writing complex programs by writing sub-programs and then analyzing their intermediate results to compose them in appropriate ways. Motivated by this intuition, we present a new synthesis approach that leverages learning to guide a bottom-up search over programs. In particular, we train a model to prioritize compositions of intermediate values during search conditioned on a given set of input-output examples. This is a powerful combination because of several emergent properties. First, in bottom-up search, intermediate programs can be executed, providing semantic information to the neural network. Second, given the concrete values from those executions, we can exploit rich features based on recent work on property signatures. Finally, bottom-up search allows the system substantial flexibility in what order to generate the solution, allowing the synthesizer to build up a program from multiple smaller sub-programs. Overall, our empirical evaluation finds that the combination of learning and bottom-up search is remarkably effective, even with simple supervised learning approaches. We demonstrate the effectiveness of our technique on two datasets, one from the SyGuS competition and one of our own creation.

Preference learning algorithms (e.g., RLHF and DPO) are frequently used to steer LLMs to produce generations that are more preferred by humans, but our understanding of their inner workings is still limited. In this work, we study the conventional wisdom that preference learning trains models to assign higher likelihoods to more preferred outputs than less preferred outputs, measured via ranking accuracy. Surprisingly, we find that most state-of-the-art preference-tuned models achieve a ranking accuracy of less than 60% on common preference datasets. We furthermore derive the idealized ranking accuracy that a preference-tuned LLM would achieve if it optimized the DPO or RLHF objective perfectly. We demonstrate that existing models exhibit a significant alignment gap -- i.e., a gap between the observed and idealized ranking accuracies. We attribute this discrepancy to the DPO objective, which is empirically and theoretically ill-suited to fix even mild ranking errors in the reference model, and derive a simple and efficient formula for quantifying the difficulty of learning a given preference datapoint. Finally, we demonstrate that ranking accuracy strongly correlates with the empirically popular win rate metric when the model is close to the reference model used in the objective, shedding further light on the differences between on-policy (e.g., RLHF) and off-policy (e.g., DPO) preference learning algorithms.

In this paper, we present RayTracer.jl, a renderer in Julia that is fully differentiable using source-to-source Automatic Differentiation (AD). This means that RayTracer not only renders 2D images from 3D scene parameters, but it can be used to optimize for model parameters that generate a target image in a Differentiable Programming (DP) pipeline. We interface our renderer with the deep learning library Flux for use in combination with neural networks. We demonstrate the use of this differentiable renderer in rendering tasks and in solving inverse graphics problems.

Recent developments in representational learning for information retrieval can be organized in a conceptual framework that establishes two pairs of contrasts: sparse vs. dense representations and unsupervised vs. learned representations. Sparse learned representations can further be decomposed into expansion and term weighting components. This framework allows us to understand the relationship between recently proposed techniques such as DPR, ANCE, DeepCT, DeepImpact, and COIL, and furthermore, gaps revealed by our analysis point to "low hanging fruit" in terms of techniques that have yet to be explored. We present a novel technique dubbed "uniCOIL", a simple extension of COIL that achieves to our knowledge the current state-of-the-art in sparse retrieval on the popular MS MARCO passage ranking dataset. Our implementation using the Anserini IR toolkit is built on the Lucene search library and thus fully compatible with standard inverted indexes.

Domain generalization (DG) seeks to learn robust models that generalize well under unknown distribution shifts. As a critical aspect of DG, optimizer selection has not been explored in depth. Currently, most DG methods follow the widely used benchmark, DomainBed, and utilize Adam as the default optimizer for all datasets. However, we reveal that Adam is not necessarily the optimal choice for the majority of current DG methods and datasets. Based on the perspective of loss landscape flatness, we propose a novel approach, Flatness-Aware Minimization for Domain Generalization (FAD), which can efficiently optimize both zeroth-order and first-order flatness simultaneously for DG. We provide theoretical analyses of the FAD's out-of-distribution (OOD) generalization error and convergence. Our experimental results demonstrate the superiority of FAD on various DG datasets. Additionally, we confirm that FAD is capable of discovering flatter optima in comparison to other zeroth-order and first-order flatness-aware optimization methods.

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

Democratization of machine learning requires architectures that automatically adapt to new problems. Neural Differential Equations (NDEs) have emerged as a popular modeling framework by removing the need for ML practitioners to choose the number of layers in a recurrent model. While we can control the computational cost by choosing the number of layers in standard architectures, in NDEs the number of neural network evaluations for a forward pass can depend on the number of steps of the adaptive ODE solver. But, can we force the NDE to learn the version with the least steps while not increasing the training cost? Current strategies to overcome slow prediction require high order automatic differentiation, leading to significantly higher training time. We describe a novel regularization method that uses the internal cost heuristics of adaptive differential equation solvers combined with discrete adjoint sensitivities to guide the training process towards learning NDEs that are easier to solve. This approach opens up the blackbox numerical analysis behind the differential equation solver's algorithm and directly uses its local error estimates and stiffness heuristics as cheap and accurate cost estimates. We incorporate our method without any change in the underlying NDE framework and show that our method extends beyond Ordinary Differential Equations to accommodate Neural Stochastic Differential Equations. We demonstrate how our approach can halve the prediction time and, unlike other methods which can increase the training time by an order of magnitude, we demonstrate similar reduction in training times. Together this showcases how the knowledge embedded within state-of-the-art equation solvers can be used to enhance machine learning.

Automatic analysis of the enormous sets of images is a critical task in life sciences. This faces many challenges such as: algorithms are highly parameterized, significant human input is intertwined, and lacking a standard meta-visualization approach. This paper proposes an alternative iterative approach for optimizing input parameters, saving time by minimizing the user involvement, and allowing for understanding the workflow of algorithms and discovering new ones. The main focus is on developing an interactive visualization technique that enables users to analyze the relationships between sampled input parameters and corresponding output. This technique is implemented as a prototype called Veni Vidi Vici, or "I came, I saw, I conquered." This strategy is inspired by the mathematical formulas of numbering computable functions and is developed atop ImageJ, a scientific image processing program. A case study is presented to investigate the proposed framework. Finally, the paper explores some potential future issues in the application of the proposed approach in parameter space analysis in visualization.

We present a new approach for the approximate K-nearest neighbor search based on navigable small world graphs with controllable hierarchy (Hierarchical NSW, HNSW). The proposed solution is fully graph-based, without any need for additional search structures, which are typically used at the coarse search stage of the most proximity graph techniques. Hierarchical NSW incrementally builds a multi-layer structure consisting from hierarchical set of proximity graphs (layers) for nested subsets of the stored elements. The maximum layer in which an element is present is selected randomly with an exponentially decaying probability distribution. This allows producing graphs similar to the previously studied Navigable Small World (NSW) structures while additionally having the links separated by their characteristic distance scales. Starting search from the upper layer together with utilizing the scale separation boosts the performance compared to NSW and allows a logarithmic complexity scaling. Additional employment of a heuristic for selecting proximity graph neighbors significantly increases performance at high recall and in case of highly clustered data. Performance evaluation has demonstrated that the proposed general metric space search index is able to strongly outperform previous opensource state-of-the-art vector-only approaches. Similarity of the algorithm to the skip list structure allows straightforward balanced distributed implementation.

Choosing automatically the right algorithm using problem descriptors is a classical component of combinatorial optimization. It is also a good tool for making evolutionary algorithms fast, robust and versatile. We present Shiwa, an algorithm good at both discrete and continuous, noisy and noise-free, sequential and parallel, black-box optimization. Our algorithm is experimentally compared to competitors on YABBOB, a BBOB comparable testbed, and on some variants of it, and then validated on several real world testbeds.

Experts advising decision-makers are likely to display expertise which varies as a function of the problem instance. In practice, this may lead to sub-optimal or discriminatory decisions against minority cases. In this work we model such changes in depth and breadth of knowledge as a partitioning of the problem space into regions of differing expertise. We provide here new algorithms that explicitly consider and adapt to the relationship between problem instances and experts' knowledge. We first propose and highlight the drawbacks of a naive approach based on nearest neighbor queries. To address these drawbacks we then introduce a novel algorithm - expertise trees - that constructs decision trees enabling the learner to select appropriate models. We provide theoretical insights and empirically validate the improved performance of our novel approach on a range of problems for which existing methods proved to be inadequate.

We introduce ADAHESSIAN, a second order stochastic optimization algorithm which dynamically incorporates the curvature of the loss function via ADAptive estimates of the HESSIAN. Second order algorithms are among the most powerful optimization algorithms with superior convergence properties as compared to first order methods such as SGD and Adam. The main disadvantage of traditional second order methods is their heavier per iteration computation and poor accuracy as compared to first order methods. To address these, we incorporate several novel approaches in ADAHESSIAN, including: (i) a fast Hutchinson based method to approximate the curvature matrix with low computational overhead; (ii) a root-mean-square exponential moving average to smooth out variations of the Hessian diagonal across different iterations; and (iii) a block diagonal averaging to reduce the variance of Hessian diagonal elements. We show that ADAHESSIAN achieves new state-of-the-art results by a large margin as compared to other adaptive optimization methods, including variants of Adam. In particular, we perform extensive tests on CV, NLP, and recommendation system tasks and find that ADAHESSIAN: (i) achieves 1.80%/1.45% higher accuracy on ResNets20/32 on Cifar10, and 5.55% higher accuracy on ImageNet as compared to Adam; (ii) outperforms AdamW for transformers by 0.13/0.33 BLEU score on IWSLT14/WMT14 and 2.7/1.0 PPL on PTB/Wikitext-103; (iii) outperforms AdamW for SqueezeBert by 0.41 points on GLUE; and (iv) achieves 0.032% better score than Adagrad for DLRM on the Criteo Ad Kaggle dataset. Importantly, we show that the cost per iteration of ADAHESSIAN is comparable to first order methods, and that it exhibits robustness towards its hyperparameters.

Modeling users' dynamic preferences from historical behaviors lies at the core of modern recommender systems. Due to the diverse nature of user interests, recent advances propose the multi-interest networks to encode historical behaviors into multiple interest vectors. In real scenarios, the corresponding items of captured interests are usually retrieved together to get exposure and collected into training data, which produces dependencies among interests. Unfortunately, multi-interest networks may incorrectly concentrate on subtle dependencies among captured interests. Misled by these dependencies, the spurious correlations between irrelevant interests and targets are captured, resulting in the instability of prediction results when training and test distributions do not match. In this paper, we introduce the widely used Hilbert-Schmidt Independence Criterion (HSIC) to measure the degree of independence among captured interests and empirically show that the continuous increase of HSIC may harm model performance. Based on this, we propose a novel multi-interest network, named DEep Stable Multi-Interest Learning (DESMIL), which tries to eliminate the influence of subtle dependencies among captured interests via learning weights for training samples and make model concentrate more on underlying true causation. We conduct extensive experiments on public recommendation datasets, a large-scale industrial dataset and the synthetic datasets which simulate the out-of-distribution data. Experimental results demonstrate that our proposed DESMIL outperforms state-of-the-art models by a significant margin. Besides, we also conduct comprehensive model analysis to reveal the reason why DESMIL works to a certain extent.

Discrete diffusion models with absorbing processes have shown promise in language modeling. The key quantities to be estimated are the ratios between the marginal probabilities of two transitive states at all timesteps, called the concrete score. In this paper, we reveal that the concrete score in absorbing diffusion can be expressed as conditional probabilities of clean data, multiplied by a time-dependent scalar in an analytic form. Motivated by this finding, we propose reparameterized absorbing discrete diffusion (RADD), a dedicated diffusion model without time-condition that characterizes the time-independent conditional probabilities. Besides its simplicity, RADD can reduce the number of function evaluations (NFEs) by caching the output of the time-independent network when the noisy sample remains unchanged in a sampling interval. Empirically, RADD is up to 3.5 times faster while achieving similar performance with the strongest baseline. Built upon the new perspective of conditional distributions, we further unify absorbing discrete diffusion and any-order autoregressive models (AO-ARMs), showing that the upper bound on the negative log-likelihood for the diffusion model can be interpreted as an expected negative log-likelihood for AO-ARMs. Further, our RADD models achieve SOTA performance among diffusion models on 5 zero-shot language modeling benchmarks (measured by perplexity) at the GPT-2 scale. Our code is available at https://github.com/ML-GSAI/RADD.

This paper offers a new perspective to ease the challenge of domain generalization, which involves maintaining robust results even in unseen environments. Our design focuses on the decision-making process in the final classifier layer. Specifically, we propose treating the element-wise contributions to the final results as the rationale for making a decision and representing the rationale for each sample as a matrix. For a well-generalized model, we suggest the rationale matrices for samples belonging to the same category should be similar, indicating the model relies on domain-invariant clues to make decisions, thereby ensuring robust results. To implement this idea, we introduce a rationale invariance loss as a simple regularization technique, requiring only a few lines of code. Our experiments demonstrate that the proposed approach achieves competitive results across various datasets, despite its simplicity. Code is available at https://github.com/liangchen527/RIDG.

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.

Direct Preference Optimization (DPO), which derives reward signals directly from pairwise preference data, has shown its effectiveness on aligning Large Language Models (LLMs) with human preferences. Despite its widespread use across various tasks, DPO has been criticized for its sensitivity to the SFT's effectiveness and its hindrance to the learning capacity towards human-preferred responses, leading to less satisfactory performance. To overcome those limitations, the theoretical understanding of DPO are indispensable but still lacking. To this end, we take a step towards theoretically analyzing and understanding the limitations of DPO. Specifically, we provide an analytical framework using the field theory to analyze the optimization process of DPO. By analyzing the gradient vector field of the DPO loss function, we find that the DPO loss function decreases the probability of producing human dispreferred data at a faster rate than it increases the probability of producing preferred data. This provides theoretical insights for understanding the limitations of DPO discovered in the related research experiments, thereby setting the foundation for its improvement.

Recent research shows that when Gradient Descent (GD) is applied to neural networks, the loss almost never decreases monotonically. Instead, the loss oscillates as gradient descent converges to its ''Edge of Stability'' (EoS). Here, we find a quantity that does decrease monotonically throughout GD training: the sharpness attained by the gradient flow solution (GFS)-the solution that would be obtained if, from now until convergence, we train with an infinitesimal step size. Theoretically, we analyze scalar neural networks with the squared loss, perhaps the simplest setting where the EoS phenomena still occur. In this model, we prove that the GFS sharpness decreases monotonically. Using this result, we characterize settings where GD provably converges to the EoS in scalar networks. Empirically, we show that GD monotonically decreases the GFS sharpness in a squared regression model as well as practical neural network architectures.

Influence maximization (IM) is formulated as selecting a set of initial users from a social network to maximize the expected number of influenced users. Researchers have made great progress in designing various traditional methods, and their theoretical design and performance gain are close to a limit. In the past few years, learning-based IM methods have emerged to achieve stronger generalization ability to unknown graphs than traditional ones. However, the development of learning-based IM methods is still limited by fundamental obstacles, including 1) the difficulty of effectively solving the objective function; 2) the difficulty of characterizing the diversified underlying diffusion patterns; and 3) the difficulty of adapting the solution under various node-centrality-constrained IM variants. To cope with the above challenges, we design a novel framework DeepIM to generatively characterize the latent representation of seed sets, and we propose to learn the diversified information diffusion pattern in a data-driven and end-to-end manner. Finally, we design a novel objective function to infer optimal seed sets under flexible node-centrality-based budget constraints. Extensive analyses are conducted over both synthetic and real-world datasets to demonstrate the overall performance of DeepIM. The code and data are available at: https://github.com/triplej0079/DeepIM.

Stochastic gradient descent method and its variants constitute the core optimization algorithms that achieve good convergence rates for solving machine learning problems. These rates are obtained especially when these algorithms are fine-tuned for the application at hand. Although this tuning process can require large computational costs, recent work has shown that these costs can be reduced by line search methods that iteratively adjust the stepsize. We propose an alternative approach to stochastic line search by using a new algorithm based on forward step model building. This model building step incorporates second-order information that allows adjusting not only the stepsize but also the search direction. Noting that deep learning model parameters come in groups (layers of tensors), our method builds its model and calculates a new step for each parameter group. This novel diagonalization approach makes the selected step lengths adaptive. We provide convergence rate analysis, and experimentally show that the proposed algorithm achieves faster convergence and better generalization in well-known test problems. More precisely, SMB requires less tuning, and shows comparable performance to other adaptive methods.

Creating test collections for offline retrieval evaluation requires human effort to judge documents' relevance. This expensive activity motivated much work in developing methods for constructing benchmarks with fewer assessment costs. In this respect, adjudication methods actively decide both which documents and the order in which experts review them, in order to better exploit the assessment budget or to lower it. Researchers evaluate the quality of those methods by measuring the correlation between the known gold ranking of systems under the full collection and the observed ranking of systems under the lower-cost one. This traditional analysis ignores whether and how the low-cost judgements impact on the statistically significant differences among systems with respect to the full collection. We fill this void by proposing a novel methodology to evaluate how the low-cost adjudication methods preserve the pairwise significant differences between systems as the full collection. In other terms, while traditional approaches look for stability in answering the question "is system A better than system B?", our proposed approach looks for stability in answering the question "is system A significantly better than system B?", which is the ultimate questions researchers need to answer to guarantee the generalisability of their results. Among other results, we found that the best methods in terms of ranking of systems correlation do not always match those preserving statistical significance.

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

Minimizing the difference of two submodular (DS) functions is a problem that naturally occurs in various machine learning problems. Although it is well known that a DS problem can be equivalently formulated as the minimization of the difference of two convex (DC) functions, existing algorithms do not fully exploit this connection. A classical algorithm for DC problems is called the DC algorithm (DCA). We introduce variants of DCA and its complete form (CDCA) that we apply to the DC program corresponding to DS minimization. We extend existing convergence properties of DCA, and connect them to convergence properties on the DS problem. Our results on DCA match the theoretical guarantees satisfied by existing DS algorithms, while providing a more complete characterization of convergence properties. In the case of CDCA, we obtain a stronger local minimality guarantee. Our numerical results show that our proposed algorithms outperform existing baselines on two applications: speech corpus selection and feature selection.

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.

Domain generalization (DG) is a principal task to evaluate the robustness of computer vision models. Many previous studies have used normalization for DG. In normalization, statistics and normalized features are regarded as style and content, respectively. However, it has a content variation problem when removing style because the boundary between content and style is unclear. This study addresses this problem from the frequency domain perspective, where amplitude and phase are considered as style and content, respectively. First, we verify the quantitative phase variation of normalization through the mathematical derivation of the Fourier transform formula. Then, based on this, we propose a novel normalization method, PCNorm, which eliminates style only as the preserving content through spectral decomposition. Furthermore, we propose advanced PCNorm variants, CCNorm and SCNorm, which adjust the degrees of variations in content and style, respectively. Thus, they can learn domain-agnostic representations for DG. With the normalization methods, we propose ResNet-variant models, DAC-P and DAC-SC, which are robust to the domain gap. The proposed models outperform other recent DG methods. The DAC-SC achieves an average state-of-the-art performance of 65.6% on five datasets: PACS, VLCS, Office-Home, DomainNet, and TerraIncognita.

Instruction tuning has emerged as a key step in aligning large language models. One of the central challenges of instruction tuning is dataset selection, as the composition of the instruction tuning dataset can significantly impact downstream performance. In particular, researchers have hypothesized that dataset diversity and dataset quality are important indicators of downstream performance. However, it is not clear how to automatically select high quality and diverse data or how exactly quality and diversity affect instruction following ability. To resolve these issues, we propose a new algorithm, Quality-Diversity Instruction Tuning (QDIT). QDIT provides a principled algorithm to control dataset diversity and quality, allowing us to conduct an in depth study on the effect of diversity and quality on instruction tuning performance. From this study we draw two key insights (1) there is a natural tradeoff between dataset diversity and quality and (2) increasing dataset diversity significantly improves the worst case instruction following performance, therefore improving robustness. We validate the performance of QDIT on several large scale instruction tuning datasets, where we find it can improve worst case performance by 18% while maintaining or improving average performance compared to quality driven baselines.

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

Mirror descent value iteration (MDVI), an abstraction of Kullback-Leibler (KL) and entropy-regularized reinforcement learning (RL), has served as the basis for recent high-performing practical RL algorithms. However, despite the use of function approximation in practice, the theoretical understanding of MDVI has been limited to tabular Markov decision processes (MDPs). We study MDVI with linear function approximation through its sample complexity required to identify an varepsilon-optimal policy with probability 1-delta under the settings of an infinite-horizon linear MDP, generative model, and G-optimal design. We demonstrate that least-squares regression weighted by the variance of an estimated optimal value function of the next state is crucial to achieving minimax optimality. Based on this observation, we present Variance-Weighted Least-Squares MDVI (VWLS-MDVI), the first theoretical algorithm that achieves nearly minimax optimal sample complexity for infinite-horizon linear MDPs. Furthermore, we propose a practical VWLS algorithm for value-based deep RL, Deep Variance Weighting (DVW). Our experiments demonstrate that DVW improves the performance of popular value-based deep RL algorithms on a set of MinAtar benchmarks.

Automatic differentiation (AD) in reverse mode (RAD) is a central component of deep learning and other uses of large-scale optimization. Commonly used RAD algorithms such as backpropagation, however, are complex and stateful, hindering deep understanding, improvement, and parallel execution. This paper develops a simple, generalized AD algorithm calculated from a simple, natural specification. The general algorithm is then specialized by varying the representation of derivatives. In particular, applying well-known constructions to a naive representation yields two RAD algorithms that are far simpler than previously known. In contrast to commonly used RAD implementations, the algorithms defined here involve no graphs, tapes, variables, partial derivatives, or mutation. They are inherently parallel-friendly, correct by construction, and usable directly from an existing programming language with no need for new data types or programming style, thanks to use of an AD-agnostic compiler plugin.

Solving mathematical problems requires advanced reasoning abilities and presents notable challenges for large language models. Previous works usually synthesize data from proprietary models to augment existing datasets, followed by instruction tuning to achieve top-tier results. However, our analysis of these datasets reveals severe biases towards easy queries, with frequent failures to generate any correct response for the most challenging queries. Hypothesizing that difficult queries are crucial to learn complex reasoning, we propose Difficulty-Aware Rejection Tuning (DART), a method that allocates difficult queries more trials during the synthesis phase, enabling more extensive training on difficult samples. Utilizing DART, we have created new datasets for mathematical problem-solving that focus more on difficult queries and are substantially smaller than previous ones. Remarkably, our synthesis process solely relies on a 7B-sized open-weight model, without reliance on the commonly used proprietary GPT-4. We fine-tune various base models on our datasets ranging from 7B to 70B in size, resulting in a series of strong models called DART-MATH. In comprehensive in-domain and out-of-domain evaluation on 6 mathematical benchmarks, DART-MATH outperforms vanilla rejection tuning significantly, being superior or comparable to previous arts, despite using much smaller datasets and no proprietary models. Furthermore, our results position our synthetic datasets as the most effective and cost-efficient publicly available resources for advancing mathematical problem-solving.

In neural Information Retrieval (IR), ongoing research is directed towards improving the first retriever in ranking pipelines. Learning dense embeddings to conduct retrieval using efficient approximate nearest neighbors methods has proven to work well. Meanwhile, there has been a growing interest in learning sparse representations for documents and queries, that could inherit from the desirable properties of bag-of-words models such as the exact matching of terms and the efficiency of inverted indexes. Introduced recently, the SPLADE model provides highly sparse representations and competitive results with respect to state-of-the-art dense and sparse approaches. In this paper, we build on SPLADE and propose several significant improvements in terms of effectiveness and/or efficiency. More specifically, we modify the pooling mechanism, benchmark a model solely based on document expansion, and introduce models trained with distillation. We also report results on the BEIR benchmark. Overall, SPLADE is considerably improved with more than 9\% gains on NDCG@10 on TREC DL 2019, leading to state-of-the-art results on the BEIR benchmark.

Given the complexity and lack of transparency in deep neural networks (DNNs), extensive efforts have been made to make these systems more interpretable or explain their behaviors in accessible terms. Unlike most reviews, which focus on algorithmic and model-centric perspectives, this work takes a "data-centric" view, examining how data collection, processing, and analysis contribute to explainable AI (XAI). We categorize existing work into three categories subject to their purposes: interpretations of deep models, referring to feature attributions and reasoning processes that correlate data points with model outputs; influences of training data, examining the impact of training data nuances, such as data valuation and sample anomalies, on decision-making processes; and insights of domain knowledge, discovering latent patterns and fostering new knowledge from data and models to advance social values and scientific discovery. Specifically, we distill XAI methodologies into data mining operations on training and testing data across modalities, such as images, text, and tabular data, as well as on training logs, checkpoints, models and other DNN behavior descriptors. In this way, our study offers a comprehensive, data-centric examination of XAI from a lens of data mining methods and applications.

In product search, the retrieval of candidate products before re-ranking is more critical and challenging than other search like web search, especially for tail queries, which have a complex and specific search intent. In this paper, we present a hybrid system for e-commerce search deployed at Walmart that combines traditional inverted index and embedding-based neural retrieval to better answer user tail queries. Our system significantly improved the relevance of the search engine, measured by both offline and online evaluations. The improvements were achieved through a combination of different approaches. We present a new technique to train the neural model at scale. and describe how the system was deployed in production with little impact on response time. We highlight multiple learnings and practical tricks that were used in the deployment of this system.

Denoising Diffusion Probabilistic Models (DDPMs) achieve state-of-the-art performance in synthesizing new images from random noise, but they lack meaningful latent space that encodes data into features. Recent DDPM-based editing techniques try to mitigate this issue by inverting images back to their approximated staring noise. In this work, we study the relation between the initial Gaussian noise, the samples generated from it, and their corresponding latent encodings obtained through the inversion procedure. First, we interpret their spatial distance relations to show the inaccuracy of the DDIM inversion technique by localizing latent representations manifold between the initial noise and generated samples. Then, we demonstrate the peculiar relation between initial Gaussian noise and its corresponding generations during diffusion training, showing that the high-level features of generated images stabilize rapidly, keeping the spatial distance relationship between noises and generations consistent throughout the training.

Recent advances in the fields of Information Retrieval and Machine Learning have focused on improving the performance of search engines to enhance the user experience, especially in the world of online shopping. The focus has thus been on leveraging cutting-edge learning techniques and relying on large enriched datasets. This paper introduces the Shopping Queries Image Dataset (SQID), an extension of the Amazon Shopping Queries Dataset enriched with image information associated with 190,000 products. By integrating visual information, SQID facilitates research around multimodal learning techniques that can take into account both textual and visual information for improving product search and ranking. We also provide experimental results leveraging SQID and pretrained models, showing the value of using multimodal data for search and ranking. SQID is available at: https://github.com/Crossing-Minds/shopping-queries-image-dataset.

This paper strives to measure apparent skin color in computer vision, beyond a unidimensional scale on skin tone. In their seminal paper Gender Shades, Buolamwini and Gebru have shown how gender classification systems can be biased against women with darker skin tones. Subsequently, fairness researchers and practitioners have adopted the Fitzpatrick skin type classification as a common measure to assess skin color bias in computer vision systems. While effective, the Fitzpatrick scale only focuses on the skin tone ranging from light to dark. Towards a more comprehensive measure of skin color, we introduce the hue angle ranging from red to yellow. When applied to images, the hue dimension reveals additional biases related to skin color in both computer vision datasets and models. We then recommend multidimensional skin color scales, relying on both skin tone and hue, for fairness assessments.

Intrusion detection system (IDS) is an important part of enterprise security system architecture. In particular, anomaly-based IDS has been widely applied to detect abnormal process behaviors that deviate from the majority. However, such abnormal behavior usually consists of a series of low-level heterogeneous events. The gap between the low-level events and the high-level abnormal behaviors makes it hard to infer which single events are related to the real abnormal activities, especially considering that there are massive "noisy" low-level events happening in between. Hence, the existing work that focus on detecting single entities/events can hardly achieve high detection accuracy. Different from previous work, we design and implement GID, an efficient graph-based intrusion detection technique that can identify abnormal event sequences from a massive heterogeneous process traces with high accuracy. GID first builds a compact graph structure to capture the interactions between different system entities. The suspiciousness or anomaly score of process paths is then measured by leveraging random walk technique to the constructed acyclic directed graph. To eliminate the score bias from the path length, the Box-Cox power transformation based approach is introduced to normalize the anomaly scores so that the scores of paths of different lengths have the same distribution. The efficiency of suspicious path discovery is further improved by the proposed optimization scheme. We fully implement our GID algorithm and deploy it into a real enterprise security system, and it greatly helps detect the advanced threats, and optimize the incident response. Executing GID on system monitoring datasets showing that GID is efficient (about 2 million records per minute) and accurate (higher than 80% in terms of detection rate).

Recent advancements in Zero-shot Neural Architecture Search (NAS) highlight the efficacy of zero-cost proxies in various NAS benchmarks. Several studies propose the automated design of zero-cost proxies to achieve SOTA performance but require tedious searching progress. Furthermore, we identify a critical issue with current zero-cost proxies: they aggregate node-wise zero-cost statistics without considering the fact that not all nodes in a neural network equally impact performance estimation. Our observations reveal that node-wise zero-cost statistics significantly vary in their contributions to performance, with each node exhibiting a degree of uncertainty. Based on this insight, we introduce a novel method called Parametric Zero-Cost Proxies (ParZC) framework to enhance the adaptability of zero-cost proxies through parameterization. To address the node indiscrimination, we propose a Mixer Architecture with Bayesian Network (MABN) to explore the node-wise zero-cost statistics and estimate node-specific uncertainty. Moreover, we propose DiffKendall as a loss function to directly optimize Kendall's Tau coefficient in a differentiable manner so that our ParZC can better handle the discrepancies in ranking architectures. Comprehensive experiments on NAS-Bench-101, 201, and NDS demonstrate the superiority of our proposed ParZC compared to existing zero-shot NAS methods. Additionally, we demonstrate the versatility and adaptability of ParZC by transferring it to the Vision Transformer search space.

The lack of adversarial robustness has been recognized as an important issue for state-of-the-art machine learning (ML) models, e.g., deep neural networks (DNNs). Thereby, robustifying ML models against adversarial attacks is now a major focus of research. However, nearly all existing defense methods, particularly for robust training, made the white-box assumption that the defender has the access to the details of an ML model (or its surrogate alternatives if available), e.g., its architectures and parameters. Beyond existing works, in this paper we aim to address the problem of black-box defense: How to robustify a black-box model using just input queries and output feedback? Such a problem arises in practical scenarios, where the owner of the predictive model is reluctant to share model information in order to preserve privacy. To this end, we propose a general notion of defensive operation that can be applied to black-box models, and design it through the lens of denoised smoothing (DS), a first-order (FO) certified defense technique. To allow the design of merely using model queries, we further integrate DS with the zeroth-order (gradient-free) optimization. However, a direct implementation of zeroth-order (ZO) optimization suffers a high variance of gradient estimates, and thus leads to ineffective defense. To tackle this problem, we next propose to prepend an autoencoder (AE) to a given (black-box) model so that DS can be trained using variance-reduced ZO optimization. We term the eventual defense as ZO-AE-DS. In practice, we empirically show that ZO-AE- DS can achieve improved accuracy, certified robustness, and query complexity over existing baselines. And the effectiveness of our approach is justified under both image classification and image reconstruction tasks. Codes are available at https://github.com/damon-demon/Black-Box-Defense.

We deal with the combinatorial problem of learning directed acyclic graph (DAG) structure from observational data adhering to a linear structural equation model (SEM). Leveraging advances in differentiable, nonconvex characterizations of acyclicity, recent efforts have advocated a continuous constrained optimization paradigm to efficiently explore the space of DAGs. Most existing methods employ lasso-type score functions to guide this search, which (i) require expensive penalty parameter retuning when the unknown SEM noise variances change across problem instances; and (ii) implicitly rely on limiting homoscedasticity assumptions. In this work, we propose a new convex score function for sparsity-aware learning of linear DAGs, which incorporates concomitant estimation of scale and thus effectively decouples the sparsity parameter from the exogenous noise levels. Regularization via a smooth, nonconvex acyclicity penalty term yields CoLiDE (Concomitant Linear DAG Estimation), a regression-based criterion amenable to efficient gradient computation and closed-form estimation of noise variances in heteroscedastic scenarios. Our algorithm outperforms state-of-the-art methods without incurring added complexity, especially when the DAGs are larger and the noise level profile is heterogeneous. We also find CoLiDE exhibits enhanced stability manifested via reduced standard deviations in several domain-specific metrics, underscoring the robustness of our novel linear DAG estimator.

DARTS is a popular algorithm for neural architecture search (NAS). Despite its great advantage in search efficiency, DARTS often suffers weak stability, which reflects in the large variation among individual trials as well as the sensitivity to the hyper-parameters of the search process. This paper owes such instability to an optimization gap between the super-network and its sub-networks, namely, improving the validation accuracy of the super-network does not necessarily lead to a higher expectation on the performance of the sampled sub-networks. Then, we point out that the gap is due to the inaccurate estimation of the architectural gradients, based on which we propose an amended estimation method. Mathematically, our method guarantees a bounded error from the true gradients while the original estimation does not. Our approach bridges the gap from two aspects, namely, amending the estimation on the architectural gradients, and unifying the hyper-parameter settings in the search and re-training stages. Experiments on CIFAR10 and ImageNet demonstrate that our approach largely improves search stability and, more importantly, enables DARTS-based approaches to explore much larger search spaces that have not been investigated before.

This paper investigates the application of Deep Reinforcement Learning (DRL) for Environment, Social, and Governance (ESG) financial portfolio management, with a specific focus on the potential benefits of ESG score-based market regulation. We leveraged an Advantage Actor-Critic (A2C) agent and conducted our experiments using environments encoded within the OpenAI Gym, adapted from the FinRL platform. The study includes a comparative analysis of DRL agent performance under standard Dow Jones Industrial Average (DJIA) market conditions and a scenario where returns are regulated in line with company ESG scores. In the ESG-regulated market, grants were proportionally allotted to portfolios based on their returns and ESG scores, while taxes were assigned to portfolios below the mean ESG score of the index. The results intriguingly reveal that the DRL agent within the ESG-regulated market outperforms the standard DJIA market setup. Furthermore, we considered the inclusion of ESG variables in the agent state space, and compared this with scenarios where such data were excluded. This comparison adds to the understanding of the role of ESG factors in portfolio management decision-making. We also analyze the behaviour of the DRL agent in IBEX 35 and NASDAQ-100 indexes. Both the A2C and Proximal Policy Optimization (PPO) algorithms were applied to these additional markets, providing a broader perspective on the generalization of our findings. This work contributes to the evolving field of ESG investing, suggesting that market regulation based on ESG scoring can potentially improve DRL-based portfolio management, with significant implications for sustainable investing strategies.

Recovering causal relationships from data is an important problem. Using observational data, one can typically only recover causal graphs up to a Markov equivalence class and additional assumptions or interventional data are needed for complete recovery. In this work, under some standard assumptions, we study causal graph discovery via adaptive interventions with node-dependent interventional costs. For this setting, we show that no algorithm can achieve an approximation guarantee that is asymptotically better than linear in the number of vertices with respect to the verification number; a well-established benchmark for adaptive search algorithms. Motivated by this negative result, we define a new benchmark that captures the worst-case interventional cost for any search algorithm. Furthermore, with respect to this new benchmark, we provide adaptive search algorithms that achieve logarithmic approximations under various settings: atomic, bounded size interventions and generalized cost objectives.

Denoising is intuitively related to projection. Indeed, under the manifold hypothesis, adding random noise is approximately equivalent to orthogonal perturbation. Hence, learning to denoise is approximately learning to project. In this paper, we use this observation to reinterpret denoising diffusion models as approximate gradient descent applied to the Euclidean distance function. We then provide straight-forward convergence analysis of the DDIM sampler under simple assumptions on the projection-error of the denoiser. Finally, we propose a new sampler based on two simple modifications to DDIM using insights from our theoretical results. In as few as 5-10 function evaluations, our sampler achieves state-of-the-art FID scores on pretrained CIFAR-10 and CelebA models and can generate high quality samples on latent diffusion models.

Model selection is a strategy aimed at creating accurate and robust models. A key challenge in designing these algorithms is identifying the optimal model for classifying any particular input sample. This paper addresses this challenge and proposes a novel framework for differentiable model selection integrating machine learning and combinatorial optimization. The framework is tailored for ensemble learning, a strategy that combines the outputs of individually pre-trained models, and learns to select appropriate ensemble members for a particular input sample by transforming the ensemble learning task into a differentiable selection program trained end-to-end within the ensemble learning model. Tested on various tasks, the proposed framework demonstrates its versatility and effectiveness, outperforming conventional and advanced consensus rules across a variety of settings and learning tasks.

Instruction tuning has been attracting much attention to achieve generalization ability across a wide variety of tasks. Although various types of instructions have been manually created for instruction tuning, it is still unclear what kind of instruction is optimal to obtain cross-task generalization ability. This work presents instruction optimization, which optimizes training instructions with respect to generalization ability. Rather than manually tuning instructions, we introduce learnable instructions and optimize them with gradient descent by leveraging bilevel optimization. Experimental results show that the learned instruction enhances the diversity of instructions and improves the generalization ability compared to using only manually created instructions.

Invariance learning methods aim to learn invariant features in the hope that they generalize under distributional shifts. Although many tasks are naturally characterized by continuous domains, current invariance learning techniques generally assume categorically indexed domains. For example, auto-scaling in cloud computing often needs a CPU utilization prediction model that generalizes across different times (e.g., time of a day and date of a year), where `time' is a continuous domain index. In this paper, we start by theoretically showing that existing invariance learning methods can fail for continuous domain problems. Specifically, the naive solution of splitting continuous domains into discrete ones ignores the underlying relationship among domains, and therefore potentially leads to suboptimal performance. To address this challenge, we then propose Continuous Invariance Learning (CIL), which extracts invariant features across continuously indexed domains. CIL is a novel adversarial procedure that measures and controls the conditional independence between the labels and continuous domain indices given the extracted features. Our theoretical analysis demonstrates the superiority of CIL over existing invariance learning methods. Empirical results on both synthetic and real-world datasets (including data collected from production systems) show that CIL consistently outperforms strong baselines among all the tasks.

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.

Recently, various methods have been proposed to address the inconsistency issue of DDIM inversion to enable image editing, such as EDICT [36] and Null-text inversion [22]. However, the above methods introduce considerable computational overhead. In this paper, we propose a new technique, named bi-directional integration approximation (BDIA), to perform exact diffusion inversion with neglible computational overhead. Suppose we would like to estimate the next diffusion state z_{i-1} at timestep t_i with the historical information (i,z_i) and (i+1,z_{i+1}). We first obtain the estimated Gaussian noise boldsymbol{epsilon}(z_i,i), and then apply the DDIM update procedure twice for approximating the ODE integration over the next time-slot [t_i, t_{i-1}] in the forward manner and the previous time-slot [t_i, t_{t+1}] in the backward manner. The DDIM step for the previous time-slot is used to refine the integration approximation made earlier when computing z_i. A nice property of BDIA-DDIM is that the update expression for z_{i-1} is a linear combination of (z_{i+1}, z_i, boldsymbol{epsilon}(z_i,i)). This allows for exact backward computation of z_{i+1} given (z_i, z_{i-1}), thus leading to exact diffusion inversion. It is demonstrated with experiments that (round-trip) BDIA-DDIM is particularly effective for image editing. Our experiments further show that BDIA-DDIM produces markedly better image sampling qualities than DDIM for text-to-image generation. BDIA can also be applied to improve the performance of other ODE solvers in addition to DDIM. In our work, it is found that applying BDIA to the EDM sampling procedure produces consistently better performance over four pre-trained models.

Diffusion models have recently received a surge of interest due to their impressive performance for image restoration, especially in terms of noise robustness. However, existing diffusion-based methods are trained on a large amount of training data and perform very well in-distribution, but can be quite susceptible to distribution shift. This is especially inappropriate for data-starved hyperspectral image (HSI) restoration. To tackle this problem, this work puts forth a self-supervised diffusion model for HSI restoration, namely Denoising Diffusion Spatio-Spectral Model (DDS2M), which works by inferring the parameters of the proposed Variational Spatio-Spectral Module (VS2M) during the reverse diffusion process, solely using the degraded HSI without any extra training data. In VS2M, a variational inference-based loss function is customized to enable the untrained spatial and spectral networks to learn the posterior distribution, which serves as the transitions of the sampling chain to help reverse the diffusion process. Benefiting from its self-supervised nature and the diffusion process, DDS2M enjoys stronger generalization ability to various HSIs compared to existing diffusion-based methods and superior robustness to noise compared to existing HSI restoration methods. Extensive experiments on HSI denoising, noisy HSI completion and super-resolution on a variety of HSIs demonstrate DDS2M's superiority over the existing task-specific state-of-the-arts.

We introduce Score identity Distillation (SiD), an innovative data-free method that distills the generative capabilities of pretrained diffusion models into a single-step generator. SiD not only facilitates an exponentially fast reduction in Fr\'echet inception distance (FID) during distillation but also approaches or even exceeds the FID performance of the original teacher diffusion models. By reformulating forward diffusion processes as semi-implicit distributions, we leverage three score-related identities to create an innovative loss mechanism. This mechanism achieves rapid FID reduction by training the generator using its own synthesized images, eliminating the need for real data or reverse-diffusion-based generation, all accomplished within significantly shortened generation time. Upon evaluation across four benchmark datasets, the SiD algorithm demonstrates high iteration efficiency during distillation and surpasses competing distillation approaches, whether they are one-step or few-step, data-free, or dependent on training data, in terms of generation quality. This achievement not only redefines the benchmarks for efficiency and effectiveness in diffusion distillation but also in the broader field of diffusion-based generation. The PyTorch implementation is available at https://github.com/mingyuanzhou/SiD

Neural architecture search (NAS) has a great impact by automatically designing effective neural network architectures. However, the prohibitive computational demand of conventional NAS algorithms (e.g. 10^4 GPU hours) makes it difficult to directly search the architectures on large-scale tasks (e.g. ImageNet). Differentiable NAS can reduce the cost of GPU hours via a continuous representation of network architecture but suffers from the high GPU memory consumption issue (grow linearly w.r.t. candidate set size). As a result, they need to utilize~proxy tasks, such as training on a smaller dataset, or learning with only a few blocks, or training just for a few epochs. These architectures optimized on proxy tasks are not guaranteed to be optimal on the target task. In this paper, we present ProxylessNAS that can directly learn the architectures for large-scale target tasks and target hardware platforms. We address the high memory consumption issue of differentiable NAS and reduce the computational cost (GPU hours and GPU memory) to the same level of regular training while still allowing a large candidate set. Experiments on CIFAR-10 and ImageNet demonstrate the effectiveness of directness and specialization. On CIFAR-10, our model achieves 2.08\% test error with only 5.7M parameters, better than the previous state-of-the-art architecture AmoebaNet-B, while using 6times fewer parameters. On ImageNet, our model achieves 3.1\% better top-1 accuracy than MobileNetV2, while being 1.2times faster with measured GPU latency. We also apply ProxylessNAS to specialize neural architectures for hardware with direct hardware metrics (e.g. latency) and provide insights for efficient CNN architecture design.

Instruction tuning is a standard technique employed to align large language models to end tasks and user preferences after the initial pretraining phase. Recent research indicates the critical role of data engineering in instruction tuning -- when appropriately selected, only limited data is necessary to achieve superior performance. However, we still lack a principled understanding of what makes good instruction tuning data for alignment, and how we should select data automatically and effectively. In this work, we delve deeply into automatic data selection strategies for alignment. We start with controlled studies to measure data across three dimensions: complexity, quality, and diversity, along which we examine existing methods and introduce novel techniques for enhanced data measurement. Subsequently, we propose a simple strategy to select data samples based on the measurement. We present deita (short for Data-Efficient Instruction Tuning for Alignment), a series of models fine-tuned from LLaMA and Mistral models using data samples automatically selected with our proposed approach. Empirically, deita performs better or on par with the state-of-the-art open-source alignment models with only 6K SFT training data samples -- over 10x less than the data used in the baselines. When further trained with direct preference optimization (DPO), deita-Mistral-7B + DPO trained with 6K SFT and 10K DPO samples achieve 7.55 MT-Bench and 90.06% AlpacaEval scores. We anticipate this work to provide tools on automatic data selection, facilitating data-efficient alignment. We release our models as well as the selected datasets for future researches to effectively align models more efficiently.

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.

Direct Preference Optimization (DPO) has emerged as a de-facto approach for aligning language models with human preferences. Recent work has shown DPO's effectiveness relies on training data quality. In particular, clear quality differences between preferred and rejected responses enhance learning performance. Current methods for identifying and obtaining such high-quality samples demand additional resources or external models. We discover that reference model probability space naturally detects high-quality training samples. Using this insight, we present a sampling strategy that achieves consistent improvements (+0.1 to +0.4) on MT-Bench while using less than half (30-50%) of the training data. We observe substantial improvements (+0.4 to +0.98) for technical tasks (coding, math, and reasoning) across multiple models and hyperparameter settings.

Generalizing to out-of-distribution (OOD) data or unseen domain, termed OOD generalization, still lacks appropriate theoretical guarantees. Canonical OOD bounds focus on different distance measurements between source and target domains but fail to consider the optimization property of the learned model. As empirically shown in recent work, the sharpness of learned minima influences OOD generalization. To bridge this gap between optimization and OOD generalization, we study the effect of sharpness on how a model tolerates data change in domain shift which is usually captured by "robustness" in generalization. In this paper, we give a rigorous connection between sharpness and robustness, which gives better OOD guarantees for robust algorithms. It also provides a theoretical backing for "flat minima leads to better OOD generalization". Overall, we propose a sharpness-based OOD generalization bound by taking robustness into consideration, resulting in a tighter bound than non-robust guarantees. Our findings are supported by the experiments on a ridge regression model, as well as the experiments on deep learning classification tasks.