ICLR 2025 论文列表

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.

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.

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.

Quadratic approximations form a fundamental building block of machine learning methods. E.g., second-order optimizers try to find the Newton step into the minimum of a local quadratic proxy to the objective function; and the second-order approximation of a network's loss function can be used to quantify the uncertainty of its outputs via the Laplace approximation. When computations on the entire training set are intractable - typical for deep learning - the relevant quantities are computed on mini-batches. This, however, distorts and biases the shape of the associated *stochastic* quadratic approximations in an intricate way with detrimental effects on applications. In this paper, we (i) show that this bias introduces a systematic error, (ii) provide a theoretical explanation for it, (iii) explain its relevance for second-order optimization and uncertainty quantification via the Laplace approximation in deep learning, and (iv) develop and evaluate debiasing strategies.

We aim to redefine robust ego-motion estimation and photorealistic 3D reconstruction by addressing a critical limitation: the reliance on noise-free data in existing models. While such sanitized conditions simplify evaluation, they fail to capture the unpredictable, noisy complexities of real-world environments. Dynamic motion, sensor imperfections, and synchronization perturbations lead to sharp performance declines when these models are deployed in practice, revealing an urgent need for frameworks that embrace and excel under real-world noise. To bridge this gap, we tackle three core challenges: scalable data generation, comprehensive benchmarking, and model robustness enhancement. First, we introduce a scalable noisy data synthesis pipeline that generates diverse datasets simulating complex motion, sensor imperfections, and synchronization errors. Second, we leverage this pipeline to create Robust-Ego3D, a benchmark rigorously designed to expose noise-induced performance degradation, highlighting the limitations of current learning-based methods in ego-motion accuracy and 3D reconstruction quality. Third, we propose Correspondence-guided Gaussian Splatting (CorrGS), a novel method that progressively refines an internal clean 3D representation by aligning noisy observations with rendered RGB-D frames from clean 3D map, enhancing geometric alignment and appearance restoration through visual correspondence. Extensive experiments on synthetic and real-world data demonstrate that CorrGS consistently outperforms prior state-of-the-art methods, particularly in scenarios involving rapid motion and dynamic illumination. We will release our code and benchmark to advance robust 3D vision, setting a new standard for ego-motion estimation and high-fidelity reconstruction in noisy environments.

Large language models (LLMs) like GPT-4, DeepSeek-R1, and ReasonFlux have shown significant improvements in various reasoning tasks. However, smaller LLMs still struggle with complex mathematical reasoning because they fail to effectively identify and correct reasoning errors. Recent reflection-based methods aim to address these issues by enabling self-reflection and self-correction, but they still face challenges in independently detecting errors in their reasoning steps. To overcome these limitations, we propose SuperCorrect, a novel two-stage framework that uses a large teacher model to supervise and correct both the reasoning and reflection processes of a smaller student model. In the first stage, we extract hierarchical high-level and detailed thought templates from the teacher model to guide the student model in eliciting more fine-grained reasoning thoughts. In the second stage, we introduce cross-model collaborative direct preference optimization (DPO) to enhance the self-correction abilities of the student model by following the teacher's correction traces during training. This cross-model DPO approach teaches the student model to effectively locate and resolve erroneous thoughts with error-driven insights from the teacher model, breaking the bottleneck of its thoughts and acquiring new skills and knowledge to tackle challenging problems. Extensive experiments consistently demonstrate our superiority over previous methods. Notably, our SuperCorrect-7B model significantly surpasses powerful DeepSeekMath-7B by 7.8\%/5.3\% and Qwen2.5-Math-7B by 15.1\%/6.3\% on MATH/GSM8K benchmarks, achieving new SOTA performance among all 7B models. Code is available at: https://github.com/YangLing0818/SuperCorrect-llm

Diffusion transformers have been widely adopted for text-to-image synthesis. While scaling these models up to billions of parameters shows promise, the effectiveness of scaling beyond current sizes remains underexplored and challenging. By explicitly exploiting the computational heterogeneity of image generations, we develop a new family of Mixture-of-Experts (MoE) models (EC-DIT) for diffusion transformers with expert-choice routing. EC-DIT learns to adaptively optimize the compute allocated to understand the input texts and generate the respective image patches, enabling heterogeneous computation aligned with varying text-image complexities. This heterogeneity provides an efficient way of scaling EC-DIT up to 97 billion parameters and achieving significant improvements in training convergence, text-to-image alignment, and overall generation quality over dense models and conventional MoE models. Through extensive ablations, we show that EC-DIT demonstrates superior scalability and adaptive compute allocation by recognizing varying textual importance through end-to-end training. Notably, in text-to-image alignment evaluation, our largest models achieve a state-of-the-art GenEval score of 71.68% and still maintain competitive inference speed with intuitive interpretability.

Energy landscapes play a crucial role in shaping dynamics of many real-world complex systems. System evolution is often modeled as particles moving on a landscape under the combined effect of energy-driven drift and noise-induced diffusion, where the energy governs the long-term motion of the particles. Estimating the energy landscape of a system has been a longstanding interdisciplinary challenge, hindered by the high operational costs or the difficulty of obtaining supervisory signals. Therefore, the question of how to infer the energy landscape in the absence of true energy values is critical. In this paper, we propose a physics-informed self-supervised learning method to learn the energy landscape from the evolution trajectories of the system. It first maps the system state from the observation space to a discrete landscape space by an adaptive codebook, and then explicitly integrates energy into the graph neural Fokker-Planck equation, enabling the joint learning of energy estimation and evolution prediction. Experimental results across interdisciplinary systems demonstrate that our estimated energy has a correlation coefficient above 0.9 with the ground truth, and evolution prediction accuracy exceeds the baseline by an average of 17.65\%. The code is available at https://github.com/tsinghua-fib-lab/PESLA.

Graph Convolutional Networks (GCNs) have emerged as powerful tools for learning on graph-structured data, yet the behavior of dropout in these models remains poorly understood. This paper presents a comprehensive theoretical analysis of dropout in GCNs, revealing that its primary role differs fundamentally from standard neural networks - preventing oversmoothing rather than co-adaptation. We demonstrate that dropout in GCNs creates dimension-specific stochastic sub-graphs, leading to a form of structural regularization not present in standard neural networks. Our analysis shows that dropout effects are inherently degree-dependent, resulting in adaptive regularization that considers the topological importance of nodes. We provide new insights into dropout's role in mitigating oversmoothing and derive novel generalization bounds that account for graph-specific dropout effects. Furthermore, we analyze the synergistic interaction between dropout and batch normalization in GCNs, uncovering a mechanism that enhances overall regularization. Our theoretical findings are validated through extensive experiments on both node-level and graph-level tasks across 14 datasets. Notably, GCN with dropout and batch normalization outperforms state-of-the-art methods on several benchmarks, demonstrating the practical impact of our theoretical insights.

Sparse Mixture-of-Experts (MoE) architectures have emerged as a promising approach to decoupling model capacity from computational cost. At the core of the MoE model is the router, which learns the underlying clustering structure of the input distribution in order to send input tokens to appropriate experts. However, latent clusters may be unidentifiable in high dimension, which causes slow convergence, susceptibility to data contamination, and overall degraded representations as the router is unable to perform appropriate token-expert matching. We examine the router through the lens of clustering optimization and derive optimal feature weights that maximally identify the latent clusters. We use these weights to compute the token-expert routing assignments in an adaptively transformed space that promotes well-separated clusters, which helps identify the best-matched expert for each token. In particular, for each expert cluster, we compute a set of weights that scales features according to whether that expert clusters tightly along that feature. We term this novel router the Adaptive Clustering (AC) router. Our AC router enables the MoE model to obtain three connected benefits: 1) faster convergence, 2) better robustness to data corruption, and 3) overall performance improvement, as experts are specialized in semantically distinct regions of the input space. We empirically demonstrate the advantages of our AC router over baseline routing methods when applied on a variety of MoE backbones for language modeling and image recognition tasks in both clean and corrupted settings.

Recent advancements in diffusion models have revolutionized generative modeling. However, the impressive and vivid outputs they produce often come at the cost of significant model scaling and increased computational demands. Consequently, building personalized diffusion models based on off-the-shelf models has emerged as an appealing alternative. In this paper, we introduce a novel perspective on conditional generation for transferring a pre-trained model. From this viewpoint, we propose *Domain Guidance*, a straightforward transfer approach that leverages pre-trained knowledge to guide the sampling process toward the target domain. Domain Guidance shares a formulation similar to advanced classifier-free guidance, facilitating better domain alignment and higher-quality generations. We provide both empirical and theoretical analyses of the mechanisms behind Domain Guidance. Our experimental results demonstrate its substantial effectiveness across various transfer benchmarks, achieving over a 19.6\% improvement in FID and a 23.4\% improvement in FD$_\text{DINOv2}$ compared to standard fine-tuning. Notably, existing fine-tuned models can seamlessly integrate Domain Guidance to leverage these benefits, without additional training. Code is available at this repository: https://github.com/thuml/DomainGuidance.

Retrieval-Augmented Generation (RAG) has proven its effectiveness in mitigating hallucinations in Large Language Models (LLMs) by retrieving knowledge from external resources. To adapt LLMs for the RAG systems, current approaches use instruction tuning to optimize LLMs, improving their ability to utilize retrieved knowledge. This supervised fine-tuning (SFT) approach focuses on equipping LLMs to handle diverse RAG tasks using different instructions. However, it trains RAG modules to overfit training signals and overlooks the varying data preferences among agents within the RAG system. In this paper, we propose a Differentiable Data Rewards (DDR) method, which end-to-end trains RAG systems by aligning data preferences between different RAG modules. DDR works by collecting the rewards to optimize each agent in the RAG system with the rollout method, which prompts agents to sample some potential responses as perturbations, evaluates the impact of these perturbations on the whole RAG system, and subsequently optimizes the agent to produce outputs that improve the performance of the RAG system. Our experiments on various knowledge-intensive tasks demonstrate that DDR significantly outperforms the SFT method, particularly for LLMs with smaller-scale parameters that depend more on the retrieved knowledge. Additionally, DDR exhibits a stronger capability to align the data preference between RAG modules. The DDR method makes the generation module more effective in extracting key information from documents and mitigating conflicts between parametric memory and external knowledge. All codes are available at https://github.com/OpenMatch/RAG-DDR.