OpenRaiser/Intern-Atlas huggingface dataset:
MODA: MOdular Duplex Attention for Multimodal Perception, Cognition, and Emotion Understanding
Venue: Conference ICML 2025
Year: 2025

Multimodal large language models (MLLMs) recently showed strong capacity in integrating data among multiple modalities, empowered by a generalizable attention architecture. Advanced methods predominantly focus on language-centric tuning while less exploring multimodal tokens mixed through attention, posing challenges in high-level tasks that require fine-grained cognition and emotion understanding. In this work, we identify the attention deficit disorder problem in multimodal learning, caused by inconsistent cross-modal attention and layer-by-layer decayed attention activation. To address this, we propose a novel attention mechanism, termed MOdular Duplex Attention (MODA), simultaneously conducting the inner-modal refinement and inter-modal interaction. MODA employs a correct-after-align strategy to effectively decouple modality alignment from cross-layer token mixing. In the alignment phase, tokens are mapped to duplex modality spaces based on the basis vectors, enabling the interaction between visual and language modality. Further, the correctness of attention scores is ensured through adaptive masked attention, which enhances the model's flexibility by allowing customizable masking patterns for different modalities. Extensive experiments on 21 benchmark datasets verify the effectiveness of MODA in perception, cognition, and emotion tasks. Source code and demo are available in https://zzcheng.top/MODA.
Optimizing Robustness and Accuracy in Mixture of Experts: A Dual-Model Approach
Venue: Conference ICML 2025
Year: 2025

Mixture of Experts (MoE) have shown remarkable success in leveraging specialized expert networks for complex machine learning tasks. However, their susceptibility to adversarial attacks presents a critical challenge for deployment in robust applications. This paper addresses the critical question of how to incorporate robustness into MoEs while maintaining high natural accuracy. We begin by analyzing the vulnerability of MoE components, finding that expert networks are notably more susceptible to adversarial attacks than the router. Based on this insight, we propose a targeted robust training technique that integrates a novel loss function to enhance the adversarial robustness of MoE, requiring only the robustification of one additional expert without compromising training or inference efficiency. Building on this, we introduce a dual-model strategy that linearly combines a standard MoE model with our robustified MoE model using a smoothing parameter. This approach allows for flexible control over the robustness-accuracy trade-off. We further provide theoretical foundations by deriving certified robustness bounds for both the single MoE and the dual-model. To push the boundaries of robustness and accuracy, we propose a novel joint training strategy JTDMoE for the dual-model. This joint training enhances both robustness and accuracy beyond what is achievable with separate models. Experimental results on CIFAR-10 and TinyImageNet datasets using ResNet18 and Vision Transformer (ViT) architectures demonstrate the effectiveness of our proposed methods. The code is publicly available at https://github.com/TIML-Group/Robust-MoE-Dual-Model.
SpargeAttention: Accurate and Training-free Sparse Attention Accelerating Any Model Inference
Venue: Conference ICML 2025
Year: 2025

An efficient attention implementation is essential for large models due to its quadratic time complexity. Fortunately, attention commonly exhibits sparsity, i.e., many values in the attention map are near zero, allowing for the omission of corresponding computations. Many studies have utilized the sparse pattern to accelerate attention. However, most existing works focus on optimizing attention within specific models by exploiting certain sparse patterns of the attention map. A universal sparse attention that guarantees both the speedup and end-to-end performance of diverse models remains elusive. In this paper, we propose SpargeAttn, a universal sparse and quantized attention for any model. Our method uses a two-stage online filter: in the first stage, we rapidly and accurately predict the attention map, enabling the skip of some matrix multiplications in attention. In the second stage, we design an online softmax-aware filter that incurs no extra overhead and further skips some matrix multiplications. Experiments show that our method significantly accelerates diverse models, including language, image, and video generation, without sacrificing end-to-end metrics. The code is available at https://github.com/thu-ml/SpargeAttn.
Graph Neural Network Generalization With Gaussian Mixture Model Based Augmentation
Venue: Conference ICML 2025
Year: 2025

Graph Neural Networks (GNNs) have shown great promise in tasks like node and graph classification, but they often struggle to generalize, particularly to unseen or out-of-distribution (OOD) data. These challenges are exacerbated when training data is limited in size or diversity. To address these issues, we introduce a theoretical framework using Rademacher complexity to compute a regret bound on the generalization error and then characterize the effect of data augmentation. This framework informs the design of GRATIN, an efficient graph data augmentation algorithm leveraging the capability of Gaussian Mixture Models (GMMs) to approximate any distribution. Our approach not only outperforms existing augmentation techniques in terms of generalization but also offers improved time complexity, making it highly suitable for real-world applications.
Which Agent Causes Task Failures and When? On Automated Failure Attribution of LLM Multi-Agent Systems
Venue: Conference ICML 2025
Year: 2025

Failure attribution in LLM multi-agent systems-identifying the agent and step responsible for task failures-provides crucial clues for systems debugging but remains underexplored and labor-intensive. In this paper, we propose and formulate a new research area: automated failure attribution for LLM multi-agent systems. To support this initiative, we introduce the Who&When dataset, comprising extensive failure logs from 127 LLM multi-agent systems with fine-grained annotations linking failures to specific agents and decisive error steps. Using the Who&When, we develop and evaluate three automated failure attribution methods, summarizing their corresponding pros and cons. The best method achieves 53.5% accuracy in identifying failure-responsible agents but only 14.2% in pinpointing failure steps, with some methods performing below random. Even SOTA reasoning models, such as OpenAI o1 and DeepSeek R1, fail to achieve practical usability. These results highlight the task's complexity and the need for further research in this area. Code and dataset are available at https://github.com/mingyin1/Agents_Failure_Attribution
Curse of High Dimensionality Issue in Transformer for Long Context Modeling
Venue: Conference ICML 2025
Year: 2025

Transformer-based large language models (LLMs) excel in natural language processing tasks by capturing long-range dependencies through self-attention mechanisms. However, long-context modeling faces significant computational inefficiencies due to \textit{redundant} attention computations: while attention weights are often \textit{sparse}, all tokens consume \textit{equal} computational resources. In this paper, we reformulate traditional probabilistic sequence modeling as a \textit{supervised learning task}, enabling the separation of relevant and irrelevant tokens and providing a clearer understanding of redundancy. Based on this reformulation, we theoretically analyze attention sparsity, revealing that only a few tokens significantly contribute to predictions. Building on this, we formulate attention optimization as a linear coding problem and propose a \textit{group coding strategy}, theoretically showing its ability to improve robustness against random noise and enhance learning efficiency. Motivated by this, we propose \textit{Dynamic Group Attention} (DGA), which leverages the group coding to explicitly reduce redundancy by aggregating less important tokens during attention computation. Empirical results show that our DGA significantly reduces computational costs while maintaining competitive performance.Code is available at https://github.com/bolixinyu/DynamicGroupAttention.
G-Designer: Architecting Multi-agent Communication Topologies via Graph Neural Networks
Venue: Conference ICML 2025
Year: 2025

Recent advancements in large language model (LLM)-based agents have demonstrated that collective intelligence can significantly surpass the capabilities of individual agents, primarily due to well-crafted inter-agent communication topologies. Despite the diverse and high-performing designs available, practitioners often face confusion when selecting the most effective pipeline for their specific task: \textit{Which topology is the best choice for my task, avoiding unnecessary communication token overhead while ensuring high-quality solution?} In response to this dilemma, we introduce G-Designer, an adaptive, efficient, and robust solution for multi-agent deployment, which dynamically designs task-aware, customized communication topologies. Specifically, G-Designer models the multi-agent system as a multi-agent network, leveraging a variational graph auto-encoder to encode both the nodes (agents) and a task-specific virtual node, and decodes a task-adaptive and high-performing communication topology. Extensive experiments on six benchmarks showcase that G-Designer is: \textbf{(1) high-performing}, achieving superior results on MMLU with accuracy at $84.50\%$ and on HumanEval with pass@1 at $89.90\%$; \textbf{(2) task-adaptive}, architecting communication protocols tailored to task difficulty, reducing token consumption by up to $95.33\%$ on HumanEval; and \textbf{(3) adversarially robust}, defending against agent adversarial attacks with merely $0.3\%$ accuracy drop.
Efficient Network Automatic Relevance Determination
Venue: Conference ICML 2025
Year: 2025

We propose Network Automatic Relevance Determination (NARD), an extension of ARD for linearly probabilistic models, to simultaneously model sparse relationships between inputs $X \in \mathbb R^{d \times N}$ and outputs $Y \in \mathbb R^{m \times N}$, while capturing the correlation structure among the $Y$. NARD employs a matrix normal prior which contains a sparsity-inducing parameter to identify and discard irrelevant features, thereby promoting sparsity in the model. Algorithmically, it iteratively updates both the precision matrix and the relationship between $Y$ and the refined inputs. To mitigate the computational inefficiencies of the $\mathcal O(m^3 + d^3)$ cost per iteration, we introduce Sequential NARD, which evaluates features sequentially, and a Surrogate Function Method, leveraging an efficient approximation of the marginal likelihood and simplifying the calculation of determinant and inverse of an intermediate matrix. Combining the Sequential update with the Surrogate Function method further reduces computational costs. The computational complexity per iteration for these three methods is reduced to $\mathcal O(m^3+p^3)$, $\mathcal O(m^3 + d^2)$, $\mathcal O(m^3+p^2)$, respectively, where $p \ll d$ is the final number of features in the model. Our methods demonstrate significant improvements in computational efficiency with comparable performance on both synthetic and real-world datasets.
SafeAuto: Knowledge-Enhanced Safe Autonomous Driving with Multimodal Foundation Models
Venue: Conference ICML 2025
Year: 2025

Traditional autonomous driving systems often struggle to connect high-level reasoning with low-level control, leading to suboptimal and sometimes unsafe behaviors. Recent advances in multimodal large language models (MLLMs), which process both visual and textual data, offer an opportunity to unify perception and reasoning. However, effectively embedding precise safety knowledge into MLLMs for autonomous driving remains a significant challenge. To address this, we propose SafeAuto, a framework that enhances MLLM-based autonomous driving by incorporating both unstructured and structured knowledge. First, we introduce a Position-Dependent Cross-Entropy (PDCE) loss to improve low-level control signal predictions when values are represented as text. Second, to explicitly integrate safety knowledge, we develop a reasoning component that translates traffic rules into first-order logic (e.g., "red light $\implies$ stop") and embeds them into a probabilistic graphical model (e.g., Markov Logic Network) to verify predicted actions using recognized environmental attributes. Additionally, our Multimodal Retrieval-Augmented Generation (RAG) model leverages video, control signals, and environmental attributes to learn from past driving experiences. Integrating PDCE, MLN, and Multimodal RAG, SafeAuto outperforms existing baselines across multiple datasets, enabling more accurate, reliable, and safer autonomous driving. The code is available at https://github.com/AI-secure/SafeAuto.
InfoSAM: Fine-Tuning the Segment Anything Model from An Information-Theoretic Perspective
Venue: Conference ICML 2025
Year: 2025

The Segment Anything Model (SAM), a vision foundation model, exhibits impressive zero-shot capabilities in general tasks but struggles in specialized domains. Parameter-efficient fine-tuning (PEFT) is a promising approach to unleash the potential of SAM in novel scenarios. However, existing PEFT methods for SAM neglect the domain-invariant relations encoded in the pre-trained model. To bridge this gap, we propose InfoSAM, an information-theoretic approach that enhances SAM fine-tuning by distilling and preserving its pre-trained segmentation knowledge. Specifically, we formulate the knowledge transfer process as two novel mutual information-based objectives: (i) to compress the domain-invariant relation extracted from pre-trained SAM, excluding pseudo-invariant information as possible, and (ii) to maximize mutual information between the relational knowledge learned by the teacher (pre-trained SAM) and the student (fine-tuned model). The proposed InfoSAM establishes a robust distillation framework for PEFT of SAM. Extensive experiments across diverse benchmarks validate InfoSAM's effectiveness in improving SAM family's performance on real-world tasks, demonstrating its adaptability and superiority in handling specialized scenarios.
ReinboT: Amplifying Robot Visual-Language Manipulation with Reinforcement Learning
Venue: Conference ICML 2025
Year: 2025

Vision-Language-Action (VLA) models have shown great potential in general robotic decision-making tasks via imitation learning. However, the variable quality of training data often constrains the performance of these models. On the other hand, offline Reinforcement Learning (RL) excels at learning robust policy models from mixed-quality data. In this paper, we introduce Reinforced robot GPT (ReinboT), a novel end-to-end VLA model that integrates the RL principle of maximizing cumulative reward. ReinboT achieves a deeper understanding of the data quality distribution by predicting dense returns that capture the nuances of manipulation tasks. The dense return prediction capability enables the robot to generate more robust decision-making actions, oriented towards maximizing future benefits. Extensive experiments show that ReinboT achieves state-of-the-art performance on the CALVIN mixed-quality dataset and exhibits superior few-shot learning and out-of-distribution generalization capabilities in real-world tasks.
Target Concrete Score Matching: A Holistic Framework for Discrete Diffusion
Venue: Conference ICML 2025
Year: 2025

Discrete diffusion is a promising framework for modeling and generating discrete data. In this work, we present Target Concrete Score Matching (TCSM), a novel and versatile objective for training and fine-tuning discrete diffusion models. TCSM provides a general framework with broad applicability. It supports pre-training discrete diffusion models directly from data samples, and many existing discrete diffusion approaches naturally emerge as special cases of our more general TCSM framework. Furthermore, the same TCSM objective extends to post-training of discrete diffusion models, including fine-tuning using reward functions or preference data, and distillation of knowledge from pre-trained autoregressive models. These new capabilities stem from the core idea of TCSM, estimating the concrete score of the target distribution, which resides in the original (clean) data space. This allows seamless integration with reward functions and pre-trained models, which inherently only operate in the clean data space rather than the noisy intermediate spaces of diffusion processes. Our experiments on language modeling tasks demonstrate that TCSM matches or surpasses current methods. Additionally, TCSM is versatile, applicable to both pre-training and post-training scenarios, offering greater flexibility and sample efficiency.
The Four Color Theorem for Cell Instance Segmentation
Venue: Conference ICML 2025
Year: 2025

Cell instance segmentation is critical to analyzing biomedical images, yet accurately distinguishing tightly touching cells remains a persistent challenge. Existing instance segmentation frameworks, including detection-based, contour-based, and distance mapping-based approaches, have made significant progress, but balancing model performance with computational efficiency remains an open problem. In this paper, we propose a novel cell instance segmentation method inspired by the four-color theorem. By conceptualizing cells as countries and tissues as oceans, we introduce a four-color encoding scheme that ensures adjacent instances receive distinct labels. This reformulation transforms instance segmentation into a constrained semantic segmentation problem with only four predicted classes, substantially simplifying the instance differentiation process. To solve the training instability caused by the non-uniqueness of four-color encoding, we design an asymptotic training strategy and encoding transformation method. Extensive experiments on various modes demonstrate our approach achieves state-of-the-art performance. The code is available at https://github.com/zhangye-zoe/FCIS.
Inverse Flow and Consistency Models
Venue: Conference ICML 2025
Year: 2025

Inverse generation problems, such as denoising without ground truth observations, is a critical challenge in many scientific inquiries and real-world applications. While recent advances in generative models like diffusion models, conditional flow matching, and consistency models achieved impressive results by casting generation as denoising problems, they cannot be directly used for inverse generation without access to clean data. Here we introduce Inverse Flow (IF), a novel framework that enables using these generative models for inverse generation problems including denoising without ground truth. Inverse Flow can be flexibly applied to nearly any continuous noise distribution and allows complex dependencies. We propose two algorithms for learning Inverse Flows, Inverse Flow Matching (IFM) and Inverse Consistency Model (ICM). Notably, to derive the computationally efficient, simulation-free inverse consistency model objective, we generalized consistency training to any forward diffusion processes or conditional flows, which have applications beyond denoising. We demonstrate the effectiveness of IF on synthetic and real datasets, outperforming prior approaches while enabling noise distributions that previous methods cannot support. Finally, we showcase applications of our techniques to fluorescence microscopy and single-cell genomics data, highlighting IF's utility in scientific problems. Overall, this work expands the applications of powerful generative models to inversion generation problems.
Beyond the Permutation Symmetry of Transformers: The Role of Rotation for Model Fusion
Venue: Conference ICML 2025
Year: 2025

Symmetry in the parameter space of deep neural networks (DNNs) has proven beneficial for various deep learning applications. A well-known example is the permutation symmetry in Multi-Layer Perceptrons (MLPs), where permuting the rows of weight matrices in one layer and applying the inverse permutation to adjacent layers yields a functionally equivalent model. While permutation symmetry fully characterizes the equivalence set for MLPs, its discrete nature limits its utility for transformers. In this paper, we introduce rotation symmetry, a novel form of parameter space symmetry for transformers that generalizes permutation symmetry by rotating parameter matrices in self-attention layers. Unlike permutation symmetry, rotation symmetry operates in a continuous domain, thereby significantly expanding the equivalence set for transformers. Based on this property, we propose a theoretically optimal parameter matching algorithm as a plug-and-play module to enhance model fusion. We evaluate our approach using pre-trained transformers across diverse natural language and vision tasks. Experimental results demonstrate that our rotation symmetry-based matching algorithm substantially improves model fusion, highlighting the potential of parameter space symmetry to facilitate model fusion. Our code is available on https://github.com/zhengzaiyi/RotationSymmetry.
STAIR: Improving Safety Alignment with Introspective Reasoning
Venue: Conference ICML 2025
Year: 2025

Ensuring the safety and harmlessness of Large Language Models (LLMs) has become equally critical as their performance in applications. However, existing safety alignment methods typically suffer from safety-performance trade-offs and the susceptibility to jailbreak attacks, primarily due to their reliance on direct refusals for malicious queries. In this paper, we propose STAIR, a novel framework that integrates SafeTy Alignment with Itrospective Reasoning. We enable LLMs to identify safety risks through step-by-step analysis by self-improving chain-of-thought (CoT) reasoning with safety awareness. STAIR first equips the model with a structured reasoning capability and then advances safety alignment via iterative preference optimization on step-level reasoning data generated using our newly proposed Safety-Informed Monte Carlo Tree Search (SI-MCTS). We further train a process reward model on this data to guide test-time searches for improved responses. Extensive experiments show that STAIR effectively mitigates harmful outputs while better preserving helpfulness, compared to instinctive alignment strategies. With test-time scaling, STAIR achieves a safety performance comparable to Claude-3.5 against popular jailbreak attacks. Relevant resources in this work are available at https://github.com/thu-ml/STAIR.
Active Learning of Deep Neural Networks via Gradient-Free Cutting Planes
Venue: Conference ICML 2025
Year: 2025

Active learning methods aim to improve sample complexity in machine learning. In this work, we investigate an active learning scheme via a novel gradient-free cutting-plane training method for ReLU networks of arbitrary depth and develop a convergence theory. We demonstrate, for the first time, that cutting-plane algorithms, traditionally used in linear models, can be extended to deep neural networks despite their nonconvexity and nonlinear decision boundaries. Moreover, this training method induces the first deep active learning scheme known to achieve convergence guarantees, revealing a geometric contraction rate of the feasible set. We exemplify the effectiveness of our proposed active learning method against popular deep active learning baselines via both synthetic data experiments and sentimental classification task on real datasets.