OpenRaiser/Intern-Atlas huggingface dataset:
Random Registers for Cross-Domain Few-Shot Learning
Venue: Conference ICML 2025
Year: 2025

Cross-domain few-shot learning (CDFSL) aims to transfer knowledge from a data-sufficient source domain to data-scarce target domains. Although Vision Transformer (ViT) has shown superior capability in many vision tasks, its transferability against huge domain gaps in CDFSL is still under-explored. In this paper, we find an intriguing phenomenon: during the source-domain training, prompt tuning, as a common way to train ViT, could be harmful for the generalization of ViT in target domains, but setting them to random noises (i.e., random registers) could consistently improve target-domain performance. We then delve into this phenomenon for an interpretation. We find that learnable prompts capture domain information during the training on the source dataset, which views irrelevant visual patterns as vital cues for recognition. This can be viewed as a kind of overfitting and increases the sharpness of the loss landscapes. In contrast, random registers are essentially a novel way of perturbing attention for the sharpness-aware minimization, which helps the model find a flattened minimum in loss landscapes, increasing the transferability. Based on this phenomenon and interpretation, we further propose a simple but effective approach for CDFSL to enhance the perturbation on attention maps by adding random registers on the semantic regions of image tokens, improving the effectiveness and efficiency of random registers. Extensive experiments on four benchmarks validate our rationale and state-of-the-art performance. Codes and models are available at https://github.com/shuaiyi308/REAP.
From Debate to Equilibrium: Belief‑Driven Multi‑Agent LLM Reasoning via Bayesian Nash Equilibrium
Venue: Conference ICML 2025
Year: 2025

Multi-agent frameworks can substantially boost the reasoning power of large language models (LLMs), but they typically incur heavy computational costs and lack convergence guarantees. To overcome these challenges, we recast multi-LLM coordination as an incomplete-information game and seek a Bayesian Nash equilibrium (BNE), in which each agent optimally responds to its probabilistic beliefs about the strategies of others. We introduce Efficient Coordination via Nash Equilibrium (ECON), a hierarchical reinforcement-learning paradigm that marries distributed reasoning with centralized final output. Under ECON, each LLM independently selects responses that maximize its expected reward, conditioned on its beliefs about co-agents, without requiring costly inter-agent exchanges. We mathematically prove that ECON attains a markedly tighter regret bound than non-equilibrium multi-agent schemes. Empirically, ECON outperforms existing multi-LLM approaches by 11.2% on average across six benchmarks spanning complex reasoning and planning tasks. Further experiments demonstrate ECON's ability to flexibly incorporate additional models, confirming its scalability and paving the way toward larger, more powerful multi-LLM ensembles. The code is publicly available at: https://github.com/tmlr-group/ECON.
Trajectory World Models for Heterogeneous Environments
Venue: Conference ICML 2025
Year: 2025

Heterogeneity in sensors and actuators across environments poses a significant challenge to building large-scale pre-trained world models on top of this low-dimensional sensor information. In this work, we explore pre-training world models for heterogeneous environments by addressing key transfer barriers in both data diversity and model flexibility. We introduce UniTraj, a unified dataset comprising over one million trajectories from 80 environments, designed to scale data while preserving critical diversity. Additionally, we propose TrajWorld, a novel architecture capable of flexibly handling varying sensor and actuator information and capturing environment dynamics in-context. Pre-training TrajWorld on UniTraj yields substantial gains in transition prediction, achieves a new state-of-the-art for off-policy evaluation, and also delivers superior online performance of model predictive control. To the best of our knowledge, this work, for the first time, demonstrates the transfer benefits of world models across heterogeneous and complex control environments. Code and data are available at https://github.com/thuml/TrajWorld.
Constrain Alignment with Sparse Autoencoders
Venue: Conference ICML 2025
Year: 2025

The alignment of large language models (LLMs) with human preferences remains a key challenge. While post-training techniques like Reinforcement Learning from Human Feedback (RLHF) and Direct Preference Optimization (DPO) have achieved notable success, they often introduce computational inefficiencies and training instability. In this paper, we propose Feature-level constrained Preference Optimization (FPO), a novel method designed to simplify the alignment process while ensuring stability. FPO leverages pre-trained Sparse Autoencoders (SAEs) and introduces feature-level constraints, allowing for efficient, sparsity-enforced alignment. Our approach enjoys efficiency by using sparse features activated in a well-trained sparse autoencoder and the quality of sequential KL divergence by using the feature-level offline reference. Experimental results on benchmark datasets demonstrate that FPO achieves a 5.08% absolute improvement in win rate with much lower computational cost compared to state-of-the-art baselines, making it a promising solution for efficient and controllable LLM alignments.
From Feature Interaction to Feature Generation: A Generative Paradigm of CTR Prediction Models
Venue: Conference ICML 2025
Year: 2025

Click-Through Rate (CTR) prediction, a core task in recommendation systems, aims to estimate the probability of users clicking on items. Existing models predominantly follow a discriminative paradigm, which relies heavily on explicit interactions between raw ID embeddings. However, this paradigm inherently renders them susceptible to two critical issues: embedding dimensional collapse and information redundancy, stemming from the over-reliance on feature interactions \emph{over raw ID embeddings}. To address these limitations, we propose a novel \emph{Supervised Feature Generation (SFG)} framework, \emph{shifting the paradigm from discriminative ``feature interaction" to generative ``feature generation"}. Specifically, SFG comprises two key components: an \emph{Encoder} that constructs hidden embeddings for each feature, and a \emph{Decoder} tasked with regenerating the feature embeddings of all features from these hidden representations. Unlike existing generative approaches that adopt self-supervised losses, we introduce a supervised loss to utilize the supervised signal, \ie, click or not, in the CTR prediction task. This framework exhibits strong generalizability: it can be seamlessly integrated with most existing CTR models, reformulating them under the generative paradigm. Extensive experiments demonstrate that SFG consistently mitigates embedding collapse and reduces information redundancy, while yielding substantial performance gains across various datasets and base models. The code is available at https://github.com/USTC-StarTeam/GE4Rec.
TraceGrad: a Framework Learning Expressive SO(3)-equivariant Non-linear Representations for Electronic-Structure Hamiltonian Prediction
Venue: Conference ICML 2025
Year: 2025

We propose a framework to combine strong non-linear expressiveness with strict SO(3)-equivariance in prediction of the electronic-structure Hamiltonian, by exploring the mathematical relationships between SO(3)-invariant and SO(3)-equivariant quantities and their representations. The proposed framework, called TraceGrad, first constructs theoretical SO(3)-invariant trace quantities derived from the Hamiltonian targets, and use these invariant quantities as supervisory labels to guide the learning of high-quality SO(3)-invariant features. Given that SO(3)-invariance is preserved under non-linear operations, the learning of invariant features can extensively utilize non-linear mappings, thereby fully capturing the non-linear patterns inherent in physical systems. Building on this, we propose a gradient-based mechanism to induce SO(3)-equivariant encodings of various degrees from the learned SO(3)-invariant features. This mechanism can incorporate powerful non-linear expressive capabilities into SO(3)-equivariant features with consistency of physical dimensions to the regression targets, while theoretically preserving equivariant properties, establishing a strong foundation for predicting Hamiltonian. Our method achieves state-of-the-art performance in prediction accuracy across eight challenging benchmark databases on Hamiltonian prediction. Experimental results demonstrate that this approach not only improves the accuracy of Hamiltonian prediction but also significantly enhances the prediction for downstream physical quantities, and also markedly improves the acceleration performance for the traditional Density Functional Theory algorithms.
A Recipe for Causal Graph Regression: Confounding Effects Revisited
Venue: Conference ICML 2025
Year: 2025

Through recognizing causal subgraphs, causal graph learning (CGL) has risen to be a promising approach for improving the generalizability of graph neural networks under out-of-distribution (OOD) scenarios. However, the empirical successes of CGL techniques are mostly exemplified in classification settings, while regression tasks, a more challenging setting in graph learning, are overlooked. We thus devote this work to tackling causal graph regression (CGR); to this end we reshape the processing of confounding effects in existing CGL studies, which mainly deal with classification. Specifically, we reflect on the predictive power of confounders in graph-level regression, and generalize classification-specific causal intervention techniques to regression through a lens of contrastive learning. Extensive experiments on graph OOD benchmarks validate the efficacy of our proposals for CGR. The model implementation and the code are provided on https://github.com/causal-graph/CGR.
Which Attention Heads Matter for In-Context Learning?
Venue: Conference ICML 2025
Year: 2025

Large language models (LLMs) exhibit impressive in-context learning (ICL) capability, enabling them to perform new tasks using only a few demonstrations in the prompt. Two different mechanisms have been proposed to explain ICL: induction heads that find and copy relevant tokens, and function vector (FV) heads whose activations compute a latent encoding of the ICL task. To better understand which of the two distinct mechanisms drives ICL, we study and compare induction heads and FV heads in 12 language models. Through detailed ablations, we discover that few-shot ICL performance depends primarily on FV heads, especially in larger models. In addition, we uncover that FV and induction heads are connected: many FV heads start as induction heads during training before transitioning to the FV mechanism. This leads us to speculate that induction facilitates learning the more complex FV mechanism that ultimately drives ICL.
CFP-Gen: Combinatorial Functional Protein Generation via Diffusion Language Models
Venue: Conference ICML 2025
Year: 2025

Existing PLMs generate protein sequences based on a single-condition constraint from a specific modality, struggling to simultaneously satisfy multiple constraints across different modalities. In this work, we introduce CFP-Gen, a novel diffusion language model for Combinatorial Functional Protein GENeration. CFP-Gen facilitates the de novo protein design by integrating multimodal conditions with functional, sequence, and structural constraints. Specifically, an Annotation-Guided Feature Modulation (AGFM) module is introduced to dynamically adjust the protein feature distribution based on composable functional annotations, e.g., GO terms, IPR domains and EC numbers. Meanwhile, the Residue-Controlled Functional Encoding (RCFE) module captures residue-wise interaction to ensure more precise control. Additionally, off-the-shelf 3D structure encoders can be seamlessly integrated to impose geometric constraints. We demonstrate that CFP-Gen enables high-throughput generation of novel proteins with functionality comparable to natural proteins, while achieving a high success rate in designing multifunctional proteins. Code and data available at https://github.com/yinjunbo/cfpgen.
Interpreting the Repeated Token Phenomenon in Large Language Models
Venue: Conference ICML 2025
Year: 2025

Large Language Models (LLMs), despite their impressive capabilities, often fail to accurately repeat a single word when prompted to, and instead output unrelated text. This unexplained failure mode represents a vulnerability, allowing even end-users to diverge models away from their intended behavior. We aim to explain the causes for this phenomenon and link it to the concept of ``attention sinks'', an emergent LLM behavior crucial for fluency, in which the initial token receives disproportionately high attention scores. Our investigation identifies the neural circuit responsible for attention sinks and shows how long repetitions disrupt this circuit. We extend this finding to other non-repeating sequences that exhibit similar circuit disruptions. To address this, we propose a targeted patch that effectively resolves the issue without negatively impacting the model's overall performance. This study provides a mechanistic explanation for an LLM vulnerability, demonstrating how interpretability can diagnose and address issues, and offering insights that pave the way for more secure and reliable models.
World Model Implanting for Test-time Adaptation of Embodied Agents
Venue: Conference ICML 2025
Year: 2025

In embodied AI, a persistent challenge is enabling agents to robustly adapt to novel domains without requiring extensive data collection or retraining. To address this, we present a world model implanting framework (WorMI) that combines the reasoning capabilities of large language models (LLMs) with independently learned, domain-specific world models through test-time composition. By allowing seamless implantation and removal of the world models, the embodied agent's policy achieves and maintains cross-domain adaptability. In the WorMI framework, we employ a prototype-based world model retrieval approach, utilizing efficient trajectory-based abstract representation matching, to incorporate relevant models into test-time composition. We also develop a world-wise compound attention method that not only integrates the knowledge from the retrieved world models but also aligns their intermediate representations with the reasoning model's representation within the agent's policy. This framework design effectively fuses domain-specific knowledge from multiple world models, ensuring robust adaptation to unseen domains. We evaluate our WorMI on the VirtualHome and ALFWorld benchmarks, demonstrating superior zero-shot and few-shot performance compared to several LLM-based approaches across a range of unseen domains. These results highlight the frameworks potential for scalable, real-world deployment in embodied agent scenarios where adaptability and data efficiency are essential.
Understanding Sharpness Dynamics in NN Training with a Minimalist Example: The Effects of Dataset Difficulty, Depth, Stochasticity, and More
Venue: Conference ICML 2025
Year: 2025

When training deep neural networks with gradient descent, sharpness often increases -- a phenomenon known as progressive sharpening -- before saturating at the edge of stability. Although commonly observed in practice, the underlying mechanisms behind progressive sharpening remain poorly understood. In this work, we study this phenomenon using a minimalist model: a deep linear network with a single neuron per layer. We show that this simple model effectively captures the sharpness dynamics observed in recent empirical studies, offering a simple testbed to better understand neural network training. Moreover, we theoretically analyze how dataset properties, network depth, stochasticity of optimizers, and step size affect the degree of progressive sharpening in the minimalist model. We then empirically demonstrate how these theoretical insights extend to practical scenarios. This study offers a deeper understanding of sharpness dynamics in neural network training, highlighting the interplay between depth, training data, and optimizers.
Learning Attribute-Aware Hash Codes for Fine-Grained Image Retrieval via Query Optimization
Venue: Conference ICML 2025
Year: 2025

Fine-grained hashing has become a powerful solution for rapid and efficient image retrieval, particularly in scenarios requiring high discrimination between visually similar categories. To enable each hash bit to correspond to specific visual attributes, we propoe a novel method that harnesses learnable queries for attribute-aware hash codes learning. This method deploys a tailored set of queries to capture and represent nuanced attribute-level information within the hashing process, thereby enhancing both the interpretability and relevance of each hash bit. Building on this query-based optimization framework, we incorporate an auxiliary branch to help alleviate the challenges of complex landscape optimization often encountered with low-bit hash codes. This auxiliary branch models high-order attribute interactions, reinforcing the robustness and specificity of the generated hash codes. Experimental results on benchmark datasets demonstrate that our method generates attribute-aware hash codes and consistently outperforms state-of-the-art techniques in retrieval accuracy and robustness, especially for low-bit hash codes, underscoring its potential in fine-grained image hashing tasks.
ConfPO: Exploiting Policy Model Confidence for Critical Token Selection in Preference Optimization
Venue: Conference ICML 2025
Year: 2025

We introduce ConfPO, a method for preference learning in Large Language Models (LLMs) that identifies and optimizes preference-critical tokens based solely on the training policy's confidence, without requiring any auxiliary models or compute. Unlike prior Direct Alignment Algorithms (DAAs) such as Direct Preference Optimization (DPO), which uniformly adjust all token probabilities regardless of their relevance to preference, ConfPO focuses optimization on the most impactful tokens. This targeted approach improves alignment quality while mitigating overoptimization (i.e., reward hacking) by using the KL divergence budget more efficiently. In contrast to recent token-level methods that rely on credit-assignment models or AI annotators, raising concerns about scalability and reliability, ConfPO is simple, lightweight, and model-free. Experimental results on challenging alignment benchmarks, including AlpacaEval 2 and Arena-Hard, demonstrate that ConfPO consistently outperforms uniform DAAs across various LLMs, delivering better alignment with zero additional computational overhead.
Test-time Correlation Alignment
Venue: Conference ICML 2025
Year: 2025

Deep neural networks often degrade under distribution shifts. Although domain adaptation offers a solution, privacy constraints often prevent access to source data, making Test-Time Adaptation (TTA, which adapts using only unlabeled test data) increasingly attractive. However, current TTA methods still face practical challenges: (1) a primary focus on instance-wise alignment, overlooking CORrelation ALignment (CORAL) due to missing source correlations; (2) complex backpropagation operations for model updating, resulting in overhead computation and (3) domain forgetting. To address these challenges, we provide a theoretical analysis to investigate the feasibility of Test-time Correlation Alignment (TCA), demonstrating that correlation alignment between high-certainty instances and test instances can enhance test performances with a theoretical guarantee. Based on this, we propose two simple yet effective algorithms: LinearTCA and LinearTCA+. LinearTCA applies a simple linear transformation to achieve both instance and correlation alignment without additional model updates, while LinearTCA+ serves as a plug-and-play module that can easily boost existing TTA methods. Extensive experiments validate our theoretical insights and show that TCA methods significantly outperforms baselines across various tasks, benchmarks and backbones. Notably, LinearTCA achieves higher accuracy with only 4% GPU memory and 0.6% computation time compared to the best TTA baseline. It also outperforms existing methods on CLIP over 1.86%.
Maximum Total Correlation Reinforcement Learning
Venue: Conference ICML 2025
Year: 2025

Simplicity is a powerful inductive bias. In reinforcement learning, regularization is used for simpler policies, data augmentation for simpler representations, and sparse reward functions for simpler objectives, all that, with the underlying motivation to increase generalizability and robustness by focusing on the essentials. Supplementary to these techniques, we investigate how to promote simple behavior throughout the episode. To that end, we introduce a modification of the reinforcement learning problem that additionally maximizes the total correlation within the induced trajectories. We propose a practical algorithm that optimizes all models, including policy and state representation, based on a lower-bound approximation. In simulated robot environments, our method naturally generates policies that induce periodic and compressible trajectories, and that exhibit superior robustness to noise and changes in dynamics compared to baseline methods, while also improving performance in the original tasks.
Sum-of-Parts: Self-Attributing Neural Networks with End-to-End Learning of Feature Groups
Venue: Conference ICML 2025
Year: 2025

Self-attributing neural networks (SANNs) present a potential path towards interpretable models for high-dimensional problems, but often face significant trade-offs in performance. In this work, we formally prove a lower bound on errors of per-feature SANNs, whereas group-based SANNs can achieve zero error and thus high performance. Motivated by these insights, we propose Sum-of-Parts (SOP), a framework that transforms any differentiable model into a group-based SANN, where feature groups are learned end-to-end without group supervision. SOP achieves state-of-the-art performance for SANNs on vision and language tasks, and we validate that the groups are interpretable on a range of quantitative and semantic metrics. We further validate the utility of SOP explanations in model debugging and cosmological scientific discovery. Our code is available at https://github.com/BrachioLab/sop
Radio: Rate-Distortion Optimization for Large Language Model Compression
Venue: Conference ICML 2025
Year: 2025

In recent years, the compression of large language models (LLMs) has emerged as a key problem in facilitating LLM deployment on resource-limited devices, reducing compute costs, and mitigating the environmental footprint due to large-scale AI infrastructure. Here, we establish the foundations of LLM quantization from a rate-distortion theory perspective and propose a quantization technique based on simple rate-distortion optimization. Our technique scales to models containing hundreds of billions of weight parameters and offers users the flexibility to compress models, post-training, to a model size or accuracy specified by the user.