ICLR 2025 论文列表

Deep neural networks based on state space models (SSMs) are attracting significant attention in sequence modeling since their computational cost is much smaller than that of Transformers. While the capabilities of SSMs have been demonstrated through experiments in various tasks, theoretical understanding of SSMs is still limited. In particular, most theoretical studies discuss the capabilities of SSM layers without nonlinear layers, and there is a lack of discussion on their combination with nonlinear layers. In this paper, we explore the capabilities of SSMs combined with fully connected neural networks, and show that they are comparable to Transformers in extracting the essential tokens depending on the input. As concrete examples, we consider two synthetic tasks, which are challenging for a single SSM layer, and demonstrate that SSMs combined with nonlinear layers can efficiently solve these tasks. Furthermore, we study the nonparametric regression task, and prove that the ability of SSMs is equivalent to that of Transformers in estimating functions belonging to a certain class.

Artificially intelligent agents are increasingly being integrated into human decision-making: from large language model (LLM) assistants to autonomous vehicles. These systems often optimize their individual objective, leading to conflicts, particularly in general-sum games where naive reinforcement learning agents empirically converge to Pareto-suboptimal Nash equilibria. To address this issue, opponent shaping has emerged as a paradigm for finding socially beneficial equilibria in general-sum games. In this work, we introduce Advantage Alignment, a family of algorithms derived from first principles that perform opponent shaping efficiently and intuitively. We achieve this by aligning the advantages of interacting agents, increasing the probability of mutually beneficial actions when their interaction has been positive. We prove that existing opponent shaping methods implicitly perform Advantage Alignment. Compared to these methods, Advantage Alignment simplifies the mathematical formulation of opponent shaping, reduces the computational burden and extends to continuous action domains. We demonstrate the effectiveness of our algorithms across a range of social dilemmas, achieving state-of-the-art cooperation and robustness against exploitation.

Reward models are critical in techniques like Reinforcement Learning from Human Feedback (RLHF) and Inference Scaling Laws, where they guide language model alignment and select optimal responses. Despite their importance, existing reward model benchmarks often evaluate models by asking them to distinguish between responses generated by models of varying power. However, this approach fails to assess reward models on subtle but critical content changes and variations in style, resulting in a low correlation with policy model performance. To this end, we introduce RM-Bench, a novel benchmark designed to evaluate reward models based on their sensitivity to subtle content differences and resistance to style biases. Extensive experiments demonstrate that RM-Bench strongly correlates with policy model performance, making it a reliable reference for selecting reward models to align language models effectively. We evaluate nearly 40 reward models on RM-Bench. Our results reveal that even state-of-the-art models achieve an average performance of only 46.6%, which falls short of random-level accuracy (50%) when faced with style bias interference. These findings highlight the significant room for improvement in current reward models.

Image tokenizers are crucial for visual generative models, \eg, diffusion models (DMs) and autoregressive (AR) models, as they construct the latent representation for modeling. Increasing token length is a common approach to improve image reconstruction quality. However, tokenizers with longer token lengths are not guaranteed to achieve better generation quality. There exists a trade-off between reconstruction and generation quality regarding token length. In this paper, we investigate the impact of token length on both image reconstruction and generation and provide a flexible solution to the tradeoff. We propose \textbf{ImageFolder}, a semantic tokenizer that provides spatially aligned image tokens that can be folded during autoregressive modeling to improve both efficiency and quality. To enhance the representative capability without increasing token length, we leverage dual-branch product quantization to capture different contexts of images. Specifically, semantic regularization is introduced in one branch to encourage compacted semantic information while another branch is designed to capture pixel-level details. Extensive experiments demonstrate the superior quality of image generation and shorter token length with ImageFolder tokenizer.

Users often interact with large language models through black-box inference APIs, both for closed- and open-weight models (e.g., Llama models are popularly accessed via Amazon Bedrock and Azure AI Studio). In order to cut costs or add functionality, API providers may quantize, watermark, or finetune the underlying model, changing the output distribution --- possibly without notifying users. We formalize detecting such distortions as Model Equality Testing, a two-sample testing problem, where the user collects samples from the API and a reference distribution and conducts a statistical test to see if the two distributions are the same. We find that tests based on the Maximum Mean Discrepancy between distributions are powerful for this task: a test built on a simple string kernel achieves a median of 77.4% power against a range of distortions, using an average of just 10 samples per prompt. We then apply this test to commercial inference APIs from Summer 2024 for four Llama models, finding that 11 out of 31 endpoints serve different distributions than reference weights released by Meta.

Topological deep learning (TDL) has emerged as a powerful tool for modeling higher-order interactions in relational data. However, phenomena such as oversquashing in topological message-passing remain understudied and lack theoretical analysis. We propose a unifying axiomatic framework that bridges graph and topological message-passing by viewing simplicial and cellular complexes and their message-passing schemes through the lens of relational structures. This approach extends graph-theoretic results and algorithms to higher-order structures, facilitating the analysis and mitigation of oversquashing in topological message-passing networks. Through theoretical analysis and empirical studies on simplicial networks, we demonstrate the potential of this framework to advance TDL.

In response to the call for agent-based solutions that leverage the ever-increasing capabilities of the deep models' ecosystem, we introduce a comprehensive solution for selecting appropriate models and subsequently planning a set of atomic actions to satisfy the end-users' instructions. Our system, Hive, operates over sets of models and, upon receiving natural language instructions, schedules and executes, explainable plans of atomic actions. These actions can involve one or more of the available models to achieve the overall task, while respecting end-users specific constraints. Hive is able to plan complex chains of actions while guaranteeing explainability, using an LLM-based formal logic backbone empowered by PDDL operations. We introduce the MuSE benchmark in order to offer a comprehensive evaluation of the multi-modal capabilities of agent systems. Our findings show that our framework redefines the state-of-the-art for task selection, outperforming other competing systems that plan operations across multiple models while offering transparency guarantees while fully adhering to user constraints.

With a growing interest in understanding neural network prediction strategies, Concept Activation Vectors (CAVs) have emerged as a popular tool for modeling human-understandable concepts in the latent space. Commonly, CAVs are computed by leveraging linear classifiers optimizing the *separability* of latent representations of samples with and without a given concept. However, in this paper we show that such a separability-oriented computation leads to solutions, which may diverge from the actual goal of precisely modeling the concept direction. This discrepancy can be attributed to the significant influence of distractor directions, i.e., signals unrelated to the concept, which are picked up by filters (i.e., weights) of linear models to optimize class-separability. To address this, we introduce *pattern-based CAVs*, solely focussing on concept signals, thereby providing more accurate concept directions. We evaluate various CAV methods in terms of their alignment with the true concept direction and their impact on CAV applications, including concept sensitivity testing and model correction for shortcut behavior caused by data artifacts. We demonstrate the benefits of pattern-based CAVs using the Pediatric Bone Age, ISIC2019, and FunnyBirds datasets with VGG, ResNet, ReXNet, EfficientNet, and Vision Transformer as model architectures.

Diverse behavior policies are valuable in domains requiring quick test-time adaptation or personalized human-robot interaction. Human demonstrations provide rich information regarding task objectives and factors that govern individual behavior variations, which can be used to characterize \textit{useful} diversity and learn diverse performant policies. However, we show that prior work that builds naive representations of demonstration heterogeneity fails in generating successful novel behaviors that generalize over behavior factors. We propose Guided Strategy Discovery (GSD), which introduces a novel diversity formulation based on a learned task-relevance measure that prioritizes behaviors exploring modeled latent factors. We empirically validate across three continuous control benchmarks for generalizing to in-distribution (interpolation) and out-of-distribution (extrapolation) factors that GSD outperforms baselines in novel behavior discovery by $\sim$21\%. Finally, we demonstrate that GSD can generalize striking behaviors for table tennis in a virtual testbed while leveraging human demonstrations collected in the real world. Code is available at https://github.com/CORE-Robotics-Lab/GSD.

Understanding the physical world is a fundamental challenge in embodied AI, critical for enabling agents to perform complex tasks and operate safely in real-world environments. While Vision-Language Models (VLMs) have shown great promise in reasoning and task planning for embodied agents, their ability to comprehend physical phenomena remains extremely limited. To close this gap, we introduce PhysBench, a comprehensive benchmark designed to evaluate VLMs' physical world understanding capability across a diverse set of tasks. PhysBench contains 10,002 entries of interleaved video-image-text data, categorized into four major domains: physical object properties, physical object relationships, physical scene understanding, and physics-based dynamics, further divided into 19 subclasses and 8 distinct capability dimensions. Our extensive experiments, conducted on 75 representative VLMs, reveal that while these models excel in common-sense reasoning, they struggle with understanding the physical world---likely due to the absence of physical knowledge in their training data and the lack of embedded physical priors. To tackle the shortfall, we introduce PhysAgent, a novel framework that combines the generalization strengths of VLMs with the specialized expertise of vision models, significantly enhancing VLMs' physical understanding across a variety of tasks, including an 18.4\% improvement on GPT-4o. Furthermore, our results demonstrate that enhancing VLMs' physical world understanding capabilities can help embodied agents such as MOKA. We believe that PhysBench and PhysAgent offer valuable insights and contribute to bridging the gap between VLMs and physical world understanding. [Project Page is here](https://physbench.github.io/)

Researchers and practitioners in natural language processing and computational linguistics frequently observe and analyze the real language usage in large-scale corpora. For that purpose, they often employ off-the-shelf pattern-matching tools, such as grep, and keyword-in-context concordancers, which is widely used in corpus linguistics for gathering examples. Nonetheless, these existing techniques rely on surface-level string matching, and thus they suffer from the major limitation of not being able to handle orthographic variations and paraphrasing---notable and common phenomena in any natural language. In addition, existing continuous approaches such as dense vector search tend to be overly coarse, often retrieving texts that are unrelated but share similar topics. Given these challenges, we propose a novel algorithm that achieves soft (or semantic) yet efficient pattern matching by relaxing a surface-level matching with word embeddings. Our algorithm is highly scalable with respect to the size of the corpus text utilizing inverted indexes. We have prepared an efficient implementation, and we provide an accessible web tool. Our experiments demonstrate that the proposed method (i) can execute searches on billion-scale corpora in less than a second, which is comparable in speed to surface-level string matching and dense vector search; (ii) can extract harmful instances that semantically match queries from a large set of English and Japanese Wikipedia articles; and (iii) can be effectively applied to corpus-linguistic analyses of Latin, a language with highly diverse inflections.

In this paper, we propose a framework for efficient Source-Free Domain Adaptation (SFDA) in the context of time-series, focusing on enhancing both parameter efficiency and data-sample utilization. Our approach introduces an improved paradigm for source-model preparation and target-side adaptation, aiming to enhance training efficiency during target adaptation. Specifically, we reparameterize the source model's weights in a Tucker-style decomposed manner, factorizing the model into a compact form during the source model preparation phase. During target-side adaptation, only a subset of these decomposed factors is fine-tuned, leading to significant improvements in training efficiency. We demonstrate using PAC Bayesian analysis that this selective fine-tuning strategy implicitly regularizes the adaptation process by constraining the model's learning capacity. Furthermore, this re-parameterization reduces the overall model size and enhances inference efficiency, making the approach particularly well suited for resource-constrained devices. Additionally, we demonstrate that our framework is compatible with various SFDA methods and achieves significant computational efficiency, reducing the number of fine-tuned parameters and inference overhead in terms of MACs by over 90\% while maintaining model performance.

We present unexpected findings from a large-scale benchmark study evaluating Conditional Average Treatment Effect (CATE) estimation algorithms. By running 16 modern CATE models across 43,200 datasets, we find that: (a) 62\% of CATE estimates have a higher Mean Squared Error (MSE) than a trivial zero-effect predictor, rendering them ineffective; (b) in datasets with at least one useful CATE estimate, 80\% still have higher MSE than a constant-effect model; and (c) Orthogonality-based models outperform other models only 30\% of the time, despite widespread optimism about their performance. These findings expose significant limitations in current CATE models and suggest ample opportunities for further research. Our findings stem from a novel application of \textit{observational sampling}, originally developed to evaluate Average Treatment Effect (ATE) estimates from observational methods with experiment data. To adapt observational sampling for CATE evaluation, we introduce a statistical parameter, $Q$, equal to MSE minus a constant and preserves the ranking of models by their MSE. We then derive a family of sample statistics, collectively called $\hat{Q}$, that can be computed from real-world data. We prove that $\hat{Q}$ is a consistent estimator of $Q$ under mild technical conditions. When used in observational sampling, $\hat{Q}$ is unbiased and asymptotically selects the model with the smallest MSE. To ensure the benchmark reflects real-world heterogeneity, we handpick datasets where outcomes come from field rather than simulation. By combining the new observational sampling method, new statistics, and real-world datasets, the benchmark provides a unique perspective on CATE estimator performance and uncover gaps in capturing real-world heterogeneity.

Deep heteroscedastic regression models the mean and covariance of the target distribution through neural networks. The challenge arises from heteroscedasticity, which implies that the covariance is sample dependent and is often unknown. Consequently, recent methods learn the covariance through unsupervised frameworks, which unfortunately yield a trade-off between computational complexity and accuracy. While this trade-off could be alleviated through supervision, obtaining labels for the covariance is non-trivial. Here, we study self-supervised covariance estimation in deep heteroscedastic regression. We address two questions: (1) How should we supervise the covariance assuming ground truth is available? (2) How can we obtain pseudo labels in the absence of the ground-truth? We address (1) by analysing two popular measures: the KL Divergence and the 2-Wasserstein distance. Subsequently, we derive an upper bound on the 2-Wasserstein distance between normal distributions with non-commutative covariances that is stable to optimize. We address (2) through a simple neighborhood based heuristic algorithm which results in surprisingly effective pseudo labels for the covariance. Our experiments over a wide range of synthetic and real datasets demonstrate that the proposed 2-Wasserstein bound coupled with pseudo label annotations results in a computationally cheaper yet accurate deep heteroscedastic regression.

We provide a general framework for learning diffusion bridges that transport prior to target distributions. It includes existing diffusion models for generative modeling, but also underdamped versions with degenerate diffusion matrices, where the noise only acts in certain dimensions. Extending previous findings, our framework allows to rigorously show that score-matching in the underdamped case is indeed equivalent to maximizing a lower bound on the likelihood. Motivated by superior convergence properties and compatibility with sophisticated numerical integration schemes of underdamped stochastic processes, we propose *underdamped diffusion bridges*, where a general density evolution is learned rather than prescribed by a fixed noising process. We apply our method to the challenging task of sampling from unnormalized densities without access to samples from the target distribution. Across a diverse range of sampling problems, our approach demonstrates state-of-the-art performance, notably outperforming alternative methods, while requiring significantly fewer discretization steps and almost no hyperparameter tuning.

Large language models (LLMs) may memorize sensitive or copyrighted content, raising privacy and legal concerns. Due to the high cost of retraining from scratch, researchers attempt to employ machine unlearning to remove specific content from LLMs while preserving the overall performance. In this paper, we discuss several issues in machine unlearning for LLMs and provide our insights on possible approaches. To address the issue of inadequate evaluation of model outputs after unlearning, we introduce three additional metrics to evaluate token diversity, sentence semantics, and factual correctness. We then categorize unlearning methods into untargeted and targeted, and discuss their issues respectively. Specifically, the behavior that untargeted unlearning attempts to approximate is unpredictable and may involve hallucinations, and existing regularization is insufficient for targeted unlearning. To alleviate these issues, we propose using the objective of maximizing entropy (ME) for untargeted unlearning and incorporate answer preservation (AP) loss as regularization for targeted unlearning. Experimental results across three scenarios, i.e., fictitious unlearning, continual unlearning, and real-world unlearning, demonstrate the effectiveness of our approaches. The code is available at https://github.com/sail-sg/closer-look-LLM-unlearning.

Spectral Compressive Imaging (SCI) reconstruction is inherently ill-posed because a single observation admits multiple plausible reconstructions. Traditional deterministic methods struggle to effectively recover high-frequency details. Although diffusion models offer promising solutions to this challenge, their application is constrained by the limited training data and high computational demands associated with multispectral images (MSIs), making direct diffusion training impractical. To address these issues, we propose a novel Predict-and-unmixing-driven-Subspace-Refine framework (PSR-SCI). This framework begins with a light-weight predictor that produces an initial, rough estimate of the MSI. Subsequently, we introduce a unmixing-driven reversible spectral embedding module that decomposes the MSI into subspace images and spectral coefficients. This compact representation facilitates the adaptation of pre-trained RGB diffusion models and focuses refinement processes on high-frequency details, thereby enabling efficient diffusion generation with minimal MSI data. Additionally, we design a high-dimensional guidance mechanism enforcing SCI consistency during sampling. The refined subspace image is then reconstructed back into an MSI using the reversible embedding, yielding the final MSI with full spectral resolution. Experimental results on the standard KAIST and zero-shot datasets NTIRE, ICVL, and Harvard show that PSR-SCI enhances overall visual quality and delivers PSNR and SSIM results competitive with state-of-the-art diffusion, transformer, and deep-unfolding baselines. This framework provides a robust alternative to traditional deterministic SCI reconstruction methods. Code and models are available at [https://github.com/SMARK2022/PSR-SCI](https://github.com/SMARK2022/PSR-SCI).

Topological correctness plays a critical role in many image segmentation tasks, yet most networks are trained using pixel-wise loss functions, such as Dice, neglecting topological accuracy. Existing topology-aware methods often lack robust topological guarantees, are limited to specific use cases, or impose high computational costs. In this work, we propose a novel, graph-based framework for topologically accurate image segmentation that is both computationally efficient and generally applicable. Our method constructs a component graph that fully encodes the topological information of both the prediction and ground truth, allowing us to efficiently identify topologically critical regions and aggregate a loss based on local neighborhood information. Furthermore, we introduce a strict topological metric capturing the homotopy equivalence between the union and intersection of prediction-label pairs. We formally prove the topological guarantees of our approach and empirically validate its effectiveness on binary and multi-class datasets, demonstrating state-of-the-art performance with up to fivefold faster loss computation compared to persistent homology methods.

Understanding whether the data generative process follows causal or anticausal relations is important for many applications. Existing causal discovery methods struggle with high-dimensional perceptual data such as images. Moreover, they require well-labeled data, which may not be feasible due to measurement error. In this paper, we propose a robust method to detect whether the data generative process is causal or anticausal. To determine the causal or anticausal relation, we identify an asymmetric property: under the causal relation, the instance distribution does not contain information about the noisy class-posterior distribution. We also propose a practical method to verify this via a noise injection approach. Our method is robust to label errors and is designed to handle both large-scale and high-dimensional datasets effectively. Both theoretical analyses and empirical results on a variety of datasets demonstrate the effectiveness of our proposed method in determining the causal or anticausal direction of the data generative process.