OpenRaiser/Intern-Atlas huggingface dataset:
Expert Race: A Flexible Routing Strategy for Scaling Diffusion Transformer with Mixture of Experts
Venue: Conference ICML 2025
Year: 2025

Diffusion models have emerged as mainstream framework in visual generation. Building upon this success, the integration of Mixture of Experts (MoE) methods has shown promise in enhancing model scalability and performance. In this paper, we introduce Race-DiT, a novel MoE model for diffusion transformers with a flexible routing strategy, Expert Race. By allowing tokens and experts to compete together and select the top candidates, the model learns to dynamically assign experts to critical tokens. Additionally, we propose per-layer regularization to address challenges in shallow layer learning, and router similarity loss to prevent mode collapse, ensuring better expert utilization. Extensive experiments on ImageNet validate the effectiveness of our approach, showcasing significant performance gains while promising scaling properties.
Reinforce LLM Reasoning through Multi-Agent Reflection
Venue: Conference ICML 2025
Year: 2025

Leveraging more test-time computation has proven to be an effective way to boost the reasoning capabilities of large language models (LLMs). Among various methods, the verify-and-improve paradigm stands out for enabling dynamic solution exploration and feedback incorporation. However, existing approaches often suffer from restricted feedback spaces and lack of coordinated training of different parties, leading to suboptimal performance. To address this, we model this multi-turn refinement process as a Markov Decision Process and introduce DPSDP (Direct Policy Search by Dynamic Programming), a reinforcement learning algorithm that trains an actor-critic LLM system to iteratively refine answers via direct preference learning on self-generated data. Theoretically, DPSDP can match the performance of any policy within the training distribution. Empirically, we instantiate DPSDP with various base models and show improvements on both in- and out-of-distribution benchmarks. For example, on benchmark MATH 500, majority voting over five refinement steps increases first-turn accuracy from 58.2% to 63.2% with Ministral-based models. An ablation study further confirms the benefits of multi-agent collaboration and out-of-distribution generalization.
Efficient Long Context Fine-tuning with Chunk Flow
Venue: Conference ICML 2025
Year: 2025

Long context fine-tuning of large language models(LLMs) involves training on datasets that are predominantly composed of short sequences and a small proportion of longer sequences. However, existing approaches overlook this long-tail distribution and employ training strategies designed specifically for long sequences. Moreover, these approaches also fail to address the challenges posed by variable sequence lengths during distributed training, such as load imbalance in data parallelism and severe pipeline bubbles in pipeline parallelism. These issues lead to suboptimal training performance and poor GPU resource utilization. To tackle these problems, we propose a chunk-centric training method named ChunkFlow. ChunkFlow reorganizes input sequences into uniformly sized chunks by consolidating short sequences and splitting longer ones. This approach achieves optimal computational efficiency and balance among training inputs. Additionally, ChunkFlow incorporates a state-aware chunk scheduling mechanism to ensure that the peak memory usage during training is primarily determined by the chunk size rather than the maximum sequence length in the dataset. Integrating this scheduling mechanism with existing pipeline scheduling algorithms further enhances the performance of distributed training. Experimental results demonstrate that, compared with Megatron-LM, ChunkFlow can be up to 4.53x faster in the long context fine-tuning of LLMs. Furthermore, we believe that ChunkFlow serves as an effective solution for a broader range of scenarios, such as long context continual pre-training, where datasets contain variable-length sequences.
MODULI: Unlocking Preference Generalization via Diffusion Models for Offline Multi-Objective Reinforcement Learning
Venue: Conference ICML 2025
Year: 2025

Multi-objective Reinforcement Learning (MORL) seeks to develop policies that simultaneously optimize multiple conflicting objectives, but it requires extensive online interactions. Offline MORL provides a promising solution by training on pre-collected datasets to generalize to any preference upon deployment. However, real-world offline datasets are often conservatively and narrowly distributed, failing to comprehensively cover preferences, leading to the emergence of out-of-distribution (OOD) preference areas. Existing offline MORL algorithms exhibit poor generalization to OOD preferences, resulting in policies that do not align with preferences. Leveraging the excellent expressive and generalization capabilities of diffusion models, we propose MODULI (Multi-objective Diffusion Planner with Sliding Guidance), which employs a preference-conditioned diffusion model as a planner to generate trajectories that align with various preferences and derive action for decision-making. To achieve accurate generation, MODULI introduces two return normalization methods under diverse preferences for refining guidance. To further enhance generalization to OOD preferences, MODULI proposes a novel sliding guidance mechanism, which involves training an additional slider adapter to capture the direction of preference changes. Incorporating the slider, it transitions from in-distribution (ID) preferences to generating OOD preferences, patching, and extending the incomplete Pareto front. Extensive experiments on the D4MORL benchmark demonstrate that our algorithm outperforms state-of-the-art Offline MORL baselines, exhibiting excellent generalization to OOD preferences.
Holistic Physics Solver: Learning PDEs in a Unified Spectral-Physical Space
Venue: Conference ICML 2025
Year: 2025

Recent advances in operator learning have produced two distinct approaches for solving partial differential equations (PDEs): attention-based methods offering point-level adaptability but lacking spectral constraints, and spectral-based methods providing domain-level continuity priors but limited in local flexibility. This dichotomy has hindered the development of PDE solvers with both strong flexibility and generalization capability. This work introduces Holistic Physics Mixer (HPM), a simple framework that bridges this gap by integrating spectral and physical information in a unified space. HPM unifies both approaches as special cases while enabling more powerful spectral-physical interactions beyond either method alone. This enables HPM to inherit both the strong generalization of spectral methods and the flexibility of attention mechanisms while avoiding their respective limitations. Through extensive experiments across diverse PDE problems, we demonstrate that HPM consistently outperforms state-of-the-art methods in both accuracy and computational efficiency, while maintaining strong generalization capabilities with limited training data and excellent zero-shot performance on unseen resolutions.
Provably Efficient Exploration in Inverse Constrained Reinforcement Learning
Venue: Conference ICML 2025
Year: 2025

Optimizing objective functions subject to constraints is fundamental in many real-world applications. However, these constraints are often not readily defined and must be inferred from expert agent behaviors, a problem known as Inverse Constraint Inference. Inverse Constrained Reinforcement Learning (ICRL) is a common solver for recovering feasible constraints in complex environments, relying on training samples collected from interactive environments. However, the efficacy and efficiency of current sampling strategies remain unclear. We propose a strategic exploration framework for sampling with guaranteed efficiency to bridge this gap. By defining the feasible cost set for ICRL problems, we analyze how estimation errors in transition dynamics and the expert policy influence the feasibility of inferred constraints. Based on this analysis, we introduce two exploratory algorithms to achieve efficient constraint inference via 1) dynamically reducing the bounded aggregate error of cost estimations or 2) strategically constraining the exploration policy around plausibly optimal ones. Both algorithms are theoretically grounded with tractable sample complexity, and their performance is validated empirically across various environments.
Hyperbolic-PDE GNN: Spectral Graph Neural Networks in the Perspective of A System of Hyperbolic Partial Differential Equations
Venue: Conference ICML 2025
Year: 2025

Graph neural networks (GNNs) leverage message passing mechanisms to learn the topological features of graph data. Traditional GNNs learns node features in a spatial domain unrelated to the topology, which can hardly ensure topological features. In this paper, we formulates message passing as a system of hyperbolic partial differential equations (hyperbolic PDEs), constituting a dynamical system that explicitly maps node representations into a particular solution space. This solution space is spanned by a set of eigenvectors describing the topological structure of graphs. Within this system, for any moment in time, a node features can be decomposed into a superposition of the basis of eigenvectors. This not only enhances the interpretability of message passing but also enables the explicit extraction of fundamental characteristics about the topological structure. Furthermore, by solving this system of hyperbolic partial differential equations, we establish a connection with spectral graph neural networks (spectral GNNs), serving as a message passing enhancement paradigm for spectral GNNs.We further introduce polynomials to approximate arbitrary filter functions. Extensive experiments demonstrate that the paradigm of hyperbolic PDEs not only exhibits strong flexibility but also significantly enhances the performance of various spectral GNNs across diverse graph tasks.
ReQFlow: Rectified Quaternion Flow for Efficient and High-Quality Protein Backbone Generation
Venue: Conference ICML 2025
Year: 2025

Protein backbone generation plays a central role in de novo protein design and is significant for many biological and medical applications. Although diffusion and flow-based generative models provide potential solutions to this challenging task, they often generate proteins with undesired designability and suffer computational inefficiency. In this study, we propose a novel rectified quaternion flow (ReQFlow) matching method for fast and high-quality protein backbone generation. In particular, our method generates a local translation and a 3D rotation from random noise for each residue in a protein chain, which represents each 3D rotation as a unit quaternion and constructs its flow by spherical linear interpolation (SLERP) in an exponential format. We train the model by quaternion flow (QFlow) matching with guaranteed numerical stability and rectify the QFlow model to accelerate its inference and improve the designability of generated protein backbones, leading to the proposed ReQFlow model. Experiments show that ReQFlow achieves on-par performance in protein backbone generation while requiring much fewer sampling steps and significantly less inference time (e.g., being 37x faster than RFDiffusion and 63x faster than Genie2 when generating a backbone of length 300), demonstrating its effectiveness and efficiency. The code is available at https://github.com/AngxiaoYue/ReQFlow.
Posterior Inference with Diffusion Models for High-dimensional Black-box Optimization
Venue: Conference ICML 2025
Year: 2025

Optimizing high-dimensional and complex black-box functions is crucial in numerous scientific applications. While Bayesian optimization (BO) is a powerful method for sample-efficient optimization, it struggles with the curse of dimensionality and scaling to thousands of evaluations. Recently, leveraging generative models to solve black-box optimization problems has emerged as a promising framework. However, those methods often underperform compared to BO methods due to limited expressivity and difficulty of uncertainty estimation in high-dimensional spaces. To overcome these issues, we introduce \textbf{DiBO}, a novel framework for solving high-dimensional black-box optimization problems. Our method iterates two stages. First, we train a diffusion model to capture the data distribution and deep ensembles to predict function values with uncertainty quantification. Second, we cast the candidate selection as a posterior inference problem to balance exploration and exploitation in high-dimensional spaces. Concretely, we fine-tune diffusion models to amortize posterior inference. Extensive experiments demonstrate that our method outperforms state-of-the-art baselines across synthetic and real-world tasks. Our code is publicly available \href{https://github.com/umkiyoung/DiBO}{here}.
Interpreting CLIP with Hierarchical Sparse Autoencoders
Venue: Conference ICML 2025
Year: 2025

Sparse autoencoders (SAEs) are useful for detecting and steering interpretable features in neural networks, with particular potential for understanding complex multimodal representations. Given their ability to uncover interpretable features, SAEs are particularly valuable for analyzing large-scale vision-language models (e.g., CLIP and SigLIP), which are fundamental building blocks in modern systems yet remain challenging to interpret and control. However, current SAE methods are limited by optimizing both reconstruction quality and sparsity simultaneously, as they rely on either activation suppression or rigid sparsity constraints. To this end, we introduce Matryoshka SAE (MSAE), a new architecture that learns hierarchical representations at multiple granularities simultaneously, enabling a direct optimization of both metrics without compromise. MSAE establishes a new state-of-the-art Pareto frontier between reconstruction quality and sparsity for CLIP, achieving 0.99 cosine similarity and less than 0.1 fraction of variance unexplained while maintaining ~80% sparsity. Finally, we demonstrate the utility of MSAE as a tool for interpreting and controlling CLIP by extracting over 120 semantic concepts from its representation to perform concept-based similarity search and bias analysis in downstream tasks like CelebA. We make the codebase available at https://github.com/WolodjaZ/MSAE.
Guided Search Strategies in Non-Serializable Environments with Applications to Software Engineering Agents
Venue: Conference ICML 2025
Year: 2025

Large language models (LLMs) have recently achieved remarkable results in complex multi-step tasks, such as mathematical reasoning and agentic software engineering. However, they often struggle to maintain consistent performance across multiple solution attempts. One effective approach to narrow the gap between average-case and best-case performance is guided test-time search, which explores multiple solution paths to identify the most promising one. Unfortunately, effective search techniques (e.g. MCTS) are often unsuitable for non-serializable RL environments, such as Docker containers, where intermediate environment states cannot be easily saved and restored. We investigate two complementary search strategies applicable to such environments: 1-step lookahead and trajectory selection, both guided by a learned action-value function estimator. On the SWE-bench Verified benchmark, a key testbed for agentic software engineering, we find these methods to double the average success rate of a fine-tuned Qwen-72B model, achieving 40.8%, the new state-of-the-art for open-weights models. Additionally, we show that these techniques are transferable to more advanced closed models, yielding similar improvements with GPT-4o.
M+: Extending MemoryLLM with Scalable Long-Term Memory
Venue: Conference ICML 2025
Year: 2025

Equipping large language models (LLMs) with latent-space memory has attracted increasing attention as they can extend the context window of existing language models. However, retaining information from the distant past remains a challenge. For example, MemoryLLM (Wang et al., 2024a), as a representative work with latent-space memory, compresses past information into hidden states across all layers, forming a memory pool of 1B parameters. While effective for sequence lengths up to 16k tokens, it struggles to retain knowledge beyond 20k tokens. In this work, we address this limitation by introducing M+, a memory-augmented model based on MemoryLLM that significantly enhances long-term information retention. M+ integrates a long-term memory mechanism with a co-trained retriever, dynamically retrieving relevant information during text generation. We evaluate M+ on diverse benchmarks, including long-context understanding and knowledge retention tasks. Experimental results show that M+ significantly outperforms MemoryLLM and recent strong baselines, extending knowledge retention from under 20k to over 160k tokens with similar GPU memory overhead. We open-source our code at https://github.com/wangyu-ustc/MemoryLLM
Avoiding Leakage Poisoning: Concept Interventions Under Distribution Shifts
Venue: Conference ICML 2025
Year: 2025

In this paper, we investigate how concept-based models (CMs) respond to out-of-distribution (OOD) inputs. CMs are interpretable neural architectures that first predict a set of high-level concepts (e.g., stripes, black) and then predict a task label from those concepts. In particular, we study the impact of concept interventions (i.e., operations where a human expert corrects a CM's mispredicted concepts at test time) on CMs' task predictions when inputs are OOD. Our analysis reveals a weakness in current state-of-the-art CMs, which we term leakage poisoning, that prevents them from properly improving their accuracy when intervened on for OOD inputs. To address this, we introduce MixCEM, a new CM that learns to dynamically exploit leaked information missing from its concepts only when this information is in-distribution. Our results across tasks with and without complete sets of concept annotations demonstrate that MixCEMs outperform strong baselines by significantly improving their accuracy for both in-distribution and OOD samples in the presence and absence of concept interventions.
TabFlex: Scaling Tabular Learning to Millions with Linear Attention
Venue: Conference ICML 2025
Year: 2025

Leveraging the in-context learning (ICL) capability of Large Language Models (LLMs) for tabular classification has gained significant attention for its training-free adaptability across diverse datasets. Recent advancements, like TabPFN, excel in small-scale tabular datasets but struggle to scale for large and complex datasets. Our work enhances the efficiency and scalability of TabPFN for larger datasets by incorporating linear attention mechanisms as a scalable alternative to complexity-quadratic self-attention. Our model, TabFlex, efficiently handles tabular datasets with thousands of features and hundreds of classes, scaling seamlessly to millions of samples. For instance, TabFlex processes the poker-hand dataset with over a million samples in just 5 seconds. Our extensive evaluations demonstrate that TabFlex can achieve over a 2x speedup compared to TabPFN and a 1.5x speedup over XGBoost, outperforming 25 tested baselines in terms of efficiency across a diverse range of datasets. Furthermore, TabFlex remains highly effective on large-scale datasets, delivering strong performance with significantly reduced computational costs, especially when combined with data-efficient techniques such as dimensionality reduction and data sampling.
LensLLM: Unveiling Fine-Tuning Dynamics for LLM Selection
Venue: Conference ICML 2025
Year: 2025

The proliferation of open-sourced Large Language Models (LLMs) and diverse downstream tasks necessitates efficient model selection, given the impracticality of fine-tuning all candidates due to computational constraints. Despite the recent advances in LLM selection, a fundamental research question largely remains nascent: how can we model the dynamic behaviors of LLMs during fine-tuning, thereby enhancing our understanding of their generalization performance across diverse downstream tasks? In this work, we propose a novel theoretical framework that provides a proper lens to assess the generalization capabilities of LLMs, thereby enabling accurate and efficient LLM selection for downstream applications. In particular, we first derive a PAC-Bayesian Generalization Bound that unveils fine-tuning dynamics of LLMs and then introduce LENSLLM, a Neural Tangent Kernel (NTK)-based Rectified Scaling Model that enables accurate performance predictions across diverse tasks while maintaining computational efficiency. Extensive empirical results on 3 large-scale benchmarks demonstrate that our model achieves up to 91.1% accuracy and reduces up to 88.5% computational cost in LLM selection, outperforming 5 state-of-the-art methods. We open-source our proposed LENSLLM model and corresponding results at LensLLM.io.
Learning Event Completeness for Weakly Supervised Video Anomaly Detection
Venue: Conference ICML 2025
Year: 2025

Weakly supervised video anomaly detection (WS-VAD) is tasked with pinpointing temporal intervals containing anomalous events within untrimmed videos, utilizing only video-level annotations. However, a significant challenge arises due to the absence of dense frame-level annotations, often leading to incomplete localization in existing WS-VAD methods. To address this issue, we present a novel LEC-VAD, Learning Event Completeness for Weakly Supervised Video Anomaly Detection, which features a dual structure designed to encode both category-aware and category-agnostic semantics between vision and language. Within LEC-VAD, we devise semantic regularities that leverage an anomaly-aware Gaussian mixture to learn precise event boundaries, thereby yielding more complete event instances. Besides, we develop a novel memory bank-based prototype learning mechanism to enrich concise text descriptions associated with anomaly-event categories. This innovation bolsters the text's expressiveness, which is crucial for advancing WS-VAD. Our LEC-VAD demonstrates remarkable advancements over the current state-of-the-art methods on two benchmark datasets XD-Violence and UCF-Crime.
EquivaMap: Leveraging LLMs for Automatic Equivalence Checking of Optimization Formulations
Venue: Conference ICML 2025
Year: 2025

A fundamental problem in combinatorial optimization is identifying equivalent formulations. Despite the growing need for automated equivalence checks -- driven, for example, by optimization copilots, which generate problem formulations from natural language descriptions -- current approaches rely on simple heuristics that fail to reliably check formulation equivalence. Inspired by Karp reductions, in this work we introduce Quasi-Karp equivalence, a formal criterion for determining when two optimization formulations are equivalent based on the existence of a mapping between their decision variables. We propose EquivaMap, a framework that leverages large language models to automatically discover such mappings for scalable, reliable equivalence checking, with a verification stage that ensures mapped solutions preserve feasibility and optimality without additional solver calls. To evaluate our approach, we construct EquivaFormulation, the first open-source dataset of equivalent optimization formulations, generated by applying transformations such as adding slack variables or valid inequalities to existing formulations. Empirically, EquivaMap significantly outperforms existing methods, achieving substantial improvements in correctly identifying formulation equivalence.