ICML 2024 论文列表

Modeling unsteady, fast transient, and advection-dominated physics problems is a pressing challenge for physics-aware deep learning (PADL). The physics of complex systems is governed by large systems of partial differential equations (PDEs) and ancillary constitutive models with nonlinear structures, as well as evolving state fields exhibiting sharp gradients and rapidly deforming material interfaces. Here, we investigate an inductive bias approach that is versatile and generalizable to model generic nonlinear field evolution problems. Our study focuses on the recent physics-aware recurrent convolutions (PARC), which incorporates a differentiator-integrator architecture that inductively models the spatiotemporal dynamics of generic physical systems. We extend the capabilities of PARC to simulate unsteady, transient, and advection-dominant systems. The extended model, referred to as PARCv2, is equipped with differential operators to model advection-reaction-diffusion equations, as well as a hybrid integral solver for stable, long-time predictions. PARCv2 is tested on both standard benchmark problems in fluid dynamics, namely Burgers and Navier-Stokes equations, and then applied to more complex shock-induced reaction problems in energetic materials. We evaluate the behavior of PARCv2 in comparison to other physics-informed and learning bias models and demonstrate its potential to model unsteady and advection-dominant dynamics regimes.

Model inversion, which aims to reconstruct the original training data from pre-trained discriminative models, is especially useful when the original training data is unavailable due to privacy, usage rights, or size constraints. However, existing dense inversion methods attempt to reconstruct the entire image area, making them extremely inefficient when inverting high-resolution images from large-scale Vision Transformers (ViTs). We further identify two underlying causes of this inefficiency: the redundant inversion of noisy backgrounds and the unintended inversion of spurious correlations—a phenomenon we term ``hallucination'' in model inversion. To address these limitations, we propose a novel sparse model inversion strategy, as a plug-and-play extension to speed up existing dense inversion methods with no need for modifying their original loss functions. Specifically, we selectively invert semantic foregrounds while stopping the inversion of noisy backgrounds and potential spurious correlations. Through both theoretical and empirical studies, we validate the efficacy of our approach in achieving significant inversion acceleration (up to $\times$3.79) while maintaining comparable or even enhanced downstream performance in data-free model quantization and data-free knowledge transfer. Code is available at https://github.com/Egg-Hu/SMI.

We consider a cooperative learning scenario where a collection of networked agents with individually owned classifiers dynamically update their predictions, for the same classification task, through communication or observations of each other’s predictions. Clearly if highly influential vertices use erroneous classifiers, there will be a negative effect on the accuracy of all the agents in the network. We ask the following question: how can we optimally fix the prediction of a few classifiers so as maximize the overall accuracy in the entire network. To this end we consider an aggregate and an egalitarian objective function. We show a polynomial time algorithm for optimizing the aggregate objective function, and show that optimizing the egalitarian objective function is NP-hard. Furthermore, we develop approximation algorithms for the egalitarian improvement. The performance of all of our algorithms are guaranteed by mathematical analysis and backed by experiments on synthetic and real data.

Sequential decision-making algorithms such as reinforcement learning (RL) in real-world scenarios inevitably face environments with partial observability. This paper scrutinizes the effectiveness of a popular architecture, namely Transformers, in Partially Observable Markov Decision Processes (POMDPs) and reveals its theoretical limitations. We establish that regular languages, which Transformers struggle to model, are reducible to POMDPs. This poses a significant challenge for Transformers in learning POMDP-specific inductive biases, due to their lack of inherent recurrence found in other models like RNNs. This paper casts doubt on the prevalent belief in Transformers as sequence models for RL and proposes to introduce a point-wise recurrent structure. The Deep Linear Recurrent Unit (LRU) emerges as a well-suited alternative for Partially Observable RL, with empirical results highlighting the sub-optimal performance of the Transformer and considerable strength of LRU.

What do different contrastive learning (CL) losses actually optimize for? Although multiple CL methods have demonstrated remarkable representation learning capabilities, the differences in their inner workings remain largely opaque. In this work, we analyse several CL families and prove that, under certain conditions, they admit the same minimisers when optimizing either their batch-level objectives or their expectations asymptotically. In both cases, an intimate connection with the hyperspherical energy minimisation (HEM) problem resurfaces. Drawing inspiration from this, we introduce a novel CL objective, coined Decoupled Hyperspherical Energy Loss (DHEL). DHEL simplifies the problem by decoupling the target hyperspherical energy from the alignment of positive examples while preserving the same theoretical guarantees. Going one step further, we show the same results hold for another relevant CL family, namely kernel contrastive learning (KCL), with the additional advantage of the expected loss being independent of batch size, thus identifying the minimisers in the non-asymptotic regime. Empirical results demonstrate improved downstream performance and robustness across combinations of different batch sizes and hyperparameters and reduced dimensionality collapse, on several computer vision datasets.

Monotonic Linear Interpolation (MLI) refers to the peculiar phenomenon that the error between the initial and converged model monotonically decreases along the linear interpolation, i.e., $(1-\alpha)\boldsymbol{\theta}_0 + \alpha \boldsymbol{\theta}_F$. Previous works focus on paired initial and converged points, relating MLI to the smoothness of the optimization trajectory. In this paper, we find a shocking fact that the error curves still exhibit a monotonic decrease when $\boldsymbol{\theta}_0$ is replaced with noise or even zero values, implying that the decreasing curve may be primarily related to the property of the converged model rather than the optimization trajectory. We further explore the relationship between $\alpha\boldsymbol{\theta}_F$ and $\boldsymbol{\theta}_F$ and propose scale invariance properties in various cases, including Generalized Scale Invariance (GSI), Rectified Scale Invariance (RSI), and Normalized Scale Invariance (NSI). From an inverse perspective, the MLI formula is essentially an equation that adds varying levels of noise (i.e., $(1-\alpha)\boldsymbol{\epsilon}$) to a nearly scale-invariant network (i.e., $\alpha \boldsymbol{\theta}_F$), resulting in a monotonically increasing error as the noise level rises. MLI is a special case where $\boldsymbol{\epsilon}$ is equal to $\boldsymbol{\theta}_0$.

Recent advances in knowledge graph embedding (KGE) rely on Euclidean/hyperbolic orthogonal relation transformations to model intrinsic logical patterns and topological structures. However, existing approaches are confined to rigid relational orthogonalization with restricted dimension and homogeneous geometry, leading to deficient modeling capability. In this work, we move beyond these approaches in terms of both dimension and geometry by introducing a powerful framework named GoldE, which features a universal orthogonal parameterization based on a generalized form of Householder reflection. Such parameterization can naturally achieve dimensional extension and geometric unification with theoretical guarantees, enabling our framework to simultaneously capture crucial logical patterns and inherent topological heterogeneity of knowledge graphs. Empirically, GoldE achieves state-of-the-art performance on three standard benchmarks. Codes are available at https://github.com/xxrep/GoldE.

Optimal transport (OT) and the related Wasserstein metric ($W$) are powerful and ubiquitous tools for comparing distributions. However, computing pairwise Wasserstein distances rapidly becomes intractable as cohort size grows. An attractive alternative would be to find an embedding space in which pairwise Euclidean distances map to OT distances, akin to standard multidimensional scaling (MDS). We present Wasserstein Wormhole, a transformer-based autoencoder that embeds empirical distributions into a latent space wherein Euclidean distances approximate OT distances. Extending MDS theory, we show that our objective function implies a bound on the error incurred when embedding non-Euclidean distances. Empirically, distances between Wormhole embeddings closely match Wasserstein distances, enabling linear time computation of OT distances. Along with an encoder that maps distributions to embeddings, Wasserstein Wormhole includes a decoder that maps embeddings back to distributions, allowing for operations in the embedding space to generalize to OT spaces, such as Wasserstein barycenter estimation and OT interpolation. By lending scalability and interpretability to OT approaches, Wasserstein Wormhole unlocks new avenues for data analysis in the fields of computational geometry and single-cell biology.

Reinforcement Learning from Human Feedback (RLHF) is key to aligning Large Language Models (LLMs), typically paired with the Proximal Policy Optimization (PPO) algorithm. While PPO is a powerful method designed for general reinforcement learning tasks, it is overly sophisticated for LLMs, leading to laborious hyper-parameter tuning and significant computation burdens. To make RLHF efficient, we present ReMax, which leverages 3 properties of RLHF: fast simulation, deterministic transitions, and trajectory-level rewards. These properties are not exploited in PPO, making it less suitable for RLHF. Building on the renowned REINFORCE algorithm, ReMax does not require training an additional value model as in PPO and is further enhanced with a new variance reduction technique. ReMax offers several benefits over PPO: it is simpler to implement, eliminates more than 4 hyper-parameters in PPO, reduces GPU memory usage, and shortens training time. ReMax can save about 46% GPU memory than PPO when training a 7B model and enables training on A800-80GB GPUs without the memory-saving offloading technique needed by PPO. Applying ReMax to a Mistral-7B model resulted in a 94.78% win rate on the AlpacaEval leaderboard and a 7.739 score on MT-bench, setting a new SOTA for open-source 7B models. These results show the effectiveness of ReMax while addressing the limitations of PPO in LLMs.

In recent years, trust region on-policy reinforcement learning has achieved impressive results in addressing complex control tasks and gaming scenarios. However, contemporary state-of-the-art algorithms within this category primarily emphasize improvement in expected performance, lacking the ability to control over the worst-case performance outcomes. To address this limitation, we introduce a novel objective function, optimizing which leads to guaranteed monotonic improvement in the lower probability bound of performance with high confidence. Building upon this groundbreaking theoretical advancement, we further introduce a practical solution called Absolute Policy Optimization (APO). Our experiments demonstrate the effectiveness of our approach across challenging continuous control benchmark tasks and extend its applicability to mastering Atari games. Our findings reveal that APO as well as its efficient variation Proximal Absolute Policy Optimization (PAPO) significantly outperforms state-of-the-art policy gradient algorithms, resulting in substantial improvements in worst-case performance, as well as expected performance.

Reinforcement learning (RL) problems where the learner attempts to infer an unobserved reward from some feedback variables have been studied in several recent papers. The setting of Interaction-Grounded Learning (IGL) is an example of such feedback-based reinforcement learning tasks where the learner optimizes the return by inferring latent binary rewards from the interaction with the environment. In the IGL setting, a relevant assumption used in the RL literature is that the feedback variable $Y$ is conditionally independent of the context-action $(X,A)$ given the latent reward $R$. In this work, we propose *Variational Information-based IGL (VI-IGL)* as an information-theoretic method to enforce the conditional independence assumption in the IGL-based RL problem. The VI-IGL framework learns a reward decoder using an information-based objective based on the conditional mutual information (MI) between the context-action $(X,A)$ and the feedback variable $Y$ observed from the environment. To estimate and optimize the information-based terms for the continuous random variables in the RL problem, VI-IGL leverages the variational representation of mutual information and results in a min-max optimization problem. Theoretical analysis shows that the optimization problem can be sample-efficiently solved. Furthermore, we extend the VI-IGL framework to general $f$-Information measures in the information theory literature, leading to the generalized $f$-VI-IGL framework to address the RL problem under the IGL condition. Finally, the empirical results on several reinforcement learning settings indicate an improved performance in comparison to the previous IGL-based RL algorithm.

The combination of self-play and planning has achieved great successes in sequential games, for instance in Chess and Go. However, adapting algorithms such as AlphaZero to simultaneous games poses a new challenge. In these games, missing information about concurrent actions of other agents is a limiting factor as they may select different Nash equilibria or do not play optimally at all. Thus, it is vital to model the behavior of the other agents when interacting with them in simultaneous games. To this end, we propose Albatross: AlphaZero for Learning Bounded-rational Agents and Temperature-based Response Optimization using Simulated Self-play. Albatross learns to play the novel equilibrium concept of a Smooth Best Response Logit Equilibrium (SBRLE), which enables cooperation and competition with agents of any playing strength. We perform an extensive evaluation of Albatross on a set of cooperative and competitive simultaneous perfect-information games. In contrast to AlphaZero, Albatross is able to exploit weak agents in the competitive game of Battlesnake. Additionally, it yields an improvement of 37.6% compared to previous state of the art in the cooperative Overcooked benchmark.

Large monolithic generative models trained on massive amounts of data have become an increasingly dominant approach in AI research. In this paper, we argue that we should instead construct large generative systems by composing smaller generative models together. We show how such a compositional generative approach enables us to learn distributions in a more data-efficient manner, enabling generalization to parts of the data distribution unseen at training time. We further show how this enables us to program and construct new generative models for tasks completely unseen at training. Finally, we show that in many cases, we can discover separate compositional components from data.

We study the problem of efficiently computing the derivative of the fixed-point of a parametric nondifferentiable contraction map. This problem has wide applications in machine learning, including hyperparameter optimization, meta-learning and data poisoning attacks. We analyze two popular approaches: iterative differentiation (ITD) and approximate implicit differentiation (AID). A key challenge behind the nonsmooth setting is that the chain rule does not hold anymore. We build upon the work by Bolte et al. (2022), who prove linear convergence of nonsmooth ITD under a piecewise Lipschitz smooth assumption. In the deterministic case, we provide a linear rate for AID and an improved linear rate for ITD which closely match the ones for the smooth setting. We further introduce NSID, a new stochastic method to compute the implicit derivative when the contraction map is defined as the composition of an outer map and an inner map which is accessible only through a stochastic unbiased estimator. We establish rates for the convergence of NSID, encompassing the best available rates in the smooth setting. We also present illustrative experiments confirming our analysis.

Spiking neural networks (SNNs), inspired by the spiking behavior of biological neurons, provide a unique pathway for capturing the intricacies of temporal data. However, applying SNNs to time-series forecasting is challenging due to difficulties in effective temporal alignment, complexities in encoding processes, and the absence of standardized guidelines for model selection. In this paper, we propose a framework for SNNs in time-series forecasting tasks, leveraging the efficiency of spiking neurons in processing temporal information. Through a series of experiments, we demonstrate that our proposed SNN-based approaches achieve comparable or superior results to traditional time-series forecasting methods on diverse benchmarks with much less energy consumption. Furthermore, we conduct detailed analysis experiments to assess the SNN's capacity to capture temporal dependencies within time-series data, offering valuable insights into its nuanced strengths and effectiveness in modeling the intricate dynamics of temporal data. Our study contributes to the expanding field of SNNs and offers a promising alternative for time-series forecasting tasks, presenting a pathway for the development of more biologically inspired and temporally aware forecasting models. Our code is available at https://github.com/microsoft/SeqSNN.

Graph Attention Networks (GATs) are designed to provide flexible neighborhood aggregation that assigns weights to neighbors according to their importance. In practice, however, GATs are often unable to switch off task-irrelevant neighborhood aggregation, as we show experimentally and analytically. To address this challenge, we propose GATE, a GAT extension that holds three major advantages: i) It alleviates over-smoothing by addressing its root cause of unnecessary neighborhood aggregation. ii) Similarly to perceptrons, it benefits from higher depth as it can still utilize additional layers for (non-)linear feature transformations in case of (nearly) switched-off neighborhood aggregation. iii) By down-weighting connections to unrelated neighbors, it often outperforms GATs on real-world heterophilic datasets. To further validate our claims, we construct a synthetic test bed to analyze a model's ability to utilize the appropriate amount of neighborhood aggregation, which could be of independent interest.

Semi-supervised learning has made remarkable strides by effectively utilizing a limited amount of labeled data while capitalizing on the abundant information present in unlabeled data. However, current algorithms often prioritize aligning image predictions with specific classes generated through self-training techniques, thereby neglecting the inherent relationships that exist within these classes. In this paper, we present a new approach called OTMatch, which leverages semantic relationships among classes by employing an optimal transport loss function to match distributions. We conduct experiments on many standard vision and language datasets. The empirical results show improvements in our method above baseline, this demonstrates the effectiveness and superiority of our approach in harnessing semantic relationships to enhance learning performance in a semi-supervised setting.

Continuous normalizing flows (CNFs) learn an ordinary differential equation to transform prior samples into data. Flow matching (FM) has recently emerged as a simulation-free approach for training CNFs by regressing a velocity model towards the conditional velocity field. However, on constrained domains, the learned velocity model may lead to undesirable flows that result in highly unnatural samples, e.g., oversaturated images, due to both flow matching error and simulation error. To address this, we add a boundary constraint term to CNFs, which leads to reflected CNFs that keep trajectories within the constrained domains. We propose reflected flow matching (RFM) to train the velocity model in reflected CNFs by matching the conditional velocity fields in a simulation-free manner, similar to the vanilla FM. Moreover, the analytical form of conditional velocity fields in RFM avoids potentially biased approximations, making it superior to existing score-based generative models on constrained domains. We demonstrate that RFM achieves comparable or better results on standard image benchmarks and produces high-quality class-conditioned samples under high guidance weight.

In dense retrieval, deep encoders provide embeddings for both inputs and targets, and the softmax function is used to parameterize a distribution over a large number of candidate targets (e.g., textual passages for information retrieval). Significant challenges arise in training such encoders in the increasingly prevalent scenario of (1) a large number of targets, (2) a computationally expensive target encoder model, (3) cached target embeddings that are out-of-date due to ongoing training of target encoder parameters. This paper presents a simple and highly scalable response to these challenges by training a small parametric _corrector network_ that adjusts stale cached target embeddings, enabling an accurate softmax approximation and thereby sampling of up-to-date high scoring "hard negatives." We theoretically investigate the generalization properties of our proposed target corrector, relating the complexity of the network, staleness of cached representations, and the amount of training data. We present experimental results on large benchmark dense retrieval datasets as well as on QA with retrieval augmented language models. Our approach matches state-of-the-art results even when no target embedding updates are made during training beyond an initial cache from the unsupervised pre-trained model, providing a 4-80x reduction in re-embedding computational cost.