NeurIPS 2023 论文列表

We present an efficient algorithm for regularized optimal transport. In contrast to previous methods, we use the Douglas-Rachford splitting technique to develop an efficient solver that can handle a broad class of regularizers. The algorithm has strong global convergence guarantees, low per-iteration cost, and can exploit GPU parallelization, making it considerably faster than the state-of-the-art for many problems. We illustrate its competitiveness in several applications, including domain adaptation and learning of generative models.

Action knowledge involves the understanding of textual, visual, and temporal aspects of actions. We introduce the **Action Dynamics Benchmark (ActionBench)** containing two carefully designed probing tasks: Action Antonym and Video Reversal, which targets multimodal alignment capabilities and temporal understanding skills of the model, respectively. Despite recent video-language models’ (VidLM) impressive performance on various benchmark tasks, our diagnostic tasks reveal their surprising deficiency (near-random performance) in action knowledge, suggesting that current models rely on object recognition abilities as a shortcut for action understanding. To remedy this, we propose a novel framework, **Paxion**, along with a new **Discriminative Video Dynamics Modeling (DVDM)** objective. The Paxion framework utilizes a **Knowledge Patcher** network to encode new action knowledge and a **Knowledge Fuser** component to integrate the Patcher into frozen VidLMs without compromising their existing capabilities. Due to limitations of the widely-used Video-Text Contrastive (VTC) loss for learning action knowledge, we introduce the DVDM objective to train the Knowledge Patcher. DVDM forces the model to encode the correlation between the action text and the correct ordering of video frames. Our extensive analyses show that Paxion and DVDM together effectively fill the gap in action knowledge understanding (~50% → 80%), while maintaining or improving performance on a wide spectrum of both object- and action-centric downstream tasks.

The recently proposed stochastic Polyak stepsize (SPS) and stochastic line-search (SLS) for SGD have shown remarkable effectiveness when training over-parameterized models. However, two issues remain unsolved in this line of work. First, in non-interpolation settings, both algorithms only guarantee convergence to a neighborhood of a solution which may result in a worse output than the initial guess. While artificially decreasing the adaptive stepsize has been proposed to address this issue (Orvieto et al.), this approach results in slower convergence rates under interpolation. Second, intuitive line-search methods equipped with variance-reduction (VR) fail to converge (Dubois-Taine et al.). So far, no VR methods successfully accelerate these two stepsizes with a convergence guarantee. In this work, we make two contributions: Firstly, we propose two new robust variants of SPS and SLS, called AdaSPS and AdaSLS, which achieve optimal asymptotic rates in both strongly-convex or convex and interpolation or non-interpolation settings, except for the case when we have both strong convexity and non-interpolation. AdaSLS requires no knowledge of problem-dependent parameters, and AdaSPS requires only a lower bound of the optimal function value as input. Secondly, we propose a novel VR method that can use Polyak stepsizes or line-search to achieve acceleration. When it is equipped with AdaSPS or AdaSLS, the resulting algorithms obtain the optimal rate for optimizing convex smooth functions. Finally, numerical experiments on synthetic and real datasets validate our theory and demonstrate the effectiveness and robustness of our algorithms.

The rise of datathons, also known as data or data science hackathons, has provided a platform to collaborate, learn, and innovate quickly. Despite their significant potential benefits, organizations often struggle to effectively work with data due to a lack of clear guidelines and best practices for potential issues that might arise. Drawing on our own experiences and insights from organizing +80 datathon challenges with +60 partnership organizations since 2016, we provide a guide that serves as a resource for organizers to navigate the data-related complexities of datathons. We apply our proposed framework to 10 case studies.

Although the mapping between sound and meaning in human language is assumed to be largely arbitrary, research in cognitive science has shown that there are non-trivial correlations between particular sounds and meanings across languages and demographic groups, a phenomenon known as sound symbolism. Among the many dimensions of meaning, sound symbolism is particularly salient and well-demonstrated with regards to cross-modal associations between language and the visual domain. In this work, we address the question of whether sound symbolism is reflected in vision-and-language models such as CLIP and Stable Diffusion. Using zero-shot knowledge probing to investigate the inherent knowledge of these models, we find strong evidence that they do show this pattern, paralleling the well-known kiki-bouba effect in psycholinguistics. Our work provides a novel method for demonstrating sound symbolism and understanding its nature using computational tools. Our code will be made publicly available.

The two-hand interaction is one of the most challenging signals to analyze due to the self-similarity, complicated articulations, and occlusions of hands. Although several datasets have been proposed for the two-hand interaction analysis, all of them do not achieve 1) diverse and realistic image appearances and 2) diverse and large-scale groundtruth (GT) 3D poses at the same time. In this work, we propose Re:InterHand, a dataset of relighted 3D interacting hands that achieve the two goals. To this end, we employ a state-of-the-art hand relighting network with our accurately tracked two-hand 3D poses. We compare our Re:InterHand with existing 3D interacting hands datasets and show the benefit of it. Our Re:InterHand is available in https://mks0601.github.io/ReInterHand/

Instance segmentation in 3D is a challenging task due to the lack of large-scale annotated datasets. In this paper, we show that this task can be addressed effectively by leveraging instead 2D pre-trained models for instance segmentation. We propose a novel approach to lift 2D segments to 3D and fuse them by means of a neural field representation, which encourages multi-view consistency across frames. The core of our approach is a slow-fast clustering objective function, which is scalable and well-suited for scenes with a large number of objects. Unlike previous approaches, our method does not require an upper bound on the number of objects or object tracking across frames. To demonstrate the scalability of the slow-fast clustering, we create a new semi-realistic dataset called the Messy Rooms dataset, which features scenes with up to 500 objects per scene. Our approach outperforms the state-of-the-art on challenging scenes from the ScanNet, Hypersim, and Replica datasets, as well as on our newly created Messy Rooms dataset, demonstrating the effectiveness and scalability of our slow-fast clustering method.

Liquid democracy with ranked delegations is a novel voting scheme that unites the practicability of representative democracy with the idealistic appeal of direct democracy: Every voter decides between casting their vote on a question at hand or delegating their voting weight to some other, trusted agent. Delegations are transitive, and since voters may end up in a delegation cycle, they are encouraged to indicate not only a single delegate, but a set of potential delegates and a ranking among them. Based on the delegation preferences of all voters, a delegation rule selects one representative per voter. Previous work has revealed a trade-off between two properties of delegation rules called anonymity and copy-robustness. To overcome this issue we study two fractional delegation rules: Mixed Borda branching, which generalizes a rule satisfying copy-robustness, and the random walk rule, which satisfies anonymity. Using the Markov chain tree theorem, we show that the two rules are in fact equivalent, and simultaneously satisfy generalized versions of the two properties. Combining the same theorem with Fulkerson's algorithm, we develop a polynomial-time algorithm for computing the outcome of the studied delegation rule. This algorithm is of independent interest, having applications in semi-supervised learning and graph theory.

Symmetries have been leveraged to improve the generalization of neural networks through different mechanisms from data augmentation to equivariant architectures. However, despite their potential, their integration into neural solvers for partial differential equations (PDEs) remains largely unexplored. We explore the integration of PDE symmetries, known as Lie point symmetries, in a major family of neural solvers known as physics-informed neural networks (PINNs). We propose a loss function that informs the network about Lie point symmetries in the same way that PINN models try to enforce the underlying PDE through a loss function. Intuitively, our symmetry loss ensures that the infinitesimal generators of the Lie group conserve the PDE solutions.. Effectively, this means that once the network learns a solution, it also learns the neighbouring solutions generated by Lie point symmetries. Empirical evaluations indicate that the inductive bias introduced by the Lie point symmetries of the PDEs greatly boosts the sample efficiency of PINNs.

Solving complex planning problems has been a long-standing challenge in computer science. Learning-based subgoal search methods have shown promise in tackling these problems, but they often suffer from a lack of completeness guarantees, meaning that they may fail to find a solution even if one exists. In this paper, we propose an efficient approach to augment a subgoal search method to achieve completeness in discrete action spaces. Specifically, we augment the high-level search with low-level actions to execute a multi-level (hybrid) search, which we call complete subgoal search. This solution achieves the best of both worlds: the practical efficiency of high-level search and the completeness of low-level search. We apply the proposed search method to a recently proposed subgoal search algorithm and evaluate the algorithm trained on offline data on complex planning problems. We demonstrate that our complete subgoal search not only guarantees completeness but can even improve performance in terms of search expansions for instances that the high-level could solve without low-level augmentations. Our approach makes it possible to apply subgoal-level planning for systems where completeness is a critical requirement.

Permutation matrices play a key role in matching and assignment problems across the fields, especially in computer vision and robotics. However, memory for explicitly representing permutation matrices grows quadratically with the size of the problem, prohibiting large problem instances. In this work, we propose to tackle the curse of dimensionality of large permutation matrices by approximating them using low-rank matrix factorization, followed by a nonlinearity. To this end, we rely on the Kissing number theory to infer the minimal rank required for representing a permutation matrix of a given size, which is significantly smaller than the problem size. This leads to a drastic reduction in computation and memory costs, e.g., up to $3$ orders of magnitude less memory for a problem of size $n=20000$, represented using $8.4\times10^5$ elements in two small matrices instead of using a single huge matrix with $4\times 10^8$ elements. The proposed representation allows for accurate representations of large permutation matrices, which in turn enables handling large problems that would have been infeasible otherwise. We demonstrate the applicability and merits of the proposed approach through a series of experiments on a range of problems that involve predicting permutation matrices, from linear and quadratic assignment to shape matching problems.

The capacity to reason logically is a hallmark of human cognition. Humans excel at integrating multimodal information for locigal reasoning, as exemplified by the Visual Question Answering (VQA) task, which is a challenging multimodal task. VQA tasks and large vision-and-language models aim to tackle reasoning problems, but the accuracy, consistency and fabrication of the generated answers is hard to evaluate in the absence of a VQA dataset that can offer formal, comprehensive and systematic complex logical reasoning questions. To address this gap, we present LoRA, a novel Logical Reasoning Augmented VQA dataset that requires formal and complex description logic reasoning based on a food-and-kitchen knowledge base. Our main objective in creating LoRA is to enhance the complex and formal logical reasoning capabilities of VQA models, which are not adequately measured by existing VQA datasets. We devise strong and flexible programs to automatically generate 200,000 diverse description logic reasoning questions based on the SROIQ Description Logic, along with realistic kitchen scenes and ground truth answers. We fine-tune the latest transformer VQA models and evaluate the zero-shot performance of the state-of-the-art large vision-and-language models on LoRA. The results reveal that LoRA presents a unique challenge in logical reasoning, setting a systematic and comprehensive evaluation standard.

ReParameterization (RP) Policy Gradient Methods (PGMs) have been widely adopted for continuous control tasks in robotics and computer graphics. However, recent studies have revealed that, when applied to long-term reinforcement learning problems, model-based RP PGMs may experience chaotic and non-smooth optimization landscapes with exploding gradient variance, which leads to slow convergence. This is in contrast to the conventional belief that reparameterization methods have low gradient estimation variance in problems such as training deep generative models. To comprehend this phenomenon, we conduct a theoretical examination of model-based RP PGMs and search for solutions to the optimization difficulties. Specifically, we analyze the convergence of the model-based RP PGMs and pinpoint the smoothness of function approximators as a major factor that affects the quality of gradient estimation. Based on our analysis, we propose a spectral normalization method to mitigate the exploding variance issue caused by long model unrolls. Our experimental results demonstrate that proper normalization significantly reduces the gradient variance of model-based RP PGMs. As a result, the performance of the proposed method is comparable or superior to other gradient estimators, such as the Likelihood Ratio (LR) gradient estimator. Our code is available at https://github.com/agentification/RP_PGM.

Large pre-trained transformers are $\textit{show-stealer}$ in modern-day deep learning, and it becomes crucial to comprehend the parsimonious patterns that exist within them as they grow in scale. With exploding parameter counts, Lottery Ticket Hypothesis (LTH) and its variants, have lost their pragmatism in sparsifying them due to high computation and memory bottleneck of repetitive $\textit{train-prune-retrain}$ routine of iterative magnitude pruning (IMP) which worsens with increasing model size. In this paper, we comprehensively study $\textit{induced sparse patterns}$ across multiple large pre-trained vision and language transformers. We propose the existence of -- $\textbf{essential sparsity}$ defined with a $\textbf{sharp dropping point}$ beyond which the performance declines much faster w.r.t the rise of sparsity level, when we directly remove weights with the smallest magnitudes in $\textbf{one-shot}$. We also present an intriguing emerging phenomenon of $\textbf{abrupt sparsification}$ during the pre-training of BERT, i.e., BERT suddenly becomes heavily sparse in pre-training after certain iterations. Moreover, our observations also indicate a $\textbf{counter-intuitive}$ finding that BERT trained with a larger amount of pre-training data tends to have a better ability to condense knowledge in comparatively relatively fewer parameters. Lastly, we investigate the effect of the pre-training loss on essential sparsity and discover that self-supervised learning (SSL) objectives trigger stronger emergent sparsification properties than supervised learning (SL). All our codes will be publicly available.

Deep reinforcement learning (RL) has achieved remarkable success in solving complex tasks through its integration with deep neural networks (DNNs) as function approximators. However, the reliance on DNNs has introduced a new challenge called primacy bias, whereby these function approximators tend to prioritize early experiences, leading to overfitting. To alleviate this bias, a reset method has been proposed, which involves periodic resets of a portion or the entirety of a deep RL agent while preserving the replay buffer. However, the use of this method can result in performance collapses after executing the reset, raising concerns from the perspective of safe RL and regret minimization. In this paper, we propose a novel reset-based method that leverages deep ensemble learning to address the limitations of the vanilla reset method and enhance sample efficiency. The effectiveness of the proposed method is validated through various experiments including those in the domain of safe RL. Numerical results demonstrate its potential for real-world applications requiring high sample efficiency and safety considerations.

Robustness has been extensively studied in reinforcement learning (RL) to handle various forms of uncertainty such as random perturbations, rare events, and malicious attacks. In this work, we consider one critical type of robustness against spurious correlation, where different portions of the state do not have correlations induced by unobserved confounders. These spurious correlations are ubiquitous in real-world tasks, for instance, a self-driving car usually observes heavy traffic in the daytime and light traffic at night due to unobservable human activity. A model that learns such useless or even harmful correlation could catastrophically fail when the confounder in the test case deviates from the training one. Although motivated, enabling robustness against spurious correlation poses significant challenges since the uncertainty set, shaped by the unobserved confounder and causal structure, is difficult to characterize and identify. Existing robust algorithms that assume simple and unstructured uncertainty sets are therefore inadequate to address this challenge. To solve this issue, we propose Robust State-Confounded Markov Decision Processes (RSC-MDPs) and theoretically demonstrate its superiority in avoiding learning spurious correlations compared with other robust RL counterparts. We also design an empirical algorithm to learn the robust optimal policy for RSC-MDPs, which outperforms all baselines in eight realistic self-driving and manipulation tasks.

Recently, a new line of works has emerged to understand and improve self-attention in Transformers by treating it as a kernel machine. However, existing works apply the methods for symmetric kernels to the asymmetric self-attention, resulting in a nontrivial gap between the analytical understanding and numerical implementation. In this paper, we provide a new perspective to represent and optimize self-attention through asymmetric Kernel Singular Value Decomposition (KSVD), which is also motivated by the low-rank property of self-attention normally observed in deep layers. Through asymmetric KSVD, i) a primal-dual representation of self-attention is formulated, where the optimization objective is cast to maximize the projection variances in the attention outputs; ii) a novel attention mechanism, i.e., Primal-Attention, is proposed via the primal representation of KSVD, avoiding explicit computation of the kernel matrix in the dual; iii) with KKT conditions, we prove that the stationary solution to the KSVD optimization in Primal-Attention yields a zero-value objective. In this manner, KSVD optimization can be implemented by simply minimizing a regularization loss, so that low-rank property is promoted without extra decomposition. Numerical experiments show state-of-the-art performance of our Primal-Attention with improved efficiency. Moreover, we demonstrate that the deployed KSVD optimization regularizes Primal-Attention with a sharper singular value decay than that of the canonical self-attention, further verifying the great potential of our method. To the best of our knowledge, this is the first work that provides a primal-dual representation for the asymmetric kernel in self-attention and successfully applies it to modelling and optimization.

The study of robustness has received much attention due to its inevitability in data-driven settings where many systems face uncertainty. One such example of concern is Bayesian Optimization (BO), where uncertainty is multi-faceted, yet there only exists a limited number of works dedicated to this direction. In particular, there is the work of Kirschner et al., which bridges the existing literature of Distributionally Robust Optimization (DRO) by casting the BO problem from the lens of DRO. While this work is pioneering, it admittedly suffers from various practical shortcomings such as finite contexts assumptions, leaving behind the main question \textit{Can one devise a computationally tractable algorithm for solving this DRO-BO problem}? In this work, we tackle this question to a large degree of generality by considering robustness against data-shift in $\varphi$-divergences, which subsumes many popular choices, such as the $\chi^2$-divergence, Total Variation, and the extant Kullback-Leibler (KL) divergence. We show that the DRO-BO problem in this setting is equivalent to a finite-dimensional optimization problem which, even in the continuous context setting, can be easily implemented with provable sublinear regret bounds. We then show experimentally that our method surpasses existing methods, attesting to the theoretical results.

Machine learning force fields (MLFFs) have instigated a groundbreaking shift in molecular dynamics (MD) simulations across a wide range of fields, such as physics, chemistry, biology, and materials science. Incorporating higher order many-body interactions can enhance the expressiveness and accuracy of models. Recent models have achieved this by explicitly including up to four-body interactions. However, five-body interactions, which have relevance in various fields, are still challenging to incorporate efficiently into MLFFs. In this work, we propose the quintuple network (QuinNet), an end-to-end graph neural network that efficiently expresses many-body interactions up to five-body interactions with \emph{ab initio} accuracy. By analyzing the topology of diverse many-body interactions, we design the model architecture to efficiently and explicitly represent these interactions. We evaluate QuinNet on public datasets of small molecules, such as MD17 and its revised version, and show that it is compatible with other state-of-the-art models on these benchmarks. Moreover, QuinNet surpasses many leading models on larger and more complex molecular systems, such as MD22 and Chignolin, without increasing the computational complexity. We also use QuinNet as a force field for molecular dynamics (MD) simulations to demonstrate its accuracy and stability, and conduct an ablation study to elucidate the significance of five-body interactions. We open source our implementation at https://github.com/Zun-Wang/QuinNet.