OpenRaiser/Intern-Atlas huggingface dataset:
Reflection-Bench: Evaluating Epistemic Agency in Large Language Models
Venue: Conference ICML 2025
Year: 2025

With large language models (LLMs) increasingly deployed as cognitive engines for AI agents, the reliability and effectiveness critically hinge on their intrinsic epistemic agency, which remains understudied. Epistemic agency, the ability to flexibly construct, adapt, and monitor beliefs about dynamic environments, represents a base-model-level capacity independent of specific tools, modules, or applications. We characterize the holistic process underlying epistemic agency, which unfolds in seven interrelated dimensions: prediction, decision-making, perception, memory, counterfactual thinking, belief updating, and meta-reflection. Correspondingly, we propose Reflection-Bench, a cognitive-psychology-inspired benchmark consisting of seven tasks with long-term relevance and minimization of data leakage. Through a comprehensive evaluation of 16 models using three prompting strategies, we identify a clear three-tier performance hierarchy and significant limitations of current LLMs, particularly in meta-reflection capabilities. While state-of-the-art LLMs demonstrate rudimentary signs of epistemic agency, our findings suggest several promising research directions, including enhancing core cognitive functions, improving cross-functional coordination, and developing adaptive processing mechanisms. Our code and data are available at https://github.com/AI45Lab/ReflectionBench.
The Devil Is in the Details: Tackling Unimodal Spurious Correlations for Generalizable Multimodal Reward Models
Venue: Conference ICML 2025
Year: 2025

Multimodal Reward Models (MM-RMs) are crucial for aligning Large Language Models (LLMs) with human preferences, particularly as LLMs increasingly interact with multimodal data. However, we find that MM-RMs trained on existing datasets often struggle to generalize to out-of-distribution data due to their reliance on unimodal spurious correlations, primarily text-only shortcuts within the training distribution, which prevents them from leveraging true multimodal reward functions. To address this, we introduce a Shortcut-aware MM-RM learning algorithm that mitigates this issue by dynamically reweighting training samples, shifting the distribution toward better multimodal understanding, and reducing dependence on unimodal spurious correlations. Our experiments demonstrate significant improvements in generalization, downstream task performance, and scalability, establishing a more robust framework for multimodal reward modeling.
Learning Time-Varying Multi-Region Brain Communications via Scalable Markovian Gaussian Processes
Venue: Conference ICML 2025
Year: 2025

Understanding and constructing brain communications that capture dynamic communications across multiple regions is fundamental to modern system neuroscience, yet current methods struggle to find time-varying region-level communications or scale to large neural datasets with long recording durations. We present a novel framework using Markovian Gaussian Processes to learn brain communications with time-varying temporal delays from multi-region neural recordings, named Adaptive Delay Model (ADM). Our method combines Gaussian Processes with State Space Models and employs parallel scan inference algorithms, enabling efficient scaling to large datasets while identifying concurrent communication patterns that evolve over time. This time-varying approach captures how brain region interactions shift dynamically during cognitive processes. Validated on synthetic and multi-region neural recordings datasets, our approach discovers both the directionality and temporal dynamics of neural communication. This work advances our understanding of distributed neural computation and provides a scalable tool for analyzing dynamic brain networks.
Toward Data-centric Directed Graph Learning: An Entropy-driven Approach
Venue: Conference ICML 2025
Year: 2025

The directed graph (digraph), as a generalization of undirected graphs, exhibits superior representation capability in modeling complex topology systems and has garnered considerable attention in recent years. Despite the notable efforts made by existing DiGraph Neural Networks (DiGNNs) to leverage directed edges, they still fail to comprehensively delve into the abundant data knowledge concealed in the digraphs. This data-level limitation results in model-level sub-optimal predictive performance and underscores the necessity of further exploring the potential correlations between the directed edges (topology) and node profiles (feature and labels) from a data-centric perspective, thereby empowering model-centric neural networks with stronger encoding capabilities. In this paper, we propose \textbf{E}ntropy-driven \textbf{D}igraph knowl\textbf{E}dge distillatio\textbf{N} (EDEN), which can serve as a data-centric digraph learning paradigm or a model-agnostic hot-and-plug data-centric Knowledge Distillation (KD) module. The core idea is to achieve data-centric ML, guided by our proposed hierarchical encoding theory for structured data. Specifically, EDEN first utilizes directed structural measurements from a topology perspective to construct a coarse-grained Hierarchical Knowledge Tree (HKT). Subsequently, EDEN quantifies the mutual information of node profiles to refine knowledge flow in the HKT, enabling data-centric KD supervision within model training. As a general framework, EDEN can also naturally extend to undirected scenarios and demonstrate satisfactory performance. In our experiments, EDEN has been widely evaluated on 14 (di)graph datasets (homophily and heterophily) and across 4 downstream tasks. The results demonstrate that EDEN attains SOTA performance and exhibits strong improvement for prevalent (Di)GNNs.
Discriminative Finetuning of Generative Large Language Models without Reward Models and Human Preference Data
Venue: Conference ICML 2025
Year: 2025

Supervised fine-tuning (SFT) has become a crucial step for aligning pretrained large language models (LLMs) using supervised datasets of input-output pairs. However, despite being supervised, SFT is inherently limited by its generative training objective. To address its limitations, the existing common strategy is to follow SFT with a separate phase of preference optimization (PO), which relies on either human-labeled preference data or a strong reward model to guide the learning process. In this paper, we address the limitations of SFT by exploring one of the most successful techniques in conventional supervised learning: discriminative learning. We introduce Discriminative Fine-Tuning (DFT), an improved variant of SFT, which mitigates the burden of collecting human-labeled preference data or training strong reward models. Unlike SFT that employs a generative approach and overlooks negative data, DFT adopts a discriminative paradigm that increases the probability of positive answers while suppressing potentially negative ones, aiming for data prediction instead of token prediction. Our contributions include: (i) a discriminative probabilistic framework for fine-tuning LLMs by explicitly modeling the discriminative likelihood of an answer among all possible outputs given an input; (ii) efficient algorithms to optimize this discriminative likelihood; and (iii) extensive experiments demonstrating DFT's effectiveness, achieving performance better than SFT and comparable to if not better than SFT$\rightarrow$PO. The code can be found at https://github.com/Optimization-AI/DFT.
Imagine While Reasoning in Space: Multimodal Visualization-of-Thought
Venue: Conference ICML 2025
Year: 2025

Chain-of-Thought (CoT) prompting has proven highly effective for enhancing complex reasoning in Large Language Models (LLMs) and Multimodal Large Language Models (MLLMs). Yet, it struggles in complex spatial reasoning tasks. Nonetheless, human cognition extends beyond language alone, enabling the remarkable capability to think in both words and images. Inspired by this mechanism, we propose a new reasoning paradigm, Multimodal Visualization-of-Thought (MVoT). It enables visual thinking in MLLMs by generating image visualizations of their reasoning traces. To ensure high-quality visualization, we introduce token discrepancy loss into autoregressive MLLMs. This innovation significantly improves both visual coherence and fidelity. We validate this approach through several dynamic spatial reasoning tasks. Experimental results reveal that MVoT demonstrates competitive performance across tasks. Moreover, it exhibits robust and reliable improvements in the most challenging scenarios where CoT fails. Ultimately, MVoT establishes new possibilities for complex reasoning tasks where visual thinking can effectively complement verbal reasoning.
Balancing Preservation and Modification: A Region and Semantic Aware Metric for Instruction-Based Image Editing
Venue: Conference ICML 2025
Year: 2025

Instruction-based image editing, which aims to modify the image faithfully according to the instruction while preserving irrelevant content unchanged, has made significant progress. However, there still lacks a comprehensive metric for assessing the editing quality. Existing metrics either require high human evaluation costs, which hinder large-scale evaluation, or are adapted from other tasks and lose task-specific concerns, failing to comprehensively evaluate both instruction-based modification and preservation of irrelevant regions, resulting in biased evaluation. To tackle this, we introduce a new metric called Balancing Preservation and Modification (BPM), tailored for instruction-based image editing by explicitly disentangling the image into editing-relevant and irrelevant regions for specific consideration. We first identify and locate editing-relevant regions, followed by a two-tier process to assess editing quality: Region-Aware Judge evaluates whether the position and size of the edited region align with the instruction, and Semantic-Aware Judge further assesses the instruction content compliance within editing-relevant regions as well as content preservation within irrelevant regions, yielding comprehensive and interpretable quality assessment. Moreover, the editing-relevant region localization in BPM can be integrated into image editing approaches to improve editing quality, demonstrating its broad applicability. We verify the effectiveness of the BPM metric on comprehensive instruction-editing data, and the results show the highest alignment with human evaluation compared to existing metrics, indicating its efficacy. Code is available at: https://joyli-x.github.io/BPM/
One Image is Worth a Thousand Words: A Usability Preservable Text-Image Collaborative Erasing Framework
Venue: Conference ICML 2025
Year: 2025

Concept erasing has recently emerged as an effective paradigm to prevent text-to-image diffusion models from generating visually undesirable or even harmful content. However, current removal methods heavily rely on manually crafted text prompts, making it challenging to achieve a high erasure (efficacy) while minimizing the impact on other benign concepts (usability). In this paper, we attribute the limitations to the inherent gap between the text and image modalities, which makes it hard to transfer the intricately entangled concept knowledge from text prompts to the image generation process. To address this, we propose a novel solution by directly integrating visual supervision into the erasure process, introducing the first text-image Collaborative Concept Erasing (Co-Erasing) framework. Specifically, Co-Erasing describes the concept jointly by text prompts and the corresponding undesirable images induced by the prompts, and then reduces the generating probability of the target concept through negative guidance. This approach effectively bypasses the knowledge gap between text and image, significantly enhancing erasure efficacy. Additionally, we design a text-guided image concept refinement strategy that directs the model to focus on visual features most relevant to the specified text concept, minimizing disruption to other benign concepts. Finally, comprehensive experiments suggest that Co-Erasing outperforms state-of-the-art erasure approaches significantly with a better trade-off between efficacy and usability. Codes are available at https://github.com/Ferry-Li/Co-Erasing.
Reasoning-as-Logic-Units: Scaling Test-Time Reasoning in Large Language Models Through Logic Unit Alignment
Venue: Conference ICML 2025
Year: 2025

Chain-of-Thought (CoT) prompting has shown promise in enhancing the reasoning capabilities of large language models (LLMs) by generating natural language (NL) rationales that lead to the final answer. However, it struggles with numerical computation, which has somehow led to the development of program-aided techniques. Despite their potential, a persistent challenge remains: inconsistencies between LLM-reported reasoning steps and the logic in generated programs, which we term ``reasoning hallucinations." This stems from the inherent ambiguities of NL and the statistical nature of LLMs, which often lack rigorous logical coherence. To address this challenge, we propose a novel test-time scaling framework, Reasoning-as-Logic-Units (RaLU), which constructs a more reliable reasoning path by aligning logical units between the generated program and their corresponding NL descriptions. By decomposing the initially generated program into discrete units using static analysis, RaLU engages in an iterative dialogue with the LLM to judge, refine, and explain each unit. A rewind-and-correct mechanism ensures alignment between code statements and task requirements in each unit, ultimately forming a cohesive reasoning path under the program's logic, from which the model reaches a final solution. Our experiments demonstrate that RaLU significantly outperforms existing baselines in mathematical reasoning (GSM8K, MATH) and algorithmic reasoning (HumanEval+, MBPP+), underscoring its potential to advance LLM reasoning and programming by offering enhanced accuracy and interpretability.
BCE vs. CE in Deep Feature Learning
Venue: Conference ICML 2025
Year: 2025

When training classification models, it expects that the learned features are compact within classes, and can well separate different classes. As the dominant loss function for training classification models, minimizing cross-entropy (CE) loss maximizes the compactness and distinctiveness, i.e., reaching neural collapse (NC). The recent works show that binary CE (BCE) performs also well in multi-class tasks. In this paper, we compare BCE and CE in deep feature learning. For the first time, we prove that BCE can also maximize the intra-class compactness and inter-class distinctiveness when reaching its minimum, i.e., leading to NC. We point out that CE measures the relative values of decision scores in the model training, implicitly enhancing the feature properties by classifying samples one-by-one. In contrast, BCE measures the absolute values of decision scores and adjust the positive/negative decision scores across all samples to uniformly high/low levels. Meanwhile, the classifier biases in BCE present a substantial constraint on the decision scores to explicitly enhance the feature properties in the training. The experimental results are aligned with above analysis, and show that BCE could improve the classification and leads to better compactness and distinctiveness among sample features. The codes will be released.
Learning from True-False Labels via Multi-modal Prompt Retrieving
Venue: Conference ICML 2025
Year: 2025

Pre-trained Vision-Language Models (VLMs) exhibit strong zero-shot classification abilities, demonstrating great potential for generating weakly supervised labels. Unfortunately, existing weakly supervised learning methods are short of ability in generating accurate labels via VLMs. In this paper, we propose a novel weakly supervised labeling setting, namely True-False Labels (TFLs) which can achieve high accuracy when generated by VLMs. The TFL indicates whether an instance belongs to the label, which is randomly and uniformly sampled from the candidate label set. Specifically, we theoretically derive a risk-consistent estimator to explore and utilize the conditional probability distribution information of TFLs. Besides, we propose a convolutional-based Multi-modal Prompt Retrieving (MRP) method to bridge the gap between the knowledge of VLMs and target learning tasks. Experimental results demonstrate the effectiveness of the proposed TFL setting and MRP learning method. The code to reproduce the experiments is at https://github.com/Tranquilxu/TMP.
Maximal Update Parametrization and Zero-Shot Hyperparameter Transfer for Fourier Neural Operators
Venue: Conference ICML 2025
Year: 2025

Fourier Neural Operators (FNOs) offer a principled approach for solving complex partial differential equations (PDEs). However, scaling them to handle more complex PDEs requires increasing the number of Fourier modes, which significantly expands the number of model parameters and makes hyperparameter tuning computationally impractical. To address this, we introduce $μ$Transfer-FNO, a zero-shot hyperparameter transfer technique that enables optimal configurations, tuned on smaller FNOs, to be directly applied to billion-parameter FNOs without additional tuning. Building on the Maximal Update Parametrization ($μ$P) framework, we mathematically derive a parametrization scheme that facilitates the transfer of optimal hyperparameters across models with different numbers of Fourier modes in FNOs, which is validated through extensive experiments on various PDEs. Our empirical study shows that Transfer-FNO reduces computational cost for tuning hyperparameters on large FNOs while maintaining or improving accuracy.
LaRA: Benchmarking Retrieval-Augmented Generation and Long-Context LLMs - No Silver Bullet for LC or RAG Routing
Venue: Conference ICML 2025
Year: 2025

Effectively incorporating external knowledge into Large Language Models (LLMs) is crucial for enhancing their capabilities and addressing real-world needs. Retrieval-Augmented Generation (RAG) offers an effective method for achieving this by retrieving the most relevant fragments into LLMs. However, the advancements in context window size for LLMs offer an alternative approach, raising the question of whether RAG remains necessary for effectively handling external knowledge. Several existing studies provide inconclusive comparisons between RAG and long-context (LC) LLMs, largely due to limitations in the benchmark designs. In this paper, we present LaRA, a novel benchmark specifically designed to rigorously compare RAG and LC LLMs. LaRA encompasses 2326 test cases across four practical QA task categories and three types of naturally occurring long texts. Through systematic evaluation of seven open-source and four proprietary LLMs, we find that the optimal choice between RAG and LC depends on a complex interplay of factors, including the model's parameter size, long-text capabilities, context length, task type, and the characteristics of the retrieved chunks. Our findings provide actionable guidelines for practitioners to effectively leverage both RAG and LC approaches in developing and deploying LLM applications. Our code and dataset is provided at: \href{https://github.com/Alibaba-NLP/LaRA}{\textbf{https://github.com/Alibaba-NLP/LaRA}}.
EgoPrivacy: What Your First-Person Camera Says About You?
Venue: Conference ICML 2025
Year: 2025

While the rapid proliferation of wearable cameras has raised significant concerns about egocentric video privacy, prior work has largely overlooked the unique privacy threats posed to the camera wearer. This work investigates the core question: How much privacy information about the camera wearer can be inferred from their first-person view videos? We introduce EgoPrivacy, the first large-scale benchmark for the comprehensive evaluation of privacy risks in egocentric vision. EgoPrivacy covers three types of privacy (demographic, individual, and situational), defining seven tasks that aim to recover private information ranging from fine-grained (e.g., wearer's identity) to coarse-grained (e.g., age group). To further emphasize the privacy threats inherent to egocentric vision, we propose Retrieval-Augmented Attack, a novel attack strategy that leverages ego-to-exo retrieval from an external pool of exocentric videos to boost the effectiveness of demographic privacy attacks. An extensive comparison of the different attacks possible under all threat models is presented, showing that private information of the wearer is highly susceptible to leakage. For instance, our findings indicate that foundation models can effectively compromise wearer privacy even in zero-shot settings by recovering attributes such as identity, scene, gender, and race with 70-80% accuracy. Our code and data are available at https://github.com/williamium3000/ego-privacy.
Geometric Representation Condition Improves Equivariant Molecule Generation
Venue: Conference ICML 2025
Year: 2025

Recent advances in molecular generative models have demonstrated great promise for accelerating scientific discovery, particularly in drug design. However, these models often struggle to generate high-quality molecules, especially in conditional scenarios where specific molecular properties must be satisfied. In this work, we introduce GeoRCG, a general framework to improve molecular generative models by integrating geometric representation conditions with provable theoretical guarantees. We decompose the generation process into two stages: first, generating an informative geometric representation; second, generating a molecule conditioned on the representation. Compared with single-stage generation, the easy-to-generate representation in the first stage guides the second stage generation toward a high-quality molecule in a goal-oriented way. Leveraging EDM and SemlaFlow as base generators, we observe significant quality improvements in unconditional molecule generation on the widely used QM9 and GEOM-DRUG datasets. More notably, in the challenging conditional molecular generation task, our framework achieves an average 50\% performance improvement over state-of-the-art approaches, highlighting the superiority of conditioning on semantically rich geometric representations. Furthermore, with such representation guidance, the number of diffusion steps can be reduced to as small as 100 while largely preserving the generation quality achieved with 1,000 steps, thereby significantly reducing the generation iterations needed. Code is available at https://github.com/GraphPKU/GeoRCG.
InfoCons: Identifying Interpretable Critical Concepts in Point Clouds via Information Theory
Venue: Conference ICML 2025
Year: 2025

Interpretability of point cloud (PC) models becomes imperative given their deployment in safety-critical scenarios such as autonomous vehicles. We focus on attributing PC model outputs to interpretable critical concepts, defined as meaningful subsets of the input point cloud. To enable human-understandable diagnostics of model failures, an ideal critical subset should be *faithful* (preserving points that causally influence predictions) and *conceptually coherent* (forming semantically meaningful structures that align with human perception). We propose InfoCons, an explanation framework that applies information-theoretic principles to decompose the point cloud into 3D concepts, enabling the examination of their causal effect on model predictions with learnable priors. We evaluate InfoCons on synthetic datasets for classification, comparing it qualitatively and quantitatively with four baselines. We further demonstrate its scalability and flexibility on two real-world datasets and in two applications that utilize critical scores of PC.