NeurIPS 2023 Papers

Recently, diffusion models have achieved great success in generative tasks. Sampling from diffusion models is equivalent to solving the reverse diffusion stochastic differential equations (SDEs) or the corresponding probability flow ordinary differential equations (ODEs). In comparison, SDE-based solvers can generate samples of higher quality and are suited for image translation tasks like stroke-based synthesis. During inference, however, existing SDE-based solvers are severely constrained by the efficiency-effectiveness dilemma. Our investigation suggests that this is because the Gaussian assumption in the reverse transition kernel is frequently violated (even in the case of simple mixture data) given a limited number of discretization steps. To overcome this limitation, we introduce a novel class of SDE-based solvers called \emph{Gaussian Mixture Solvers (GMS)} for diffusion models. Our solver estimates the first three-order moments and optimizes the parameters of a Gaussian mixture transition kernel using generalized methods of moments in each step during sampling. Empirically, our solver outperforms numerous SDE-based solvers in terms of sample quality in image generation and stroke-based synthesis in various diffusion models, which validates the motivation and effectiveness of GMS. Our code is available at https://github.com/Guohanzhong/GMS.

In diffusion models, UNet is the most popular network backbone, since its long skip connects (LSCs) to connect distant network blocks can aggregate long-distant information and alleviate vanishing gradient. Unfortunately, UNet often suffers from unstable training in diffusion models which can be alleviated by scaling its LSC coefficients smaller. However, theoretical understandings of the instability of UNet in diffusion models and also the performance improvement of LSC scaling remain absent yet. To solve this issue, we theoretically show that the coefficients of LSCs in UNet have big effects on the stableness of the forward and backward propagation and robustness of UNet. Specifically, the hidden feature and gradient of UNet at any layer can oscillate and their oscillation ranges are actually large which explains the instability of UNet training. Moreover, UNet is also provably sensitive to perturbed input, and predicts an output distant from the desired output, yielding oscillatory loss and thus oscillatory gradient. Besides, we also observe the theoretical benefits of the LSC coefficient scaling of UNet in the stableness of hidden features and gradient and also robustness. Finally, inspired by our theory, we propose an effective coefficient scaling framework ScaleLong that scales the coefficients of LSC in UNet and better improve the training stability of UNet. Experimental results on CIFAR10, CelebA, ImageNet and COCO show that our methods are superior to stabilize training, and yield about 1.5x training acceleration on different diffusion models with UNet or UViT backbones.

NetHack is known as the frontier of reinforcement learning research where learning-based methods still need to catch up to rule-based solutions. One of the promising directions for a breakthrough is using pre-collected datasets similar to recent developments in robotics, recommender systems, and more under the umbrella of offline reinforcement learning (ORL). Recently, a large-scale NetHack dataset was released; while it was a necessary step forward, it has yet to gain wide adoption in the ORL community. In this work, we argue that there are three major obstacles for adoption: tool-wise, implementation-wise, and benchmark-wise. To address them, we develop an open-source library that provides workflow fundamentals familiar to the ORL community: pre-defined D4RL-style tasks, uncluttered baseline implementations, and reliable evaluation tools with accompanying configs and logs synced to the cloud.

In recent years, prompt tuning has sparked a research surge in adapting pre-trained models. Unlike the unified pre-training strategy employed in the language field, the graph field exhibits diverse pre-training strategies, posing challenges in designing appropriate prompt-based tuning methods for graph neural networks. While some pioneering work has devised specialized prompting functions for models that employ edge prediction as their pre-training tasks, these methods are limited to specific pre-trained GNN models and lack broader applicability. In this paper, we introduce a universal prompt-based tuning method called Graph Prompt Feature (GPF) for pre-trained GNN models under any pre-training strategy. GPF operates on the input graph's feature space and can theoretically achieve an equivalent effect to any form of prompting function. Consequently, we no longer need to illustrate the prompting function corresponding to each pre-training strategy explicitly. Instead, we employ GPF to obtain the prompted graph for the downstream task in an adaptive manner. We provide rigorous derivations to demonstrate the universality of GPF and make guarantee of its effectiveness. The experimental results under various pre-training strategies indicate that our method performs better than fine-tuning, with an average improvement of about 1.4% in full-shot scenarios and about 3.2% in few-shot scenarios. Moreover, our method significantly outperforms existing specialized prompt-based tuning methods when applied to models utilizing the pre-training strategy they specialize in. These numerous advantages position our method as a compelling alternative to fine-tuning for downstream adaptations.

Maximizing submodular functions has been increasingly used in many applications of machine learning, such as data summarization, recommendation systems, and feature selection. Moreover, there has been a growing interest in both submodular maximization and dynamic algorithms. In 2020, Monemizadeh and Lattanzi, Mitrovic, Norouzi-Fard, Tarnawski, and Zadimoghaddam initiated developing dynamic algorithms for the monotone submodular maximization problem under the cardinality constraint $k$. In 2022, Chen and Peng studied the complexity of this problem and raised an important open question: "\emph{Can we extend [fully dynamic] results (algorithm or hardness) to non-monotone submodular maximization?}". We affirmatively answer their question by demonstrating a reduction from maximizing a non-monotone submodular function under the cardinality constraint $k$ to maximizing a monotone submodular function under the same constraint. Through this reduction, we obtain the first dynamic algorithms to solve the non-monotone submodular maximization problem under the cardinality constraint $k$. Our algorithms maintain an $(8+\epsilon)$-approximate of the solution and use expected amortized $O(\epsilon^{-3}k^3\log^3(n)\log(k))$ or $O(\epsilon^{-1}k^2\log^3(k))$ oracle queries per update, respectively. Furthermore, we showcase the benefits of our dynamic algorithm for video summarization and max-cut problems on several real-world data sets.

Multi-agent reinforcement learning (MARL) has primarily focused on solving a single task in isolation, while in practice the environment is often evolving, leaving many related tasks to be solved. In this paper, we investigate the benefits of meta-learning in solving multiple MARL tasks collectively. We establish the first line of theoretical results for meta-learning in a wide range of fundamental MARL settings, including learning Nash equilibria in two-player zero-sum Markov games and Markov potential games, as well as learning coarse correlated equilibria in general-sum Markov games. Under natural notions of task similarity, we show that meta-learning achieves provable sharper convergence to various game-theoretical solution concepts than learning each task separately. As an important intermediate step, we develop multiple MARL algorithms with initialization-dependent convergence guarantees. Such algorithms integrate optimistic policy mirror descents with stage-based value updates, and their refined convergence guarantees (nearly) recover the best known results even when a good initialization is unknown. To our best knowledge, such results are also new and might be of independent interest. We further provide numerical simulations to corroborate our theoretical findings.

We present RoboHive, a comprehensive software platform and ecosystem for research in the field of Robot Learning and Embodied Artificial Intelligence. Our platform encompasses a diverse range of pre-existing and novel environments, including dexterous manipulation with the Shadow Hand, whole-arm manipulation tasks with Franka and Fetch robots, quadruped locomotion, among others. Included environments are organized within and cover multiple domains such as hand manipulation, locomotion, multi-task, multi-agent, muscles, etc. In comparison to prior works, RoboHive offers a streamlined and unified task interface taking dependency on only a minimal set of well-maintained packages, features tasks with high physics fidelity and rich visual diversity, and supports common hardware drivers for real-world deployment. The unified interface of RoboHive offers a convenient and accessible abstraction for algorithmic research in imitation, reinforcement, multi-task, and hierarchical learning. Furthermore, RoboHive includes expert demonstrations and baseline results for most environments, providing a standard for benchmarking and comparisons. Details: https://sites.google.com/view/robohive

Reward shaping is an effective technique for integrating domain knowledge into reinforcement learning (RL). However, traditional approaches like potential-based reward shaping totally rely on manually designing shaping reward functions, which significantly restricts exploration efficiency and introduces human cognitive biases. While a number of RL methods have been proposed to boost exploration by designing an intrinsic reward signal as exploration bonus. Nevertheless, these methods heavily rely on the count-based episodic term in their exploration bonus which falls short in scalability. To address these limitations, we propose a general end-to-end potential-based exploration bonus for deep RL via potentials of state discrepancy, which motivates the agent to discover novel states and provides them with denser rewards without manual intervention. Specifically, we measure the novelty of adjacent states by calculating their distance using the bisimulation metric-based potential function, which enhances agent's exploration and ensures policy invariance. In addition, we offer a theoretical guarantee on our inverse dynamic bisimulation metric, bounding the value difference and ensuring that the agent explores states with higher TD error, thus significantly improving training efficiency. The proposed approach is named \textbf{LIBERTY} (exp\textbf{L}oration v\textbf{I}a \textbf{B}isimulation m\textbf{E}t\textbf{R}ic-based s\textbf{T}ate discrepanc\textbf{Y}) which is comprehensively evaluated on the MuJoCo and the Arcade Learning Environments. Extensive experiments have verified the superiority and scalability of our algorithm compared with other competitive methods.

Diffusion models have gained significant attention in the realm of image generation due to their exceptional performance. Their success has been recently expanded to text generation via generating all tokens within a sequence concurrently. However, natural language exhibits a far more pronounced sequential dependency in comparison to images, and the majority of existing language models are trained with a left-to-right auto-regressive approach. To account for the inherent sequential characteristic of natural language, we introduce Auto-Regressive Diffusion (AR-Diffusion). AR-Diffusion ensures that the generation of tokens on the right depends on the generated ones on the left, a mechanism achieved through employing a dynamic number of denoising steps that vary based on token position. This results in tokens on the left undergoing fewer denoising steps than those on the right, thereby enabling them to generate earlier and subsequently influence the generation of tokens on the right. In a series of experiments on various text generation tasks, including text summarization, machine translation, and common sense generation, AR-Diffusion clearly demonstrated its superiority over existing diffusion language models and that it can be $100\times\sim600\times$ faster when achieving comparable results. Our code is available at https://github.com/microsoft/ProphetNet/tree/master/AR-diffusion.

Uncertainty estimation aims to evaluate the confidence of a trained deep neural network. However, existing uncertainty estimation approaches rely on low-dimensional distributional assumptions and thus suffer from the high dimensionality of latent features. Existing approaches tend to focus on uncertainty on discrete classification probabilities, which leads to poor generalizability to uncertainty estimation for other tasks. Moreover, most of the literature requires seeing the out-of-distribution (OOD) data in the training for better estimation of uncertainty, which limits the uncertainty estimation performance in practice because the OOD data are typically unseen. To overcome these limitations, we propose a new framework using data-adaptive high-dimensional hypothesis testing for uncertainty estimation, which leverages the statistical properties of the feature representations. Our method directly operates on latent representations and thus does not require retraining the feature encoder under a modified objective. The test statistic relaxes the feature distribution assumptions to high dimensionality, and it is more discriminative to uncertainties in the latent representations. We demonstrate that encoding features with Bayesian neural networks can enhance testing performance and lead to more accurate uncertainty estimation. We further introduce a family-wise testing procedure to determine the optimal threshold of OOD detection, which minimizes the false discovery rate (FDR). Extensive experiments validate the satisfactory performance of our framework on uncertainty estimation and task-specific prediction over a variety of competitors. The experiments on the OOD detection task also show satisfactory performance of our method when the OOD data are unseen in the training. Codes are available at https://github.com/HKU-MedAI/bnn_uncertainty.

In partial label learning (PLL), each sample is associated with a group of candidate labels, among which only one label is correct. The key of PLL is to disambiguate the candidate label set to find the ground-truth label. To this end, we first construct a constrained regression model to capture the confidence of the candidate labels, and multiply the label confidence matrix by its transpose to build a second-order similarity matrix, whose elements indicate the pairwise similarity relationships of samples globally. Then we develop a semantic dissimilarity matrix by considering the complement of the intersection of the candidate label set, and further propagate the initial dissimilarity relationships to the whole data set by leveraging the local geometric structure of samples. The similarity and dissimilarity matrices form an adversarial relationship, which is further utilized to shrink the solution space of the label confidence matrix and promote the dissimilarity matrix. We finally extend the proposed model to a kernel version to exploit the non-linear structure of samples and solve the proposed model by the inexact augmented Lagrange multiplier method. By exploiting the adversarial prior, the proposed method can significantly outperform state-of-the-art PLL algorithms when evaluated on 10 artificial and 7 real-world partial label data sets. We also prove the effectiveness of our method with some theoretical guarantees. The code is publicly available at https://github.com/Yangfc-ML/DPCLS.

Understanding which concepts models can and cannot represent has been fundamental to many tasks: from effective and responsible use of models to detecting out of distribution data. We introduce Gaussian process probes (GPP), a unified and simple framework for probing and measuring uncertainty about concepts represented by models. As a Bayesian extension of linear probing methods, GPP asks what kind of distribution over classifiers (of concepts) is induced by the model. This distribution can be used to measure both what the model represents and how confident the probe is about what the model represents. GPP can be applied to any pre-trained model with vector representations of inputs (e.g., activations). It does not require access to training data, gradients, or the architecture. We validate GPP on datasets containing both synthetic and real images. Our experiments show it can (1) probe a model's representations of concepts even with a very small number of examples, (2) accurately measure both epistemic uncertainty (how confident the probe is) and aleatory uncertainty (how fuzzy the concepts are to the model), and (3) detect out of distribution data using those uncertainty measures as well as classic methods do. By using Gaussian processes to expand what probing can offer, GPP provides a data-efficient, versatile and uncertainty-aware tool for understanding and evaluating the capabilities of machine learning models.

We consider the stochastic multi-armed bandit problem and fully characterize the interplays among three desired properties for policy design: worst-case optimality, instance-dependent consistency, and light-tailed risk. We show how the order of expected regret exactly affects the decaying rate of the regret tail probability for both the worst-case and instance-dependent scenario. A novel policy is proposed to achieve the optimal regret tail risk for any regret threshold. Concretely, for any given $\alpha\in[1/2, 1)$ and $\beta\in[0, 1)$, our policy achieves a worst-case expected regret of $\tilde O(T^\alpha)$ and instance-dependent expected regret of $\tilde O(T^\beta)$, while enjoys a probability of incurring an $\Omega(T^\delta)$ regret that decays exponentially with a polynomial $T$ term. Such decaying rate is proved to be best achievable. We also generalize our analysis to the stochastic multi-armed bandit problem with non-stationary baseline rewards, where in each time period $t$, the decision maker pulls one of $K$ arms and collects a reward which is the sum of three terms: the mean of the pulled arm, an independent noise, and a non-stationary baseline reward as a function of $t$. Our results reveal insights on the trade-off between expected regret and tail risk for both worst-case and instance-dependent scenario, indicating that more sub-optimality and inconsistency leaves space for more light-tailed risk of incurring a large regret.

Task arithmetic has recently emerged as a cost-effective and scalable approach to edit pre-trained models directly in weight space: By adding the fine-tuned weights of different tasks, the model's performance can be improved on these tasks, while negating them leads to task forgetting. Yet, our understanding of the effectiveness of task arithmetic and its underlying principles remains limited. We present a comprehensive study of task arithmetic in vision-language models and show that weight disentanglement is the crucial factor that makes it effective. This property arises during pre-training and manifests when distinct directions in weight space govern separate, localized regions in function space associated with the tasks. Notably, we show that fine-tuning models in their tangent space by linearizing them amplifies weight disentanglement. This leads to substantial performance improvements across multiple task arithmetic benchmarks and diverse models. Building on these findings, we provide theoretical and empirical analyses of the neural tangent kernel (NTK) of these models and establish a compelling link between task arithmetic and the spatial localization of the NTK eigenfunctions. Overall, our work uncovers novel insights into the fundamental mechanisms of task arithmetic and offers a more reliable and effective approach to edit pre-trained models through the NTK linearization.

Today's online advertisers procure digital ad impressions through interacting with autobidding platforms: advertisers convey high level procurement goals via setting levers such as budget, target return-on-investment, max cost per click, etc.. Then ads platforms subsequently procure impressions on advertisers' behalf, and report final procurement conversions (e.g. click) to advertisers. In practice, advertisers may receive minimal information on platforms' procurement details, and procurement outcomes are subject to non-stationary factors like seasonal patterns, occasional system corruptions, and market trends which make it difficult for advertisers to optimize lever decisions effectively. Motivated by this, we present an online learning framework that helps advertisers dynamically optimize ad platform lever decisions while subject to general long-term constraints in a realistic bandit feedback environment with non-stationary procurement outcomes. In particular, we introduce a primal-dual algorithm for online decision making with multi-dimension decision variables, bandit feedback and long-term uncertain constraints. We show that our algorithm achieves low regret in many worlds when procurement outcomes are generated through procedures that are stochastic, adversarial, adversarially corrupted, periodic, and ergodic, respectively, without having to know which procedure is the ground truth. Finally, we emphasize that our proposed algorithm and theoretical results extend beyond the applications of online advertising.

Successful detection of Out-of-Distribution (OoD) data is becoming increasingly important to ensure safe deployment of neural networks. One of the main challenges in OoD detection is that neural networks output overconfident predictions on OoD data, make it difficult to determine OoD-ness of data solely based on their predictions. Outlier exposure addresses this issue by introducing an additional loss that encourages low-confidence predictions on OoD data during training. While outlier exposure has shown promising potential in improving OoD detection performance, all previous studies on outlier exposure have been limited to utilizing visual outliers. Drawing inspiration from the recent advancements in vision-language pre-training, this paper venture out to the uncharted territory of textual outlier exposure. First, we uncover the benefits of using textual outliers by replacing real or virtual outliers in the image-domain with textual equivalents. Then, we propose various ways of generating preferable textual outliers. Our extensive experiments demonstrate that generated textual outliers achieve competitive performance on large-scale OoD and hard OoD benchmarks. Furthermore, we conduct empirical analyses of textual outliers to provide primary criteria for designing advantageous textual outliers: near-distribution, descriptiveness, and inclusion of visual semantics.

We systematically study a wide variety of generative models spanning semantically-diverse image datasets to understand and improve the feature extractors and metrics used to evaluate them. Using best practices in psychophysics, we measure human perception of image realism for generated samples by conducting the largest experiment evaluating generative models to date, and find that no existing metric strongly correlates with human evaluations. Comparing to 17 modern metrics for evaluating the overall performance, fidelity, diversity, rarity, and memorization of generative models, we find that the state-of-the-art perceptual realism of diffusion models as judged by humans is not reflected in commonly reported metrics such as FID. This discrepancy is not explained by diversity in generated samples, though one cause is over-reliance on Inception-V3. We address these flaws through a study of alternative self-supervised feature extractors, find that the semantic information encoded by individual networks strongly depends on their training procedure, and show that DINOv2-ViT-L/14 allows for much richer evaluation of generative models. Next, we investigate data memorization, and find that generative models do memorize training examples on simple, smaller datasets like CIFAR10, but not necessarily on more complex datasets like ImageNet. However, our experiments show that current metrics do not properly detect memorization: none in the literature is able to separate memorization from other phenomena such as underfitting or mode shrinkage. To facilitate further development of generative models and their evaluation we release all generated image datasets, human evaluation data, and a modular library to compute 17 common metrics for 9 different encoders at https://github.com/layer6ai-labs/dgm-eval.

The representation gap between teacher and student is an emerging topic in knowledge distillation (KD). To reduce the gap and improve the performance, current methods often resort to complicated training schemes, loss functions, and feature alignments, which are task-specific and feature-specific. In this paper, we state that the essence of these methods is to discard the noisy information and distill the valuable information in the feature, and propose a novel KD method dubbed DiffKD, to explicitly denoise and match features using diffusion models. Our approach is based on the observation that student features typically contain more noises than teacher features due to the smaller capacity of student model. To address this, we propose to denoise student features using a diffusion model trained by teacher features. This allows us to perform better distillation between the refined clean feature and teacher feature. Additionally, we introduce a light-weight diffusion model with a linear autoencoder to reduce the computation cost and an adaptive noise matching module to improve the denoising performance. Extensive experiments demonstrate that DiffKD is effective across various types of features and achieves state-of-the-art performance consistently on image classification, object detection, and semantic segmentation tasks. Code is available at https://github.com/hunto/DiffKD.

A wide array of modern machine learning applications – from adversarial models to multi-agent reinforcement learning – can be formulated as non-cooperative games whose Nash equilibria represent the system’s desired operational states. Despite having a highly non-convex loss landscape, many cases of interest possess a latent convex structure that could potentially be leveraged to yield convergence to an equilibrium. Driven by this observation, our paper proposes a flexible first-order method that successfully exploits such “hidden structures” and achieves convergence under minimal assumptions for the transformation connecting the players’ control variables to the game’s latent, convex-structured layer. The proposed method – which we call preconditioned hidden gradient descent (PHGD) – hinges on a judiciously chosen gradient preconditioning scheme related to natural gradient methods. Importantly, we make no separability assumptions for the game’s hidden structure, and we provide explicit convergence rate guarantees for both deterministic and stochastic environments.