NeurIPS 2023 论文列表

Correlation clustering is a fundamental optimization problem at the intersection of machine learning and theoretical computer science. Motivated by applications to big data processing, recent years have witnessed a flurry of results on this problem in the streaming model. In this model, the algorithm needs to process the input $n$-vertex graph by making one or few passes over the stream of its edges and using a limited memory, much smaller than the input size. All previous work on streaming correlation clustering have focused on semi-streaming algorithms with $\Omega(n)$ memory, whereas in this work, we study streaming algorithms with much smaller memory requirement of only $\text{polylog}{(n)}$ bits. This stringent memory requirement is in the same spirit of classical streaming algorithms that instead of recovering a full solution to the problem---which can be prohibitively large with such small memory as is the case in our problem---, aimed to learn certain statistical properties of their inputs. In our case, this translates to determining the ``(correlation) clusterability'' of input graphs, or more precisely, estimating the cost of the optimal correlation clustering solution. As our main result, we present two novel algorithms that in only $\text{polylog}{(n)}$ space are able to estimate the optimal correlation clustering cost up to some constant multiplicative factor plus some extra additive error. One of the algorithms outputs a $3$-multiplicative approximation plus $o(n^2)$ additive approximation, and the other one improves the additive error further down at the cost of increasing the multiplicative factor to some large constant. We then present new lower bounds that justify this mix of both multiplicative and additive error approximation in our algorithms.

Many recent works in simulation-based inference (SBI) rely on deep generative models to approximate complex, high-dimensional posterior distributions. However, evaluating whether or not these approximations can be trusted remains a challenge. Most approaches evaluate the posterior estimator only in expectation over the observation space. This limits their interpretability and is not sufficient to identify for which observations the approximation can be trusted or should be improved. Building upon the well-known classifier two-sample test (C2ST), we introduce $\ell$-C2ST, a new method that allows for a local evaluation of the posterior estimator at any given observation. It offers theoretically grounded and easy to interpret -- e.g. graphical -- diagnostics, and unlike C2ST, does not require access to samples from the true posterior. In the case of normalizing flow-based posterior estimators, $\ell$-C2ST can be specialized to offer better statistical power, while being computationally more efficient. On standard SBI benchmarks, $\ell$-C2ST provides comparable results to C2ST and outperforms alternative local approaches such as coverage tests based on highest predictive density (HPD). We further highlight the importance of local evaluation and the benefit of interpretability of $\ell$-C2ST on a challenging application from computational neuroscience.

Weight Average (WA) is an active research topic due to its simplicity in ensembling deep networks and the effectiveness in promoting generalization. Existing weight average approaches, however, are often carried out along only one training trajectory in a post-hoc manner (i.e., the weights are averaged after the entire training process is finished), which significantly degrades the diversity between networks and thus impairs the effectiveness. In this paper, inspired by weight average, we propose Lookaround, a straightforward yet effective SGD-based optimizer leading to flatter minima with better generalization. Specifically, Lookaround iterates two steps during the whole training period: the around step and the average step. In each iteration, 1) the around step starts from a common point and trains multiple networks simultaneously, each on transformed data by a different data augmentation, and 2) the average step averages these trained networks to get the averaged network, which serves as the starting point for the next iteration. The around step improves the functionality diversity while the average step guarantees the weight locality of these networks during the whole training, which is essential for WA to work. We theoretically explain the superiority of Lookaround by convergence analysis, and make extensive experiments to evaluate Lookaround on popular benchmarks including CIFAR and ImageNet with both CNNs and ViTs, demonstrating clear superiority over state-of-the-arts. Our code is available at https://github.com/Ardcy/Lookaround.

Denoising diffusion models have recently emerged as the predominant paradigm for generative modelling on image domains. In addition, their extension to Riemannian manifolds has facilitated a range of applications across the natural sciences. While many of these problems stand to benefit from the ability to specify arbitrary, domain-informed constraints, this setting is not covered by the existing (Riemannian) diffusion model methodology. Recent work has attempted to address this issue by constructing novel noising processes based on the reflected Brownian motion and logarithmic barrier methods. However, the associated samplers are either computationally burdensome or only apply to convex subsets of Euclidean space. In this paper, we introduce an alternative, simple noising scheme based on Metropolis sampling that affords substantial gains in computational efficiency and empirical performance compared to the earlier samplers. Of independent interest, we prove that this new process corresponds to a valid discretisation of the reflected Brownian motion. We demonstrate the scalability and flexibility of our approach on a range of problem settings with convex and non-convex constraints, including applications from geospatial modelling, robotics and protein design.

Extreme multi-label classification (XMLC) is the task of selecting a small subset of relevant labels from a very large set of possible labels. As such, it is characterized by long-tail labels, i.e., most labels have very few positive instances. With standard performance measures such as precision@k, a classifier can ignore tail labels and still report good performance. However, it is often argued that correct predictions in the tail are more "interesting" or "rewarding," but the community has not yet settled on a metric capturing this intuitive concept. The existing propensity-scored metrics fall short on this goal by confounding the problems of long-tail and missing labels. In this paper, we analyze generalized metrics budgeted "at k" as an alternative solution. To tackle the challenging problem of optimizing these metrics, we formulate it in the expected test utility (ETU) framework, which aims to optimize the expected performance on a given test set. We derive optimal prediction rules and construct their computationally efficient approximations with provable regret guarantees and being robust against model misspecification. Our algorithm, based on block coordinate descent, scales effortlessly to XMLC problems and obtains promising results in terms of long-tail performance.

Imitation learning aims to reproduce expert behaviors without relying on an explicit reward signal. However, real-world demonstrations often present challenges, such as multi-modal, data imbalance, and expensive labeling processes. In this work, we propose a novel semi-supervised imitation learning architecture that learns disentangled behavior representations from imbalanced demonstrations using limited labeled data. Specifically, our method consists of three key components. First, we adapt the concept of semi-supervised generative adversarial networks to the imitation learning context. Second, we employ a learnable latent distribution to align the generated and expert data distributions. Finally, we utilize a regularized information maximization approach in conjunction with an approximate label prior to further improve the semi-supervised learning performance. Experimental results demonstrate the efficiency of our method in learning multi-modal behaviors from imbalanced demonstrations compared to baseline methods.

The increasing use of neural networks in various applications has lead to increasing apprehensions, underscoring the necessity to understand their operations beyond mere final predictions. As a solution to enhance model transparency, Concept Bottleneck Models (CBMs) have gained popularity since their introduction. CBMs essentially limit the latent space of a model to human-understandable high-level concepts. While beneficial, CBMs have been reported to often learn irrelevant concept representations that consecutively damage model performance. To overcome the performance trade-off, we propose a cooperative-Concept Bottleneck Model (coop-CBM). The concept representation of our model is particularly meaningful when fine-grained concept labels are absent. Furthermore, we introduce the concept orthogonal loss (COL) to encourage the separation between the concept representations and to reduce the intra-concept distance. This paper presents extensive experiments on real-world datasets for image classification tasks, namely CUB, AwA2, CelebA and TIL. We also study the performance of coop-CBM models under various distributional shift settings. We show that our proposed method achieves higher accuracy in all distributional shift settings even compared to the black-box models with the highest concept accuracy.

Pretrained language models (PLMs) are today the primary model for natural language processing. Despite their impressive downstream performance, it can be difficult to apply PLMs to new languages, a barrier to making their capabilities universally accessible. While prior work has shown it possible to address this issue by learning a new embedding layer for the new language, doing so is both data and compute inefficient. We propose to use an active forgetting mechanism during pretraining, as a simple way of creating PLMs that can quickly adapt to new languages. Concretely, by resetting the embedding layer every K updates during pretraining, we encourage the PLM to improve its ability of learning new embeddings within limited number of updates, similar to a meta-learning effect. Experiments with RoBERTa show that models pretrained with our forgetting mechanism not only demonstrate faster convergence during language adaptation, but also outperform standard ones in a low-data regime, particularly for languages that are distant from English. Code will be available at https://github.com/facebookresearch/language-model-plasticity.

A growing body of evidence suggests that neural networks employed in deep reinforcement learning (RL) gradually lose their plasticity, the ability to learn from new data; however, the analysis and mitigation of this phenomenon is hampered by the complex relationship between plasticity, exploration, and performance in RL. This paper introduces plasticity injection, a minimalistic intervention that increases the network plasticity without changing the number of trainable parameters or biasing the predictions. The applications of this intervention are two-fold: first, as a diagnostic tool — if injection increases the performance, we may conclude that an agent's network was losing its plasticity. This tool allows us to identify a subset of Atari environments where the lack of plasticity causes performance plateaus, motivating future studies on understanding and combating plasticity loss. Second, plasticity injection can be used to improve the computational efficiency of RL training if the agent has to re-learn from scratch due to exhausted plasticity or by growing the agent's network dynamically without compromising performance. The results on Atari show that plasticity injection attains stronger performance compared to alternative methods while being computationally efficient.

We tackle the task of conditional music generation. We introduce MusicGen, a single Language Model (LM) that operates over several streams of compressed discrete music representation, i.e., tokens. Unlike prior work, MusicGen is comprised of a single-stage transformer LM together with efficient token interleaving patterns, which eliminates the need for cascading several models, e.g., hierarchically or upsampling. Following this approach, we demonstrate how MusicGen can generate high-quality samples, both mono and stereo, while being conditioned on textual description or melodic features, allowing better controls over the generated output. We conduct extensive empirical evaluation, considering both automatic and human studies, showing the proposed approach is superior to the evaluated baselines on a standard text-to-music benchmark. Through ablation studies, we shed light over the importance of each of the components comprising MusicGen. Music samples, code, and models are available at https://github.com/facebookresearch/audiocraft

Numerous recent works have analyzed the expressive power of message-passing graph neural networks (MPNNs), primarily utilizing combinatorial techniques such as the $1$-dimensional Weisfeiler--Leman test ($1$-WL) for the graph isomorphism problem. However, the graph isomorphism objective is inherently binary, not giving insights into the degree of similarity between two given graphs. This work resolves this issue by considering continuous extensions of both $1$-WL and MPNNs to graphons. Concretely, we show that the continuous variant of $1$-WL delivers an accurate topological characterization of the expressive power of MPNNs on graphons, revealing which graphs these networks can distinguish and the level of difficulty in separating them. We identify the finest topology where MPNNs separate points and prove a universal approximation theorem. Consequently, we provide a theoretical framework for graph and graphon similarity combining various topological variants of classical characterizations of the $1$-WL. In particular, we characterize the expressive power of MPNNs in terms of the tree distance, which is a graph distance based on the concept of fractional isomorphisms, and substructure counts via tree homomorphisms, showing that these concepts have the same expressive power as the $1$-WL and MPNNs on graphons. Empirically, we validate our theoretical findings by showing that randomly initialized MPNNs, without training, exhibit competitive performance compared to their trained counterparts. Moreover, we evaluate different MPNN architectures based on their ability to preserve graph distances, highlighting the significance of our continuous $1$-WL test in understanding MPNNs' expressivity.

In this study, we delve into the task of few-shot Generative Domain Adaptation (GDA), which involves transferring a pre-trained generator from one domain to a new domain using only a few reference images. Inspired by the way human brains acquire knowledge in new domains, we present an innovative generator structure called $\textbf{Domain Re-Modulation (DoRM)}$. DoRM not only meets the criteria of $\textit{high quality}$, $\textit{large synthesis diversity}$, and $\textit{cross-domain consistency}$, which were achieved by previous research in GDA, but also incorporates $\textit{memory}$ and $\textit{domain association}$, akin to how human brains operate. Specifically, DoRM freezes the source generator and introduces new mapping and affine modules (M\&A modules) to capture the attributes of the target domain during GDA. This process resembles the formation of new synapses in human brains. Consequently, a linearly combinable domain shift occurs in the style space. By incorporating multiple new M\&A modules, the generator gains the capability to perform high-fidelity multi-domain and hybrid-domain generation. Moreover, to maintain cross-domain consistency more effectively, we introduce a similarity-based structure loss. This loss aligns the auto-correlation map of the target image with its corresponding auto-correlation map of the source image during training. Through extensive experiments, we demonstrate the superior performance of our DoRM and similarity-based structure loss in few-shot GDA, both quantitatively and qualitatively. Code will be available at https://github.com/wuyi2020/DoRM.

Deep network models are often purely inductive during both training and inference on unseen data. When these models are used for prediction, but they may fail to capture important semantic information and implicit dependencies within datasets. Recent advancements have shown that combining multiple modalities in large-scale vision and language settings can improve understanding and generalization performance. However, as the model size increases, fine-tuning and deployment become computationally expensive, even for a small number of downstream tasks. Moreover, it is still unclear how domain or prior modal knowledge can be specified in a backpropagation friendly manner, especially in large-scale and noisy settings. To address these challenges, we propose a simplified alternative of combining features from pretrained deep networks and freely available semantic explicit knowledge. In order to remove irrelevant explicit knowledge that does not correspond well to the images, we introduce an implicit Differentiable Out-of-Distribution (OOD) detection layer. This layer addresses outlier detection by solving for fixed points of a differentiable function and using the last iterate of fixed point solver to backpropagate. In practice, we apply our model on several vision and language downstream tasks including visual question answering, visual reasoning, and image-text retrieval on different datasets. Our experiments show that it is possible to design models that perform similarly to state-of-the-art results but with significantly fewer samples and less training time. Our models and code are available here: https://github.com/ellenzhuwang/implicit_vkood

Bridging logical reasoning and deep learning is crucial for advanced AI systems. In this work, we present a new framework that addresses this goal by generating interpretable and verifiable logical rules through differentiable learning, without relying on pre-specified logical structures. Our approach builds upon SATNet, a differentiable MaxSAT solver that learns the underlying rules from input-output examples. Despite its efficacy, the learned weights in SATNet are not straightforwardly interpretable, failing to produce human-readable rules. To address this, we propose a novel specification method called ``maximum equality'', which enables the interchangeability between the learned weights of SATNet and a set of propositional logical rules in weighted MaxSAT form. With the decoded weighted MaxSAT formula, we further introduce several effective verification techniques to validate it against the ground truth rules. Experiments on stream transformations and Sudoku problems show that our decoded rules are highly reliable: using exact solvers on them could achieve 100% accuracy, whereas the original SATNet fails to give correct solutions in many cases. Furthermore, we formally verify that our decoded logical rules are functionally equivalent to the ground truth ones.

Closed-form differential equations, including partial differential equations and higher-order ordinary differential equations, are one of the most important tools used by scientists to model and better understand natural phenomena. Discovering these equations directly from data is challenging because it requires modeling relationships between various derivatives that are not observed in the data (equation-data mismatch) and it involves searching across a huge space of possible equations. Current approaches make strong assumptions about the form of the equation and thus fail to discover many well-known phenomena. Moreover, many of them resolve the equation-data mismatch by estimating the derivatives, which makes them inadequate for noisy and infrequent observations. To this end, we propose D-CIPHER, which is robust to measurement artifacts and can uncover a new and very general class of differential equations. We further design a novel optimization procedure, CoLLie, to help D-CIPHER search through this class efficiently. Finally, we demonstrate empirically that it can discover many well-known equations that are beyond the capabilities of current methods.

Energy-based learning algorithms have recently gained a surge of interest due to their compatibility with analog (post-digital) hardware. Existing algorithms include contrastive learning (CL), equilibrium propagation (EP) and coupled learning (CpL), all consisting in contrasting two states, and differing in the type of perturbation used to obtain the second state from the first one. However, these algorithms have never been explicitly compared on equal footing with same models and datasets, making it difficult to assess their scalability and decide which one to select in practice. In this work, we carry out a comparison of seven learning algorithms, namely CL and different variants of EP and CpL depending on the signs of the perturbations. Specifically, using these learning algorithms, we train deep convolutional Hopfield networks (DCHNs) on five vision tasks (MNIST, F-MNIST, SVHN, CIFAR-10 and CIFAR-100). We find that, while all algorithms yield comparable performance on MNIST, important differences in performance arise as the difficulty of the task increases. Our key findings reveal that negative perturbations are better than positive ones, and highlight the centered variant of EP (which uses two perturbations of opposite sign) as the best-performing algorithm. We also endorse these findings with theoretical arguments. Additionally, we establish new SOTA results with DCHNs on all five datasets, both in performance and speed. In particular, our DCHN simulations are 13.5 times faster with respect to Laborieux et al. (2021), which we achieve thanks to the use of a novel energy minimisation algorithm based on asynchronous updates, combined with reduced precision (16 bits).

Since their inception, Variational Autoencoders (VAEs) have become central in machine learning. Despite their widespread use, numerous questions regarding their theoretical properties remain open. Using PAC-Bayesian theory, this work develops statistical guarantees for VAEs. First, we derive the first PAC-Bayesian bound for posterior distributions conditioned on individual samples from the data-generating distribution. Then, we utilize this result to develop generalization guarantees for the VAE's reconstruction loss, as well as upper bounds on the distance between the input and the regenerated distributions. More importantly, we provide upper bounds on the Wasserstein distance between the input distribution and the distribution defined by the VAE's generative model.

Diffusion models have risen a promising approach to data-driven planning, and have demonstrated impressive robotic control, reinforcement learning, and video planning performance. Given an effective planner, an important question to consider is replanning -- when given plans should be regenerated due to both action execution error and external environment changes. Direct plan execution, without replanning, is problematic as errors from individual actions rapidly accumulate and environments are partially observable and stochastic. Simultaneously, replanning at each timestep incurs a substantial computational cost, and may prevent successful task execution, as different generated plans prevent consistent progress to any particular goal. In this paper, we explore how we may effectively replan with diffusion models. We propose a principled approach to determine when to replan, based on the diffusion model's estimated likelihood of existing generated plans. We further present an approach to replan existing trajectories to ensure that new plans follow the same goal state as the original trajectory, which may efficiently bootstrap off previously generated plans. We illustrate how a combination of our proposed additions significantly improves the performance of diffusion planners leading to 38\% gains over past diffusion planning approaches on Maze2D and further enables handling of stochastic and long-horizon robotic control tasks.

Actor-critic methods have achieved significant success in many challenging applications. However, its finite-time convergence is still poorly understood in the most practical single-timescale form. Existing works on analyzing single-timescale actor-critic have been limited to i.i.d. sampling or tabular setting for simplicity. We investigate the more practical online single-timescale actor-critic algorithm on continuous state space, where the critic assumes linear function approximation and updates with a single Markovian sample per actor step. Previous analysis has been unable to establish the convergence for such a challenging scenario. We demonstrate that the online single-timescale actor-critic method provably finds an $\epsilon$-approximate stationary point with $\widetilde{\mathcal{O}}(\epsilon^{-2})$ sample complexity under standard assumptions, which can be further improved to $\mathcal{O}(\epsilon^{-2})$ under the i.i.d. sampling. Our novel framework systematically evaluates and controls the error propagation between the actor and critic. It offers a promising approach for analyzing other single-timescale reinforcement learning algorithms as well.