OpenRaiser/Intern-Atlas huggingface dataset:
How Expressive are Knowledge Graph Foundation Models?
Venue: Conference ICML 2025
Year: 2025

Knowledge Graph Foundation Models (KGFMs) are at the frontier for deep learning on knowledge graphs (KGs), as they can generalize to completely novel knowledge graphs with different relational vocabularies. Despite their empirical success, our theoretical understanding of KGFMs remains very limited. In this paper, we conduct a rigorous study of the expressive power of KGFMs. Specifically, we show that the expressive power of KGFMs directly depends on the motifs that are used to learn the relation representations. We then observe that the most typical motifs used in the existing literature are binary, as the representations are learned based on how pairs of relations interact, which limits the model's expressiveness. As part of our study, we design more expressive KGFMs using richer motifs, which necessitate learning relation representations based on, e.g., how triples of relations interact with each other. Finally, we empirically validate our theoretical findings, showing that the use of richer motifs results in better performance on a wide range of datasets drawn from different domains.
Is Best-of-N the Best of Them? Coverage, Scaling, and Optimality in Inference-Time Alignment
Venue: Conference ICML 2025
Year: 2025

Inference-time computation offers a powerful axis for scaling the performance of language models. However, naively increasing computation in techniques like Best-of-N sampling can lead to performance degradation due to reward hacking. Toward a theoretical understanding of how to best leverage additional computation, we focus on inference-time alignment, which we formalize as the problem of improving the quality of responses drawn from a pre-trained policy, given a prompt of interest and access to an imperfect reward model. We analyze the performance of inference-time alignment algorithms in terms of (i) response quality, and (ii) compute, and provide new results that highlight the importance of the pre-trained policy's coverage over high-quality responses for performance and compute scaling: 1. We show that Best-of-$N$ alignment with an ideal choice for $N$ can achieve optimal performance under stringent notions of coverage, but provably suffers from reward hacking when $N$ is large, and fails to achieve tight guarantees under more realistic coverage conditions. 2. We introduce $\texttt{InferenceTimePessimism}$, a new algorithm which mitigates reward hacking through deliberate use of inference-time compute, implementing the principle of pessimism in the face of uncertainty via rejection sampling; we prove that its performance is optimal and does not degrade with $N$, meaning it is scaling-monotonic. We complement our theoretical results with an experimental evaluation that demonstrate the benefits of $\texttt{InferenceTimePessimism}$ across a variety of tasks and models.
Stochastic Layer-Wise Shuffle for Improving Vision Mamba Training
Venue: Conference ICML 2025
Year: 2025

Recent Vision Mamba (Vim) models exhibit nearly linear complexity in sequence length, making them highly attractive for processing visual data. However, the training methodologies and their potential are still not sufficiently explored. In this paper, we investigate strategies for Vim and propose Stochastic Layer-Wise Shuffle (SLWS), a novel regularization method that can effectively improve the Vim training. Without architectural modifications, this approach enables the non-hierarchical Vim to get leading performance on ImageNet-1K compared with the similar type counterparts. Our method operates through four simple steps per layer: probability allocation to assign layer-dependent shuffle rates, operation sampling via Bernoulli trials, sequence shuffling of input tokens, and order restoration of outputs. SLWS distinguishes itself through three principles: \textit{(1) Plug-and-play:} No architectural modifications are needed, and it is deactivated during inference. \textit{(2) Simple but effective:} The four-step process introduces only random permutations and negligible overhead. \textit{(3) Intuitive design:} Shuffling probabilities grow linearly with layer depth, aligning with the hierarchical semantic abstraction in vision models. Our work underscores the importance of tailored training strategies for Vim models and provides a helpful way to explore their scalability.
VistaDPO: Video Hierarchical Spatial-Temporal Direct Preference Optimization for Large Video Models
Venue: Conference ICML 2025
Year: 2025

Large Video Models (LVMs) built upon Large Language Models (LLMs) have shown promise in video understanding but often suffer from misalignment with human intuition and video hallucination issues. To address these challenges, we introduce VistaDPO, a novel framework for Video Hierarchical Spatial-Temporal Direct Preference Optimization. VistaDPO enhances text-video preference alignment across three hierarchical levels: i) Instance Level, aligning overall video content with responses; ii) Temporal Level, aligning video temporal semantics with event descriptions; and iii) Perceptive Level, aligning spatial objects with language tokens. Given the lack of datasets for fine-grained video-language preference alignment, we construct VistaDPO-7k, a dataset of 7.2K QA pairs annotated with chosen and rejected responses, along with spatial-temporal grounding information such as timestamps, keyframes, and bounding boxes. Extensive experiments on benchmarks such as Video Hallucination, Video QA, and Captioning performance tasks demonstrate that VistaDPO significantly improves the performance of existing LVMs, effectively mitigating video-language misalignment and hallucination. The code and data are available at https://github.com/HaroldChen19/VistaDPO.
X-Transfer Attacks: Towards Super Transferable Adversarial Attacks on CLIP
Venue: Conference ICML 2025
Year: 2025

As Contrastive Language-Image Pre-training (CLIP) models are increasingly adopted for diverse downstream tasks and integrated into large vision-language models (VLMs), their susceptibility to adversarial perturbations has emerged as a critical concern. In this work, we introduce \textbf{X-Transfer}, a novel attack method that exposes a universal adversarial vulnerability in CLIP. X-Transfer generates a Universal Adversarial Perturbation (UAP) capable of deceiving various CLIP encoders and downstream VLMs across different samples, tasks, and domains. We refer to this property as \textbf{super transferability}--a single perturbation achieving cross-data, cross-domain, cross-model, and cross-task adversarial transferability simultaneously. This is achieved through \textbf{surrogate scaling}, a key innovation of our approach. Unlike existing methods that rely on fixed surrogate models, which are computationally intensive to scale, X-Transfer employs an efficient surrogate scaling strategy that dynamically selects a small subset of suitable surrogates from a large search space. Extensive evaluations demonstrate that X-Transfer significantly outperforms previous state-of-the-art UAP methods, establishing a new benchmark for adversarial transferability across CLIP models. The code is publicly available in our \href{https://github.com/HanxunH/XTransferBench}{GitHub repository}.
Geometric and Physical Constraints Synergistically Enhance Neural PDE Surrogates
Venue: Conference ICML 2025
Year: 2025

Neural PDE surrogates can improve the cost-accuracy tradeoff of classical solvers, but often generalize poorly to new initial conditions and accumulate errors over time. Physical and symmetry constraints have shown promise in closing this performance gap, but existing techniques for imposing these inductive biases are incompatible with the staggered grids commonly used in computational fluid dynamics. Here we introduce novel input and output layers that respect physical laws and symmetries on the staggered grids, and for the first time systematically investigate how these constraints, individually and in combination, affect the accuracy of PDE surrogates. We focus on two challenging problems: shallow water equations with closed boundaries and decaying incompressible turbulence. Compared to strong baselines, symmetries and physical constraints consistently improve performance across tasks, architectures, autoregressive prediction steps, accuracy measures, and network sizes. Symmetries are more effective than physical constraints, but surrogates with both performed best, even compared to baselines with data augmentation or pushforward training, while themselves benefiting from the pushforward trick. Doubly-constrained surrogates also generalize better to initial conditions and durations beyond the range of the training data, and more accurately predict real-world ocean currents.
High Probability Bound for Cross-Learning Contextual Bandits with Unknown Context Distributions
Venue: Conference ICML 2025
Year: 2025

Motivated by applications in online bidding and sleeping bandits, we examine the problem of contextual bandits with cross learning, where the learner observes the loss associated with the action across all possible contexts, not just the current round's context. Our focus is on a setting where losses are chosen adversarially, and contexts are sampled i.i.d. from a specific distribution. This problem was first studied by Balseiro et al. (2019), who proposed an algorithm that achieves near-optimal regret under the assumption that the context distribution is known in advance. However, this assumption is often unrealistic. To address this issue, Schneider and Zimmert (2023) recently proposed a new algorithm that achieves nearly optimal expected regret. It is well-known that expected regret can be significantly weaker than high-probability bounds. In this paper, we present a novel, in-depth analysis of their algorithm and demonstrate that it actually achieves near-optimal regret with high probability. There are steps in the original analysis by Schneider and Zimmert (2023) that lead only to an expected bound by nature. In our analysis, we introduce several new insights. Specifically, we make extensive use of the weak dependency structure between different epochs, which was overlooked in previous analyses. Additionally, standard martingale inequalities are not directly applicable, so we refine martingale inequalities to complete our analysis.
Automated Hypothesis Validation with Agentic Sequential Falsifications
Venue: Conference ICML 2025
Year: 2025

Hypotheses are central to information acquisition, decision-making, and discovery. However, many real-world hypotheses are abstract, high-level statements that are difficult to validate directly. This challenge is further intensified by the rise of hypothesis generation from Large Language Models (LLMs), which are prone to hallucination and produce hypotheses in volumes that make manual validation impractical. Here we propose Popper, an agentic framework for rigorous automated validation of free-form hypotheses. Guided by Karl Popper's principle of falsification, Popper validates a hypothesis using LLM agents that design and execute falsification experiments targeting its measurable implications. A novel sequential testing framework ensures strict Type-I error control while actively gathering evidence from diverse observations, whether drawn from existing data or newly conducted procedures. We demonstrate Popper on six domains including biology, economics, and sociology. Popper delivers robust error control, high power, and scalability. Furthermore, compared to human scientists, Popper achieved comparable performance in validating complex biological hypotheses while reducing time by 10 folds, providing a scalable, rigorous solution for hypothesis validation.
How Transformers Learn Regular Language Recognition: A Theoretical Study on Training Dynamics and Implicit Bias
Venue: Conference ICML 2025
Year: 2025

Language recognition tasks are fundamental in natural language processing (NLP) and have been widely used to benchmark the performance of large language models (LLMs). These tasks also play a crucial role in explaining the working mechanisms of transformers. In this work, we focus on two representative tasks in the category of regular language recognition, known as `even pairs' and `parity check', the aim of which is to determine whether the occurrences of certain subsequences in a given sequence are even. Our goal is to explore how a one-layer transformer, consisting of an attention layer followed by a linear layer, learns to solve these tasks by theoretically analyzing its training dynamics under gradient descent. While even pairs can be solved directly by a one-layer transformer, parity check need to be solved by integrating Chain-of-Thought (CoT), either into the inference stage of a transformer well-trained for the even pairs task, or into the training of a one-layer transformer. For both problems, our analysis shows that the joint training of attention and linear layers exhibits two distinct phases. In the first phase, the attention layer grows rapidly, mapping data sequences into separable vectors. In the second phase, the attention layer becomes stable, while the linear layer grows logarithmically and approaches in direction to a max-margin hyperplane that correctly separates the attention layer outputs into positive and negative samples, and the loss decreases at a rate of $O(1/t)$. Our experiments validate those theoretical results.
Can RLHF be More Efficient with Imperfect Reward Models? A Policy Coverage Perspective
Venue: Conference ICML 2025
Year: 2025

Sample efficiency is critical for online Reinforcement Learning from Human Feedback (RLHF). While existing works investigate sample-efficient online exploration strategies, the potential of utilizing misspecified yet relevant reward models to accelerate learning remains underexplored. This paper studies how to transfer knowledge from those imperfect reward models in online RLHF. We start by identifying a novel property due to KL-regularization in the RLHF objective: \emph{a policy's coverability of the optimal policy is captured by its sub-optimality}. Building on this insight, we propose novel transfer learning principles and a theoretical algorithm -- \emph{\textbf{T}ransfer \textbf{P}olicy \textbf{O}ptimization (\textbf{TPO})} -- with provable benefits compared to standard online learning. Empirically, inspired by our theoretical findings, we develop a win-rate-based transfer policy selection strategy with improved computational efficiency. Moreover, our empirical transfer learning technique is modular and can be integrated with various policy optimization methods, such as DPO, IPO and XPO, to further enhance their performance. We validate the effectiveness of our method through experiments on summarization tasks.
OTTER: A Vision-Language-Action Model with Text-Aware Visual Feature Extraction
Venue: Conference ICML 2025
Year: 2025

Vision-Language-Action (VLA) models aim to predict robotic actions based on visual observations and language instructions. Existing approaches require fine-tuning pre-trained visionlanguage models (VLMs) as visual and language features are independently fed into downstream policies, degrading the pre-trained semantic alignments. We propose OTTER, a novel VLA architecture that leverages these existing alignments through explicit, text-aware visual feature extraction. Instead of processing all visual features, OTTER selectively extracts and passes only task-relevant visual features that are semantically aligned with the language instruction to the policy transformer. This allows OTTER to keep the pre-trained vision-language encoders frozen. Thereby, OTTER preserves and utilizes the rich semantic understanding learned from large-scale pre-training, enabling strong zero-shot generalization capabilities. In simulation and real-world experiments, OTTER significantly outperforms existing VLA models, demonstrating strong zeroshot generalization to novel objects and environments. Video, code, checkpoints, and dataset: https://ottervla.github.io/.
Offline-to-Online Reinforcement Learning with Classifier-Free Diffusion Generation
Venue: Conference ICML 2025
Year: 2025

Offline-to-online Reinforcement Learning (O2O RL) aims to perform online fine-tuning on an offline pre-trained policy to minimize costly online interactions. Existing work used offline datasets to generate data that conform to the online data distribution for data augmentation. However, generated data still exhibits a gap with the online data, limiting overall performance. To address this, we propose a new data augmentation approach, Classifier-Free Diffusion Generation (CFDG). Without introducing additional classifier training overhead, CFDG leverages classifier-free guidance diffusion to significantly enhance the generation quality of offline and online data with different distributions. Additionally, it employs a reweighting method to enable more generated data to align with the online data, enhancing performance while maintaining the agent's stability. Experimental results show that CFDG outperforms replaying the two data types or using a standard diffusion model to generate new data. Our method is versatile and can be integrated with existing offline-to-online RL algorithms. By implementing CFDG to popular methods IQL, PEX and APL, we achieve a notable 15% average improvement in empirical performance on the D4RL benchmark such as MuJoCo and AntMaze.
Calibrated Language Models and How to Find Them with Label Smoothing
Venue: Conference ICML 2025
Year: 2025

Recent advances in natural language processing (NLP) have opened up greater opportunities to enable fine-tuned large language models (LLMs) to behave as more powerful interactive agents through improved instruction-following ability. However, understanding how this impacts confidence calibration for reliable model output has not been researched in full. In this work, we examine various open-sourced LLMs, identifying significant calibration degradation after instruction tuning in each. Seeking a practical solution, we look towards label smoothing, which has been shown as an effective method to regularize for overconfident predictions but has yet to be widely adopted in the supervised fine-tuning (SFT) of LLMs. We first provide insight as to why label smoothing is sufficient to maintain calibration throughout the SFT process. However, settings remain where the effectiveness of smoothing is severely diminished, in particular the case of large vocabulary LLMs (LV-LLMs). We posit the cause to stem from the ability to become over-confident, which has a direct relationship with the hidden size and vocabulary size, and justify this theoretically and experimentally. Finally, we address an outstanding issue regarding the memory footprint of the cross-entropy loss computation in the label smoothed loss setting, designing a customized kernel to dramatically reduce memory consumption without sacrificing speed or performance in comparison to existing solutions for non-smoothed losses.
TCP-Diffusion: A Multi-modal Diffusion Model for Global Tropical Cyclone Precipitation Forecasting with Change Awareness
Venue: Conference ICML 2025
Year: 2025

Precipitation from tropical cyclones (TCs) can cause disasters such as flooding, mudslides, and landslides. Predicting such precipitation in advance is crucial, giving people time to prepare and defend against these precipitation-induced disasters. Developing deep learning (DL) rainfall prediction methods offers a new way to predict potential disasters. However, one problem is that most existing methods suffer from cumulative errors and lack physical consistency. Second, these methods overlook the importance of meteorological factors in TC rainfall and their integration with the numerical weather prediction (NWP) model. Therefore, we propose Tropical Cyclone Precipitation Diffusion (TCP-Diffusion), a multi-modal model for global tropical cyclone precipitation forecasting. It forecasts TC rainfall around the TC center for the next 12 hours at 3 hourly resolution based on past rainfall observations and multi-modal environmental variables. Adjacent residual prediction (ARP) changes the training target from the absolute rainfall value to the rainfall trend and gives our model the ability of rainfall change awareness, reducing cumulative errors and ensuring physical consistency. Considering the influence of TC-related meteorological factors and the useful information from NWP model forecasts, we propose a multi-model framework with specialized encoders to extract richer information from environmental variables and results provided by NWP models. The results of extensive experiments show that our method outperforms other DL methods and the NWP method from the European Centre for Medium-Range Weather Forecasts (ECMWF).
Exploring and Mitigating Adversarial Manipulation of Voting-Based Leaderboards
Venue: Conference ICML 2025
Year: 2025

It is now common to evaluate Large Language Models (LLMs) by having humans manually vote to evaluate model outputs, in contrast to typical benchmarks that evaluate knowledge or skill at some particular task. Chatbot Arena, the most popular benchmark of this type, ranks models by asking users to select the better response between two randomly selected models (without revealing which model was responsible for the generations). These platforms are widely trusted as a fair and accurate measure of LLM capabilities. In this paper, we show that if bot protection and other defenses are not implemented, these voting-based benchmarks are potentially vulnerable to adversarial manipulation. Specifically, we show that an attacker can alter the leaderboard (to promote their favorite model or demote competitors) at the cost of roughly a thousand votes (verified in a simulated, offline version of Chatbot Arena). Our attack consists of two steps: first, we show how an attacker can determine which model was used to generate a given reply with more than $95\%$ accuracy; and then, the attacker can use this information to consistently vote for (or against) a target model. Working with the Chatbot Arena developers, we identify, propose, and implement mitigations to improve the robustness of Chatbot Arena against adversarial manipulation, which, based on our analysis, substantially increases the cost of such attacks. Some of these defenses were present before our collaboration, such as bot protection with Cloudflare, malicious user detection, and rate limiting. Others, including reCAPTCHA and login are being integrated to strengthen the security in Chatbot Arena.
Generalizing from SIMPLE to HARD Visual Reasoning: Can We Mitigate Modality Imbalance in VLMs?
Venue: Conference ICML 2025
Year: 2025

Vision Language Models (VLMs) are impressive at visual question answering and image captioning. But they underperform on multi-step visual reasoning -- even compared to LLMs on the same tasks presented in text form -- giving rise to perceptions of modality imbalance or brittleness. Towards a systematic study of such issues, we introduce a synthetic framework for assessing the ability of VLMs to perform algorithmic visual reasoning, comprising three tasks: Table Readout, Grid Navigation, and Visual Analogy. Each has two levels of difficulty, SIMPLE and HARD, and even the SIMPLE versions are difficult for frontier VLMs. We propose strategies for training on the SIMPLE version of tasks that improve performance on the corresponding HARD task, i.e., simple-to-hard (S2H) generalization. This controlled setup, where each task also has an equivalent text-only version, allows a quantification of the modality imbalance and how it is impacted by training strategy. We show that 1) explicit image-to-text conversion is important in promoting S2H generalization on images, by transferring reasoning from text; 2) conversion can be internalized at test time. We also report results of mechanistic study of this phenomenon. We identify measures of gradient alignment that can identify training strategies that promote better S2H generalization. Ablations highlight the importance of chain-of-thought.