NeurIPS 2023 Papers

The availability of challenging benchmarks has played a key role in the recent progress of machine learning. In cooperative multi-agent reinforcement learning, the StarCraft Multi-Agent Challenge (SMAC) has become a popular testbed for centralised training with decentralised execution. However, after years of sustained improvement on SMAC, algorithms now achieve near-perfect performance. In this work, we conduct new analysis demonstrating that SMAC lacks the stochasticity and partial observability to require complex *closed-loop* policies. In particular, we show that an *open-loop* policy conditioned only on the timestep can achieve non-trivial win rates for many SMAC scenarios. To address this limitation, we introduce SMACv2, a new version of the benchmark where scenarios are procedurally generated and require agents to generalise to previously unseen settings (from the same distribution) during evaluation. We also introduce the extended partial observability challenge (EPO), which augments SMACv2 to ensure meaningful partial observability. We show that these changes ensure the benchmark requires the use of *closed-loop* policies. We evaluate state-of-the-art algorithms on SMACv2 and show that it presents significant challenges not present in the original benchmark. Our analysis illustrates that SMACv2 addresses the discovered deficiencies of SMAC and can help benchmark the next generation of MARL methods. Videos of training are available on our [website](https://sites.google.com/view/smacv2).

Recently, a new class of non-convex optimization problems motivated by the statistical problem of learning an acyclic directed graphical model from data has attracted significant interest. While existing work uses standard first-order optimization schemes to solve this problem, proving the global optimality of such approaches has proven elusive. The difficulty lies in the fact that unlike other non-convex problems in the literature, this problem is not "benign", and possesses multiple spurious solutions that standard approaches can easily get trapped in. In this paper, we prove that a simple path-following optimization scheme globally converges to the global minimum of the population loss in the bivariate setting.

Markov decision processes (MDPs) often suffer from the sensitivity issue under model ambiguity. In recent years, robust MDPs have emerged as an effective framework to overcome this challenge. Distributionally robust MDPs extend the robust MDP framework by incorporating distributional information of the uncertain model parameters to alleviate the conservative nature of robust MDPs. This paper proposes a computationally efficient solution framework for solving distributionally robust MDPs with Wasserstein ambiguity sets. By exploiting the specific problem structure, the proposed framework decomposes the optimization problems associated with distributionally robust Bellman updates into smaller subproblems, which can be solved efficiently. The overall complexity of the proposed algorithm is quasi-linear in both the numbers of states and actions when the distance metric of the Wasserstein distance is chosen to be $L_1$, $L_2$, or $L_{\infty}$ norm, and so the computational cost of distributional robustness is substantially reduced. Our numerical experiments demonstrate that the proposed algorithms outperform other state-of-the-art solution methods.

As quantum chemical properties have a dependence on their geometries, graph neural networks (GNNs) using 3D geometric information have achieved high prediction accuracy in many tasks. However, they often require 3D geometries obtained from high-level quantum mechanical calculations, which are practically infeasible, limiting their applicability to real-world problems. To tackle this, we propose a new training framework, GeoTMI, that employs denoising process to predict properties accurately using easy-to-obtain geometries (corrupted versions of correct geometries, such as those obtained from low-level calculations). Our starting point was the idea that the correct geometry is the best description of the target property. Hence, to incorporate information of the correct, GeoTMI aims to maximize mutual information between three variables: the correct and the corrupted geometries and the property. GeoTMI also explicitly updates the corrupted input to approach the correct geometry as it passes through the GNN layers, contributing to more effective denoising. We investigated the performance of the proposed method using 3D GNNs for three prediction tasks: molecular properties, a chemical reaction property, and relaxed energy in a heterogeneous catalytic system. Our results showed consistent improvements in accuracy across various tasks, demonstrating the effectiveness and robustness of GeoTMI.

The choice of a graph learning (GL) model (i.e., a GL algorithm and its hyperparameter settings) has a significant impact on the performance of downstream tasks. However, selecting the right GL model becomes increasingly difficult and time consuming as more and more GL models are developed. Accordingly, it is of great significance and practical value to equip users of GL with the ability to perform a near-instantaneous selection of an effective GL model without manual intervention. Despite the recent attempts to tackle this important problem, there has been no comprehensive benchmark environment to evaluate the performance of GL model selection methods. To bridge this gap, we present GLEMOS in this work, a comprehensive benchmark for instantaneous GL model selection that makes the following contributions. (i) GLEMOS provides extensive benchmark data for fundamental GL tasks, i.e., link prediction and node classification, including the performances of 366 models on 457 graphs on these tasks. (ii) GLEMOS designs multiple evaluation settings, and assesses how effectively representative model selection techniques perform in these different settings. (iii) GLEMOS is designed to be easily extended with new models, new graphs, and new performance records. (iv) Based on the experimental results, we discuss the limitations of existing approaches and highlight future research directions. To promote research on this significant problem, we make the benchmark data and code publicly available at https://namyongpark.github.io/glemos.

We study the computation of doubly regularized Wasserstein barycenters, a recently introduced family of entropic barycenters governed by inner and outer regularization strengths. Previous research has demonstrated that various regularization parameter choices unify several notions of entropy-penalized barycenters while also revealing new ones, including a special case of debiased barycenters. In this paper, we propose and analyze an algorithm for computing doubly regularized Wasserstein barycenters. Our procedure builds on damped Sinkhorn iterations followed by exact maximization/minimization steps and guarantees convergence for any choice of regularization parameters. An inexact variant of our algorithm, implementable using approximate Monte Carlo sampling, offers the first non-asymptotic convergence guarantees for approximating Wasserstein barycenters between discrete point clouds in the free-support/grid-free setting.

The visual object category reports of artificial neural networks (ANNs) are notoriously sensitive to tiny, adversarial image perturbations. Because human category reports (aka human percepts) are thought to be insensitive to those same small-norm perturbations -- and locally stable in general -- this argues that ANNs are incomplete scientific models of human visual perception. Consistent with this, we show that when small-norm image perturbations are generated by standard ANN models, human object category percepts are indeed highly stable. However, in this very same "human-presumed-stable" regime, we find that robustified ANNs reliably discover low-norm image perturbations that strongly disrupt human percepts. These previously undetectable human perceptual disruptions are massive in amplitude, approaching the same level of sensitivity seen in robustified ANNs. Further, we show that robustified ANNs support precise perceptual state interventions: they guide the construction of low-norm image perturbations that strongly alter human category percepts toward specific prescribed percepts. In sum, these contemporary models of biological visual processing are now accurate enough to guide strong and precise interventions on human perception.

Information diffusion problems, such as the spread of epidemics or rumors, are widespread in society. The inverse problems of graph diffusion, which involve locating the sources and identifying the paths of diffusion based on currently observed diffusion graphs, are crucial to controlling the spread of information. The problem of localizing the source of diffusion is highly ill-posed, presenting a major obstacle in accurately assessing the uncertainty involved. Besides, while comprehending how information diffuses through a graph is crucial, there is a scarcity of research on reconstructing the paths of information propagation. To tackle these challenges, we propose a probabilistic model called DDMSL (Discrete Diffusion Model for Source Localization). Our approach is based on the natural diffusion process of information propagation over complex networks, which can be formulated using a message-passing function. First, we model the forward diffusion of information using Markov chains. Then, we design a reversible residual network to construct a denoising-diffusion model in discrete space for both source localization and reconstruction of information diffusion paths. We provide rigorous theoretical guarantees for DDMSL and demonstrate its effectiveness through extensive experiments on five real-world datasets.

Neural networks have achieved remarkable empirical performance, while the current theoretical analysis is not adequate for understanding their success, e.g., the Neural Tangent Kernel approach fails to capture their key feature learning ability, while recent analyses on feature learning are typically problem-specific. This work proposes a unified analysis framework for two-layer networks trained by gradient descent. The framework is centered around the principle of feature learning from gradients, and its effectiveness is demonstrated by applications in several prototypical problems, such as mixtures of Gaussians and parity functions. The framework also sheds light on interesting network learning phenomena such as feature learning beyond kernels and the lottery ticket hypothesis.

General physical scene understanding requires more than simply localizing and recognizing objects -- it requires knowledge that objects can have different latent properties (e.g., mass or elasticity), and that those properties affect the outcome of physical events. While there has been great progress in physical and video prediction models in recent years, benchmarks to test their performance typically do not require an understanding that objects have individual physical properties, or at best test only those properties that are directly observable (e.g., size or color). This work proposes a novel dataset and benchmark, termed Physion++, that rigorously evaluates visual physical prediction in artificial systems under circumstances where those predictions rely on accurate estimates of the latent physical properties of objects in the scene. Specifically, we test scenarios where accurate prediction relies on estimates of properties such as mass, friction, elasticity, and deformability, and where the values of those properties can only be inferred by observing how objects move and interact with other objects or fluids. We evaluate the performance of a number of state-of-the-art prediction models that span a variety of levels of learning vs. built-in knowledge, and compare that performance to a set of human predictions. We find that models that have been trained using standard regimes and datasets do not spontaneously learn to make inferences about latent properties, but also that models that encode objectness and physical states tend to make better predictions. However, there is still a huge gap between all models and human performance, and all models' predictions correlate poorly with those made by humans, suggesting that no state-of-the-art model is learning to make physical predictions in a human-like way. These results show that current deep learning models that succeed in some settings nevertheless fail to achieve human-level physical prediction in other cases, especially those where latent property inference is required. Project page: https://dingmyu.github.io/physion_v2/

Deep learning models have progressively advanced time series forecasting due to their powerful capacity in capturing sequence dependence. Nevertheless, it is still challenging to make accurate predictions due to the existence of non-stationarity in real-world data, denoting the data distribution rapidly changes over time. To mitigate such a dilemma, several efforts have been conducted by reducing the non-stationarity with normalization operation. However, these methods typically overlook the distribution discrepancy between the input series and the horizon series, and assume that all time points within the same instance share the same statistical properties, which is too ideal and may lead to suboptimal relative improvements. To this end, we propose a novel slice-level adaptive normalization, referred to \textbf{SAN}, which is a novel scheme for empowering time series forecasting with more flexible normalization and denormalization. SAN includes two crucial designs. First, SAN tries to eliminate the non-stationarity of time series in units of a local temporal slice (i.e., sub-series) rather than a global instance. Second, SAN employs a slight network module to independently model the evolving trends of statistical properties of raw time series. Consequently, SAN could serve as a general model-agnostic plugin and better alleviate the impact of the non-stationary nature of time series data. We instantiate the proposed SAN on four widely used forecasting models and test their prediction results on benchmark datasets to evaluate its effectiveness. Also, we report some insightful findings to deeply analyze and understand our proposed SAN. We make our codes publicly available.

The field of trajectory forecasting has grown significantly in recent years, partially owing to the release of numerous large-scale, real-world human trajectory datasets for autonomous vehicles (AVs) and pedestrian motion tracking. While such datasets have been a boon for the community, they each use custom and unique data formats and APIs, making it cumbersome for researchers to train and evaluate methods across multiple datasets. To remedy this, we present trajdata: a unified interface to multiple human trajectory datasets. At its core, trajdata provides a simple, uniform, and efficient representation and API for trajectory and map data. As a demonstration of its capabilities, in this work we conduct a comprehensive empirical evaluation of existing trajectory datasets, providing users with a rich understanding of the data underpinning much of current pedestrian and AV motion forecasting research, and proposing suggestions for future datasets from these insights. trajdata is permissively licensed (Apache 2.0) and can be accessed online at https://github.com/NVlabs/trajdata.

Recently, neural heuristics based on deep reinforcement learning have exhibited promise in solving multi-objective combinatorial optimization problems (MOCOPs). However, they are still struggling to achieve high learning efficiency and solution quality. To tackle this issue, we propose an efficient meta neural heuristic (EMNH), in which a meta-model is first trained and then fine-tuned with a few steps to solve corresponding single-objective subproblems. Specifically, for the training process, a (partial) architecture-shared multi-task model is leveraged to achieve parallel learning for the meta-model, so as to speed up the training; meanwhile, a scaled symmetric sampling method with respect to the weight vectors is designed to stabilize the training. For the fine-tuning process, an efficient hierarchical method is proposed to systematically tackle all the subproblems. Experimental results on the multi-objective traveling salesman problem (MOTSP), multi-objective capacitated vehicle routing problem (MOCVRP), and multi-objective knapsack problem (MOKP) show that, EMNH is able to outperform the state-of-the-art neural heuristics in terms of solution quality and learning efficiency, and yield competitive solutions to the strong traditional heuristics while consuming much shorter time.

We propose a Bayesian encoder for metric learning. Rather than relying on neural amortization as done in prior works, we learn a distribution over the network weights with the Laplace Approximation. We first prove that the contrastive loss is a negative log-likelihood on the spherical space. We propose three methods that ensure a positive definite covariance matrix. Lastly, we present a novel decomposition of the Generalized Gauss-Newton approximation. Empirically, we show that our Laplacian Metric Learner (LAM) yields well-calibrated uncertainties, reliably detects out-of-distribution examples, and has state-of-the-art predictive performance.

We explore the methodology and theory of reward-directed generation via conditional diffusion models. Directed generation aims to generate samples with desired properties as measured by a reward function, which has broad applications in generative AI, reinforcement learning, and computational biology. We consider the common learning scenario where the dataset consists of majorly unlabeled data and a small set of data with noisy reward labels. Our approach leverages a learned reward function on the smaller data set as a pseudolabeler to label the unlabelled data. After pseudo-labelling, a conditional diffusion model (CDM) is trained on the data and samples are generated by setting a target value $a$ as the condition in CDM. From a theoretical standpoint, we show that this directed generator can effectively learn and sample from the reward-conditioned data distribution: 1. our model is capable of recovering the data's latent subspace representation. 2. the model generates samples moving closer to the user-specified target. The improvement in rewards of samples is influenced by a interplay between the strength of the reward signal, the distribution shift, and the cost of off-support extrapolation. We provide empirical results to validate our theory and highlight the relationship between the strength of extrapolation and the quality of generated samples.

A central notion in practical and theoretical machine learning is that of a *weak learner*, classifiers that achieve better-than-random performance (on any given distribution over data), even by a small margin. Such weak learners form the practical basis for canonical machine learning methods such as boosting. In this work, we illustrate that prompt-based large language models can operate effectively as said weak learners. Specifically, we illustrate the use of a large language model (LLM) as a weak learner in a boosting algorithm applied to tabular data. We show that by providing (properly sampled according to the distribution of interest) text descriptions of tabular data samples, LLMs can produce a summary of the samples that serves as a template for classification, and achieves the aim of acting as a weak learner on this task. We incorporate these models into a boosting approach, which in many settings can leverage the knowledge within the LLM to outperform traditional tree-based boosting. The model outperforms both few-shot learning and occasionally even more involved fine-tuning procedures, particularly for some tasks involving small numbers of data points. The results illustrate the potential for prompt-based LLMs to function not just as few-shot learners themselves, but as components of larger machine learning models.

Phylogenetic inference, grounded in molecular evolution models, is essential for understanding the evolutionary relationships in biological data. Accounting for the uncertainty of phylogenetic tree variables, which include tree topologies and evolutionary distances on branches, is crucial for accurately inferring species relationships from molecular data and tasks requiring variable marginalization. Variational Bayesian methods are key to developing scalable, practical models; however, it remains challenging to conduct phylogenetic inference without restricting the combinatorially vast number of possible tree topologies. In this work, we introduce a novel, fully differentiable formulation of phylogenetic inference that leverages a unique representation of topological distributions in continuous geometric spaces. Through practical considerations on design spaces and control variates for gradient estimations, our approach, GeoPhy, enables variational inference without limiting the topological candidates. In experiments using real benchmark datasets, GeoPhy significantly outperformed other approximate Bayesian methods that considered whole topologies.

Queueing systems are widely applicable stochastic models with use cases in communication networks, healthcare, service systems, etc. Although their optimal control has been extensively studied, most existing approaches assume perfect knowledge of the system parameters. Of course, this assumption rarely holds in practice where there is parameter uncertainty, thus motivating a recent line of work on bandit learning for queueing systems. This nascent stream of research focuses on the asymptotic performance of the proposed algorithms. In this paper, we argue that an asymptotic metric, which focuses on late-stage performance, is insufficient to capture the intrinsic statistical complexity of learning in queueing systems which typically occurs in the early stage. Instead, we propose the *Cost of Learning in Queueing (CLQ)*, a new metric that quantifies the maximum increase in time-averaged queue length caused by parameter uncertainty. We characterize the CLQ of a single-queue multi-server system, and then extend these results to multi-queue multi-server systems and networks of queues. In establishing our results, we propose a unified analysis framework for CLQ that bridges Lyapunov and bandit analysis, provides guarantees for a wide range of algorithms, and could be of independent interest.

Compositional Explanations is a method for identifying logical formulas of concepts that approximate the neurons' behavior. However, these explanations are linked to the small spectrum of neuron activations (i.e., the highest ones) used to check the alignment, thus lacking completeness. In this paper, we propose a generalization, called Clustered Compositional Explanations, that combines Compositional Explanations with clustering and a novel search heuristic to approximate a broader spectrum of the neuron behavior. We define and address the problems connected to the application of these methods to multiple ranges of activations, analyze the insights retrievable by using our algorithm, and propose desiderata qualities that can be used to study the explanations returned by different algorithms.