ICML 2024 Papers

Establishing causal relationships between actions and outcomes is fundamental for accountable multi-agent decision-making. However, interpreting and quantifying agents' contributions to such relationships pose significant challenges. These challenges are particularly prominent in the context of multi-agent sequential decision-making, where the causal effect of an agent's action on the outcome depends on how other agents respond to that action. In this paper, our objective is to present a systematic approach for attributing the causal effects of agents' actions to the influence they exert on other agents. Focusing on multi-agent Markov decision processes, we introduce agent-specific effects (ASE), a novel causal quantity that measures the effect of an agent's action on the outcome that propagates through other agents. We then turn to the counterfactual counterpart of ASE (cf-ASE), provide a sufficient set of conditions for identifying cf-ASE, and propose a practical sampling-based algorithm for estimating it. Finally, we experimentally evaluate the utility of cf-ASE through a simulation-based testbed, which includes a sepsis management environment.

Despite the rich line of research works on out-of-distribution (OOD) detection on images, the literature on OOD detection for interdependent data, e.g., graphs, is still relatively limited. To fill this gap, we introduce TopoOOD as a principled approach that accommodates graph topology and neighborhood context for detecting OOD node instances on graphs. Meanwhile, we enrich the experiment settings by splitting in-distribution (ID) and OOD data based on distinct topological distributions, which presents new benchmarks for a more comprehensive analysis of graph-based OOD detection. The latter is designed to thoroughly assess the performance of these discriminators under distribution shifts involving structural information, providing a rigorous evaluation of methods in the emerging area of OOD detection on graphs. Our experimental results show the competitiveness of the proposed model across multiple datasets, as evidenced by up to a 15% increase in the AUROC and a 50% decrease in the FPR compared to existing state-of-the-art methods.

Diffusion models have exhibited remarkable advancements in generating high-quality data. However, a critical drawback is their computationally intensive inference process, which requires a large number of timesteps to generate a single sample. Existing methods address this challenge by decoupling the forward and reverse processes, and they rely on handcrafted rules for sampling acceleration, leading to the risk of discarding important steps. In this paper, we propose an Efficient Denoising Diffusion method via Probabilistic Masking (EDDPM) that can identify and skip the redundant steps during training. To determine whether a timestep should be skipped or not, we employ probabilistic reparameterization to continualize the binary determination mask. The mask distribution parameters are learned jointly with model weights. By incorporating a real-time sparse constraint, our method can effectively identify and eliminate unnecessary steps during the training iterations, thereby improving inference efficiency. Notably, as the model becomes fully trained, the random masks converge to a sparse and deterministic one, retaining only a small number of essential steps. Empirical results demonstrate the superiority of our proposed EDDPM over the state-of-the-art sampling acceleration methods across various domains. EDDPM can generate high-quality samples with only 20% of the steps for time series imputation and achieve 4.89 FID with 5 steps for CIFAR-10. Moreover, when starting from a pretrained model, our method efficiently identifies the most informative timesteps within a single epoch, which demonstrates the potential of EDDPM to be a practical tool to explore large diffusion models with limited resources.

To solve safety-critical decision-making problems, Inverse Constrained Reinforcement Learning (ICRL) infers constraints from expert demonstrations and seeks to imitate expert preference by utilizing these constraints. While prior ICRL research commonly overlooks the discrepancy between the training and deploying environments, we demonstrate that such a discrepancy can significantly compromise the reliability of the inferred constraints and thus induce unsafe movements. Motivated by this finding, we propose the Robust Constraint Inference (RCI) problem and an Adaptively Robust ICRL (AR-ICRL) algorithm to solve RCI efficiently. Specifically, we model the impact of misspecified dynamics with an opponent policy and learn a robust policy to facilitate safe control in a Markov Game. Subsequently, we adjust our constraint model to align the learned policies to expert demonstrations, accommodating both soft and hard optimality in our behavioral models. Empirical results demonstrate the significance of robust constraints and the effectiveness of the proposed AR-ICRL algorithm under continuous and discrete domains. The code is available at https://github.com/Jasonxu1225/AR-ICRL.

Catastrophic forgetting emerges as a critical challenge when fine-tuning multi-modal large language models (MLLMs), where improving performance on unseen tasks often leads to a significant performance drop on the original tasks. This paper presents a comprehensive analysis of catastrophic forgetting in MLLMs and introduces a post-training adjustment method called Model Tailor. Our method primarily preserves the pre-trained parameters while replacing a small number ($\leq$ 10%) of fine-tuned parameters, maintaining $\sim$ 99% effectiveness on original tasks versus pre-training, and achieving $\sim$ 97% on new tasks compared to standard fine-tuning. Specifically, we derive a sparse mask to identify the model patch, based on a fusion strategy that integrates salience and sensitivity analysis. Subsequently, a compensation mechanism is introduced to decorate the patch, enhancing the model's performance on both target and original tasks. Additionally, our method is adaptable to multi-task scenarios. Through extensive experiments on InstructBLIP and LLaVA-1.5 in both image captioning and visual question answering tasks, our approach demonstrates significant task adaptability while preserving inherent pre-trained capabilities.

The recent development on large multimodal models (LMMs), especially GPT-4V(ision) and Gemini, has been quickly expanding the capability boundaries of multimodal models beyond traditional tasks like image captioning and visual question answering. In this work, we explore the potential of LMMs like GPT-4V as a generalist web agent that can follow natural language instructions to complete tasks on any given website. We propose SEEACT, a generalist web agent that harnesses the power of LMMs for integrated visual understanding and acting on the web. We evaluate on the recent MIND2WEB benchmark. In addition to standard offline evaluation on cached websites, we enable a new online evaluation setting by developing a tool that allows running web agents on live websites. We show that GPT-4V presents a great potential for web agents---it can successfully complete 51.1% of the tasks on live websites if we manually ground its textual plans into actions on the websites. This substantially outperforms text-only LLMs like GPT-4 or smaller models (FLAN-T5 and BLIP-2) specifically fine-tuned for web agents. However, grounding still remains a major challenge. Existing LMM grounding strategies like set-of-mark prompting turns out to be not effective for web agents, and the best grounding strategy we develop in this paper leverages both the HTML structure and visuals. Yet, there is still a substantial gap with oracle grounding, leaving ample room for further improvement. All code, data, and evaluation tools are available at https://github.com/OSU-NLP-Group/SeeAct.

In offline reinforcement learning (RL), the performance of the learned policy highly depends on the quality of offline datasets. However, the offline dataset contains very limited optimal trajectories in many cases. This poses a challenge for offline RL algorithms, as agents must acquire the ability to transit to high-reward regions. To address this issue, we introduce Diffusionbased Trajectory Stitching (DiffStitch), a novel diffusion-based data augmentation pipeline that systematically generates stitching transitions between trajectories. DiffStitch effectively connects low-reward trajectories with high-reward trajectories, forming globally optimal trajectories and thereby mitigating the challenges faced by offline RL algorithms in learning trajectory stitching. Empirical experiments conducted on D4RL datasets demonstrate the effectiveness of our pipeline across RL methodologies. Notably, DiffStitch demonstrates substantial enhancements in the performance of one-step methods(IQL), imitation learning methods(TD3+BC) and trajectory optimization methods(DT). Our code is publicly available at https://github.com/guangheli12/DiffStitch

The effectiveness of neural processes (NPs) in modelling posterior prediction maps---the mapping from data to posterior predictive distributions---has significantly improved since their inception. This improvement can be attributed to two principal factors: (1) advancements in the architecture of permutation invariant set functions, which are intrinsic to all NPs; and (2) leveraging symmetries present in the true posterior predictive map, which are problem dependent. Transformers are a notable development in permutation invariant set functions, and their utility within NPs has been demonstrated through the family of models we refer to as TNPs. Despite significant interest in TNPs, little attention has been given to incorporating symmetries. Notably, the posterior prediction maps for data that are stationary---a common assumption in spatio-temporal modelling---exhibit translation equivariance. In this paper, we introduce of a new family of translation equivariant TNPs that incorporate *translation equivariance*. Through an extensive range of experiments on synthetic and real-world spatio-temporal data, we demonstrate the effectiveness of TE-TNPs relative to their non-translation-equivariant counterparts and other NP baselines.

We consider sequential maximization of performance metrics that are general functions of a confusion matrix of a classifier (such as precision, F-measure, or G-mean). Such metrics are, in general, non-decomposable over individual instances, making their optimization very challenging. While they have been extensively studied under different frameworks in the batch setting, their analysis in the online learning regime is very limited, with only a few distinguished exceptions. In this paper, we introduce and analyze a general online algorithm that can be used in a straightforward way with a variety of complex performance metrics in binary, multi-class, and multi-label classification problems. The algorithm's update and prediction rules are appealingly simple and computationally efficient without the need to store any past data. We show the algorithm attains $\mathcal{O}(\frac{\ln n}{n})$ regret for concave and smooth metrics and verify the efficiency of the proposed algorithm in empirical studies.

Vision-language models (VLMs) have emerged as formidable tools, showing their strong capability in handling various open-vocabulary tasks in image recognition, text-driven visual content generation, and visual chatbots, to name a few. In recent years, considerable efforts and resources have been devoted to adaptation methods for improving downstream performance of VLMs, particularly on parameter-efficient fine-tuning methods like prompt learning. However, a crucial aspect that has been largely overlooked is the confidence calibration problem in fine-tuned VLMs, which could greatly reduce reliability when deploying such models in the real world. This paper bridges the gap by systematically investigating the confidence calibration problem in the context of prompt learning and reveals that existing calibration methods are insufficient to address the problem, especially in the open-vocabulary setting. To solve the problem, we present a simple and effective approach called Distance-Aware Calibration (DAC), which is based on scaling the temperature using as guidance the distance between predicted text labels and base classes. The experiments with 7 distinct prompt learning methods applied across 11 diverse downstream datasets demonstrate the effectiveness of DAC, which achieves high efficacy without sacrificing the inference speed.

To ensure that text generated by large language models (LLMs) is in an expected format, constrained decoding methods propose to enforce strict formal language constraints during generation. However, as we show in this work, not only do such methods often incur performance overhead during generation, but many of them also significantly impair task accuracy, if they do not correctly align the underlying LLM sub-word vocabularies with external constraints. To address this, we present a novel decoding algorithm, DOMINO, that can enforce constraints in a fully subword-aligned fashion, while leveraging pre-computation and speculative decoding to achieve virtually no overhead and in some cases even almost 2$\times$ speedup over unconstrained decoding -- thereby outperforming existing approaches by a wide margin. We release DOMINO as open source at https://github.com/eth-sri/domino.

Dataset distillation aims to synthesize a small number of images per class (IPC) from a large dataset to approximate full dataset training with minimal performance loss. While effective in very small IPC ranges, many distillation methods become less effective, even underperforming random sample selection, as IPC increases. Our examination of state-of-the-art trajectory-matching based distillation methods across various IPC scales reveals that these methods struggle to incorporate the complex, rare features of harder samples into the synthetic dataset even with the increased IPC, resulting in a persistent coverage gap between easy and hard test samples. Motivated by such observations, we introduce SelMatch, a novel distillation method that effectively scales with IPC. SelMatch uses selection-based initialization and partial updates through trajectory matching to manage the synthetic dataset's desired difficulty level tailored to IPC scales. When tested on CIFAR-10/100 and TinyImageNet, SelMatch consistently outperforms leading selection-only and distillation-only methods across subset ratios from 5% to 30%.

Large language models (LLMs) present a promising pathway for advancing the domain of formal theorem proving. In this paper, we aim to improve the performance of LLMs in formal theorem proving by thoroughly examining the structure and organization of demonstrative in-context examples. We introduce a subgoal-based demonstration learning framework, specifically designed to enhance the efficiency of proof search in LLMs. First, drawing upon the insights of subgoal learning from reinforcement learning and robotics, we propose the construction of distinct subgoals for each demonstration example and refine these subgoals in accordance with the pertinent theories of subgoal learning. Second, we build upon recent advances in diffusion models to predict the optimal organization, simultaneously addressing two intricate issues that persist within the domain of demonstration organization: subset selection and order determination. Our integration of subgoal-based learning has notably increased proof accuracy from 38.9% to 44.1% on the miniF2F benchmark. Furthermore, the adoption of diffusion models for demonstration organization can lead to an additional enhancement in accuracy to 45.5%, or a $5\times$ improvement in sampling efficiency compared to previously established methods.

Uncertainty estimation is crucial for deep learning models to detect out-of-distribution (OOD) inputs. However, the naive deep learning classifiers produce uncalibrated uncertainty for OOD data. Improving the uncertainty estimation typically requires external data for OOD-aware training or considerable costs to build an ensemble. In this work, we improve on uncertainty estimation without extra OOD data or additional inference costs using an alternative *Split-Ensemble* method. Specifically, we propose a novel *subtask-splitting* ensemble training objective where a task is split into several complementary subtasks based on feature similarity. Each subtask considers part of the data as in distribution while all the rest as OOD data. Diverse submodels can therefore be trained on each subtask with OOD-aware objectives, learning generalizable uncertainty estimation. To avoid overheads, we enable low-level feature sharing among submodels, building a tree-like Split-Ensemble architecture via iterative splitting and pruning. Empirical study shows Split-Ensemble, without additional computational cost, improves accuracy over a single model by 0.8%, 1.8%, and 25.5% on CIFAR-10, CIFAR-100, and Tiny-ImageNet, respectively. OOD detection for the same backbone and in-distribution datasets surpasses a single model baseline by 2.2%, 8.1%, and 29.6% in mean AUROC, respectively.

Class imbalance is prevalent in real-world node classification tasks and poses great challenges for graph learning models. Most existing studies are rooted in a class-rebalancing (CR) perspective and address class imbalance with class-wise reweighting or resampling. In this work, we approach the root cause of class-imbalance bias from an topological paradigm. Specifically, we theoretically reveal two **fundamental phenomena in the graph topology** that greatly exacerbate the predictive bias stemming from class imbalance. On this basis, we devise a lightweight topological augmentation framework BAT to mitigate the class-imbalance bias without class rebalancing. Being orthogonal to CR, BAT can function as an **efficient plug-and-play module** that can be seamlessly combined with and significantly boost existing CR techniques. Systematic experiments on real-world imbalanced graph learning tasks show that BAT can deliver up to 46.27% performance gain and up to 72.74% bias reduction over existing techniques. Code, examples, and documentations are available at https://github.com/ZhiningLiu1998/BAT.

We study the problem of multi-agent reinforcement learning (MARL) with adaptivity constraints --- a new problem motivated by real-world applications where deployments of new policies are costly and the number of policy updates must be minimized. For two-player zero-sum Markov Games, we design a (policy) elimination based algorithm that achieves a regret of $\widetilde{O}(\sqrt{H^3 S^2 ABK})$, while the batch complexity is only $O(H+\log\log K)$. In the above, $S$ denotes the number of states, $A,B$ are the number of actions for the two players respectively, $H$ is the horizon and $K$ is the number of episodes. Furthermore, we prove a batch complexity lower bound $\Omega(\frac{H}{\log_{A}K}+\log\log K)$ for all algorithms with $\widetilde{O}(\sqrt{K})$ regret bound, which matches our upper bound up to logarithmic factors. As a byproduct, our techniques naturally extend to learning bandit games and reward-free MARL within near optimal batch complexity. To the best of our knowledge, these are the first line of results towards understanding MARL with low adaptivity.

Most variance reduction methods require multiple times of full gradient computation, which is time-consuming and hence a bottleneck in application to distributed optimization. We present a single-loop variance-reduced gradient estimator named SILVER (SIngle-Loop VariancE-Reduction) for the finite-sum non-convex optimization, which does not require multiple full gradients but nevertheless achieves the optimal gradient complexity. Notably, unlike existing methods, SILVER provably reaches second-order optimality, with exponential convergence in the Polyak-Łojasiewicz (PL) region, and achieves further speedup depending on the data heterogeneity. Owing to these advantages, SILVER serves as a new base method to design communication-efficient federated learning algorithms: we combine SILVER with local updates which gives the best communication rounds and number of communicated gradients across all range of Hessian heterogeneity, and, at the same time, guarantees second-order optimality and exponential convergence in the PL region.

In this paper, we investigate the empirical counterpart of Group Distributionally Robust Optimization (GDRO), which aims to minimize the maximal empirical risk across $m$ distinct groups. We formulate empirical GDRO as a *two-level* finite-sum convex-concave minimax optimization problem and develop an algorithm called ALEG to benefit from its special structure. ALEG is a double-looped stochastic primal-dual algorithm that incorporates variance reduction techniques into a modified mirror prox routine. To exploit the two-level finite-sum structure, we propose a simple group sampling strategy to construct the stochastic gradient with a smaller Lipschitz constant and then perform variance reduction for all groups. Theoretical analysis shows that ALEG achieves $\varepsilon$-accuracy within a computation complexity of $\mathcal{O}\left(\frac{m\sqrt{\bar{n}\ln{m}}}{\varepsilon}\right)$, where $\bar n$ is the average number of samples among $m$ groups. Notably, our approach outperforms the state-of-the-art method by a factor of $\sqrt{m}$. Based on ALEG, we further develop a two-stage optimization algorithm called ALEM to deal with the empirical Minimax Excess Risk Optimization (MERO) problem. The computation complexity of ALEM nearly matches that of ALEG, surpassing the rates of existing methods.

This paper presents *Mechanistic Neural Networks*, a neural network design for machine learning applications in the sciences. It incorporates a new *Mechanistic Block* in standard architectures to explicitly learn governing differential equations as representations, revealing the underlying dynamics of data and enhancing interpretability and efficiency in data modeling. Central to our approach is a novel *Relaxed Linear Programming Solver* (NeuRLP) inspired by a technique that reduces solving linear ODEs to solving linear programs. This integrates well with neural networks and surpasses the limitations of traditional ODE solvers enabling scalable GPU parallel processing. Overall, Mechanistic Neural Networks demonstrate their versatility for scientific machine learning applications, adeptly managing tasks from equation discovery to dynamic systems modeling. We prove their comprehensive capabilities in analyzing and interpreting complex scientific data across various applications, showing significant performance against specialized state-of-the-art methods. Source code is available at https://github.com/alpz/mech-nn.