NeurIPS 2023 论文列表

We investigate how shallow ReLU networks interpolate between known regions. Our analysis shows that empirical risk minimizers converge to a minimum norm interpolant as the number of data points and parameters tends to infinity when a weight decay regularizer is penalized with a coefficient which vanishes at a precise rate as the network width and the number of data points grow. With and without explicit regularization, we numerically study the implicit bias of common optimization algorithms towards known minimum norm interpolants.

Various gradient compression algorithms have been proposed to alleviate the communication bottleneck in distributed learning, and they have demonstrated effectiveness in terms of high compression ratios and theoretical low communication complexity. However, when it comes to practically training modern deep neural networks (DNNs), these algorithms have yet to match the inference performance of uncompressed SGD-momentum (SGDM) and adaptive optimizers (e.g.,Adam). More importantly, recent studies suggest that these algorithms actually offer no speed advantages over SGDM/Adam when used with common distributed DNN training frameworks ( e.g., DistributedDataParallel (DDP)) in the typical settings, due to heavy compression/decompression computation or incompatibility with the efficient All-Reduce or the requirement of uncompressed warmup at the early stage. For these reasons, we propose a novel 1-bit adaptive optimizer, dubbed *Bi*nary *r*andomization a*d*aptive optimiz*er* (**Birder**). The quantization of Birder can be easily and lightly computed, and it does not require warmup with its uncompressed version in the beginning. Also, we devise Hierarchical-1-bit-All-Reduce to further lower the communication volume. We theoretically prove that it promises the same convergence rate as the Adam. Extensive experiments, conducted on 8 to 64 GPUs (1 to 8 nodes) using DDP, demonstrate that Birder achieves comparable inference performance to uncompressed SGDM/Adam, with up to ${2.5 \times}$ speedup for training ResNet-50 and ${6.3\times}$ speedup for training BERT-Base. Code is publicly available at https://openi.pcl.ac.cn/c2net_optim/Birder.

Conventions are crucial for strong performance in cooperative multi-agent games, because they allow players to coordinate on a shared strategy without explicit communication. Unfortunately, standard multi-agent reinforcement learning techniques, such as self-play, converge to conventions that are arbitrary and non-diverse, leading to poor generalization when interacting with new partners. In this work, we present a technique for generating diverse conventions by (1) maximizing their rewards during self-play, while (2) minimizing their rewards when playing with previously discovered conventions (cross-play), stimulating conventions to be semantically different. To ensure that learned policies act in good faith despite the adversarial optimization of cross-play, we introduce mixed-play, where an initial state is randomly generated by sampling self-play and cross-play transitions and the player learns to maximize the self-play reward from this initial state. We analyze the benefits of our technique on various multi-agent collaborative games, including Overcooked, and find that our technique can adapt to the conventions of humans, surpassing human-level performance when paired with real users.

This paper studies delayed stochastic algorithms for weakly convex optimization in a distributed network with workers connected to a master node. Recently, Xu~et~al.~2022 showed that an inertial stochastic subgradient method converges at a rate of $\mathcal{O}(\tau_{\text{max}}/\sqrt{K})$ which depends on the maximum information delay $\tau_{\text{max}}$. In this work, we show that the delayed stochastic subgradient method ($\texttt{DSGD}$) obtains a tighter convergence rate which depends on the expected delay $\bar{\tau}$. Furthermore, for an important class of composition weakly convex problems, we develop a new delayed stochastic prox-linear ($\texttt{DSPL}$) method in which the delays only affect the high-order term in the rate and hence, are negligible after a certain number of $\texttt{DSPL}$ iterations. In addition, we demonstrate the robustness of our proposed algorithms against arbitrary delays. By incorporating a simple safeguarding step in both methods, we achieve convergence rates that depend solely on the number of workers, eliminating the effect of delays. Our numerical experiments further confirm the empirical superiority of our proposed methods.

In imitation learning for planning, parameters of heuristic functions are optimized against a set of solved problem instances. This work revisits the necessary and sufficient conditions of strictly optimally efficient heuristics for forward search algorithms, mainly A* and greedy best-first search, which expand only states on the returned optimal path. It then proposes a family of loss functions based on ranking tailored for a given variant of the forward search algorithm. Furthermore, from a learning theory point of view, it discusses why optimizing cost-to-goal h* is unnecessarily difficult. The experimental comparison on a diverse set of problems unequivocally supports the derived theory.

A popular approach to protein design is to combine a generative model with a discriminative model for conditional sampling. The generative model samples plausible sequences while the discriminative model guides a search for sequences with high fitness. Given its broad success in conditional sampling, classifier-guided diffusion modeling is a promising foundation for protein design, leading many to develop guided diffusion models for structure with inverse folding to recover sequences. In this work, we propose diffusioN Optimized Sampling (NOS), a guidance method for discrete diffusion models that follows gradients in the hidden states of the denoising network. NOS makes it possible to perform design directly in sequence space, circumventing significant limitations of structure-based methods, including scarce data and challenging inverse design. Moreover, we use NOS to generalize LaMBO, a Bayesian optimization procedure for sequence design that facilitates multiple objectives and edit-based constraints. The resulting method, LaMBO-2, enables discrete diffusions and stronger performance with limited edits through a novel application of saliency maps. We apply LaMBO-2 to a real-world protein design task, optimizing antibodies for higher expression yield and binding affinity to several therapeutic targets under locality and developability constraints, attaining a 99\% expression rate and 40\% binding rate in exploratory in vitro experiments.

We present AircraftVerse, a publicly available aerial vehicle design dataset. Aircraft design encompasses different physics domains and, hence, multiple modalities of representation. The evaluation of these designs requires the use of scientific analytical and simulation models ranging from computer-aided design tools for structural and manufacturing analysis, computational fluid dynamics tools for drag and lift computation, battery models for energy estimation, and simulation models for flight control and dynamics. AircraftVerse contains $27{,}714$ diverse air vehicle designs - the largest corpus of designs with this level of complexity. Each design comprises the following artifacts: a symbolic design tree describing topology, propulsion subsystem, battery subsystem, and other design details; a STandard for the Exchange of Product (STEP) model data; a 3D CAD design using a stereolithography (STL) file format; a 3D point cloud for the shape of the design; and evaluation results from high fidelity state-of-the-art physics models that characterize performance metrics such as maximum flight distance and hover-time. We also present baseline surrogate models that use different modalities of design representation to predict design performance metrics, which we provide as part of our dataset release. Finally, we discuss the potential impact of this dataset on the use of learning in aircraft design, and more generally, in the emerging field of deep learning for scientific design. AircraftVerse is accompanied by a datasheet as suggested in the recent literature, and it is released under Creative Commons Attribution-ShareAlike (CC BY-SA) license. The dataset with baseline models are hosted at http://doi.org/10.5281/zenodo.6525446, code at https://github.com/SRI-CSL/AircraftVerse, and the dataset description at https://uavdesignverse.onrender.com/.

Internal measures that are used to assess the quality of a clustering usually take into account intra-group and/or inter-group criteria. There are many papers in the literature that propose algorithms with provable approximation guarantees for optimizing the former. However, the optimization of inter-group criteria is much less understood. Here, we contribute to the state-of-the-art of this literature by devising algorithms with provable guarantees for the maximization of two natural inter-group criteria, namely the minimum spacing and the minimum spanning tree spacing. The former is the minimum distance between points in different groups while the latter captures separability through the cost of the minimum spanning tree that connects all groups. We obtain results for both the unrestricted case, in which no constraint on the clusters is imposed, and for the constrained case where each group is required to have a minimum number of points. Our constraint is motivated by the fact that the popular Single-Linkage, which optimizes both criteria in the unrestricted case, produces clustering with many tiny groups. To complement our work, we present an empirical study with 10 real datasets that provides evidence that our methods work very well in practical settings.

We introduce Alexa Arena, a user-centric simulation platform to facilitate research in building assistive conversational embodied agents. Alexa Arena features multi-room layouts and an abundance of interactable objects. With user-friendly graphics and control mechanisms, the platform supports the development of gamified robotic tasks readily accessible to general human users, allowing high-efficiency data collection and EAI system evaluation. Along with the platform, we introduce a dialog-enabled task completion benchmark with online human evaluations.

Our work combines aspects of three promising paradigms in machine learning, namely, attention mechanism, energy-based models, and associative memory. Attention is the power-house driving modern deep learning successes, but it lacks clear theoretical foundations. Energy-based models allow a principled approach to discriminative and generative tasks, but the design of the energy functional is not straightforward. At the same time, Dense Associative Memory models or Modern Hopfield Networks have a well-established theoretical foundation, and allow an intuitive design of the energy function. We propose a novel architecture, called the Energy Transformer (or ET for short), that uses a sequence of attention layers that are purposely designed to minimize a specifically engineered energy function, which is responsible for representing the relationships between the tokens. In this work, we introduce the theoretical foundations of ET, explore its empirical capabilities using the image completion task, and obtain strong quantitative results on the graph anomaly detection and graph classification tasks.

Exact inference of marginals in probabilistic graphical models (PGM) is known to be intractable, necessitating the use of approximate methods. Most of the existing variational techniques perform iterative message passing in loopy graphs which is slow to converge for many benchmarks. In this paper, we propose a new algorithm for marginal inference that is based on the incremental build-infer-approximate (IBIA) paradigm. Our algorithm converts the PGM into a sequence of linked clique tree forests (SLCTF) with bounded clique sizes, and then uses a heuristic belief update algorithm to infer the marginals. For the special case of Bayesian networks, we show that if the incremental build step in IBIA uses the topological order of variables then (a) the prior marginals are consistent in all CTFs in the SLCTF and (b) the posterior marginals are consistent once all evidence variables are added to the SLCTF. In our approach, the belief propagation step is non-iterative and the accuracy-complexity trade-off is controlled using user-defined clique size bounds. Results for several benchmark sets from recent UAI competitions show that our method gives either better or comparable accuracy than existing variational and sampling based methods, with smaller runtimes.

Despite the rapid advance of 3D-aware image synthesis, existing studies usually adopt a mixture of techniques and tricks, leaving it unclear how each part contributes to the final performance in terms of generality. Following the most popular and effective paradigm in this field, which incorporates a neural radiance field (NeRF) into the generator of a generative adversarial network (GAN), we build a well-structured codebase through modularizing the generation process. Such a design allows researchers to develop and replace each module independently, and hence offers an opportunity to fairly compare various approaches and recognize their contributions from the module perspective. The reproduction of a range of cutting-edge algorithms demonstrates the availability of our modularized codebase. We also perform a variety of in-depth analyses, such as the comparison across different types of point feature, the necessity of the tailing upsampler in the generator, the reliance on the camera pose prior, etc., which deepen our understanding of existing methods and point out some further directions of the research work. Code and models will be made publicly available to facilitate the development and evaluation of this field.

With the prosperity of contrastive learning for visual representation learning (VCL), it is also adapted to the graph domain and yields promising performance. However, through a systematic study of various graph contrastive learning (GCL) methods, we observe that some common phenomena among existing GCL methods that are quite different from the original VCL methods, including 1) positive samples are not a must for GCL; 2) negative samples are not necessary for graph classification, neither for node classification when adopting specific normalization modules; 3) data augmentations have much less influence on GCL, as simple domain-agnostic augmentations (e.g., Gaussian noise) can also attain fairly good performance. By uncovering how the implicit inductive bias of GNNs works in contrastive learning, we theoretically provide insights into the above intriguing properties of GCL. Rather than directly porting existing VCL methods to GCL, we advocate for more attention toward the unique architecture of graph learning and consider its implicit influence when designing GCL methods. Code is available at https://github.com/PKU-ML/ArchitectureMattersGCL.

Energy-based models (EBMs) are generative models inspired by statistical physics with a wide range of applications in unsupervised learning. Their performance is well measured by the cross-entropy (CE) of the model distribution relative to the data distribution. Using the CE as the objective for training is however challenging because the computation of its gradient with respect to the model parameters requires sampling the model distribution. Here we show how results for nonequilibrium thermodynamics based on Jarzynski equality together with tools from sequential Monte-Carlo sampling can be used to perform this computation efficiently and avoid the uncontrolled approximations made using the standard contrastive divergence algorithm. Specifically, we introduce a modification of the unadjusted Langevin algorithm (ULA) in which each walker acquires a weight that enables the estimation of the gradient of the cross-entropy at any step during GD, thereby bypassing sampling biases induced by slow mixing of ULA. We illustrate these results with numerical experiments on Gaussian mixture distributions as well as the MNIST and CIFAR-10 datasets. We show that the proposed approach outperforms methods based on the contrastive divergence algorithm in all the considered situations.

With a rapid growth in the deployment of AI tools for making critical decisions (or aiding humans in doing so), there is a growing demand to be able to explain to the stakeholders how these tools arrive at a decision. Consequently, voting is frequently used to make such decisions due to its inherent explainability. Recent work suggests that using randomized (as opposed to deterministic) voting rules can lead to significant efficiency gains measured via the distortion framework. However, rules that use intricate randomization can often become too complex to explain to the stakeholders; losing explainability can eliminate the key advantage of voting over black-box AI tools, which may outweigh the efficiency gains. We study the efficiency gains which can be unlocked by using voting rules that add a simple randomization step to a deterministic rule, thereby retaining explainability. We focus on two such families of rules, randomized positional scoring rules and random committee member rules, and show, theoretically and empirically, that they indeed achieve explainability and efficiency simultaneously to some extent.

Due to the high price and heavy energy consumption of GPUs, deploying deep models on IoT devices such as microcontrollers makes significant contributions for ecological AI. Conventional methods successfully enable convolutional neural network inference of high resolution images on microcontrollers, while the framework for vision transformers that achieve the state-of-the-art performance in many vision applications still remains unexplored. In this paper, we propose a hardware-algorithm co-optimizations method called MCUFormer to deploy vision transformers on microcontrollers with extremely limited memory, where we jointly design transformer architecture and construct the inference operator library to fit the memory resource constraint. More specifically, we generalize the one-shot network architecture search (NAS) to discover the optimal architecture with highest task performance given the memory budget from the microcontrollers, where we enlarge the existing search space of vision transformers by considering the low-rank decomposition dimensions and patch resolution for memory reduction. For the construction of the inference operator library of vision transformers, we schedule the memory buffer during inference through operator integration, patch embedding decomposition, and token overwriting, allowing the memory buffer to be fully utilized to adapt to the forward pass of the vision transformer. Experimental results demonstrate that our MCUFormer achieves 73.62\% top-1 accuracy on ImageNet for image classification with 320KB memory on STM32F746 microcontroller. Code is available at https://github.com/liangyn22/MCUFormer.

We study the infinite-horizon restless bandit problem with the average reward criterion, in both discrete-time and continuous-time settings. A fundamental goal is to efficiently compute policies that achieve a diminishing optimality gap as the number of arms, $N$, grows large. Existing results on asymptotic optimality all rely on the uniform global attractor property (UGAP), a complex and challenging-to-verify assumption. In this paper, we propose a general, simulation-based framework, Follow-the-Virtual-Advice, that converts any single-armed policy into a policy for the original $N$-armed problem. This is done by simulating the single-armed policy on each arm and carefully steering the real state towards the simulated state. Our framework can be instantiated to produce a policy with an $O(1/\sqrt{N})$ optimality gap. In the discrete-time setting, our result holds under a simpler synchronization assumption, which covers some problem instances that violate UGAP. More notably, in the continuous-time setting, we do not require \emph{any} additional assumptions beyond the standard unichain condition. In both settings, our work is the first asymptotic optimality result that does not require UGAP.

The Tanimoto coefficient is commonly used to measure the similarity between molecules represented as discrete fingerprints, either as a distance metric or a positive definite kernel. While many kernel methods can be accelerated using random feature approximations, at present there is a lack of such approximations for the Tanimoto kernel. In this paper we propose two kinds of novel random features to allow this kernel to scale to large datasets, and in the process discover a novel extension of the kernel to real-valued vectors. We theoretically characterize these random features, and provide error bounds on the spectral norm of the Gram matrix. Experimentally, we show that these random features are effective at approximating the Tanimoto coefficient of real-world datasets and are useful for molecular property prediction and optimization tasks. Future updates to this work will be available at http://arxiv.org/abs/2306.14809.

Deep neural networks have achieved significant success in the last decades, but they are not well-calibrated and often produce unreliable predictions. A large number of literature relies on uncertainty quantification to evaluate the reliability of a learning model, which is particularly important for applications of out-of-distribution (OOD) detection and misclassification detection. We are interested in uncertainty quantification for interdependent node-level classification. We start our analysis based on graph posterior networks (GPNs) that optimize the uncertainty cross-entropy (UCE)-based loss function. We describe the theoretical limitations of the widely-used UCE loss. To alleviate the identified drawbacks, we propose a distance-based regularization that encourages clustered OOD nodes to remain clustered in the latent space. We conduct extensive comparison experiments on eight standard datasets and demonstrate that the proposed regularization outperforms the state-of-the-art in both OOD detection and misclassification detection.