OpenRaiser/Intern-Atlas huggingface dataset:
Learning Utilities from Demonstrations in Markov Decision Processes
Venue: Conference ICML 2025
Year: 2025

Our goal is to extract useful knowledge from demonstrations of behavior in sequential decision-making problems. Although it is well-known that humans commonly engage in risk-sensitive behaviors in the presence of stochasticity, most Inverse Reinforcement Learning (IRL) models assume a risk-neutral agent. Beyond introducing model misspecification, these models do not directly capture the risk attitude of the observed agent, which can be crucial in many applications. In this paper, we propose a novel model of behavior in Markov Decision Processes (MDPs) that explicitly represents the agent's risk attitude through a utility function. We then define the Utility Learning (UL) problem as the task of inferring the observed agent's risk attitude, encoded via a utility function, from demonstrations in MDPs, and we analyze the partial identifiability of the agent's utility. Furthermore, we devise two provably efficient algorithms for UL in a finite-data regime, and we analyze their sample complexity. We conclude with proof-of-concept experiments that empirically validate both our model and our algorithms.
Inference-Time Decomposition of Activations (ITDA): A Scalable Approach to Interpreting Large Language Models
Venue: Conference ICML 2025
Year: 2025

Sparse autoencoders (SAEs) are a popular method for decomposing Large Langage Models (LLM) activations into interpretable latents. However, due to their substantial training cost, most academic research uses open-source SAEs which are only available for a restricted set of models of up to 27B parameters. SAE latents are also learned from a dataset of activations, which means they do not transfer between models. Motivated by relative representation similarity measures, we introduce Inference-Time Decomposition of Activations (ITDA) models, an alternative method for decomposing language model activations. To train an ITDA, we greedily construct a dictionary of language model activations on a dataset of prompts, selecting those activations which were worst approximated by matching pursuit on the existing dictionary. ITDAs can be trained in just 1% of the time required for SAEs, using 1% of the data. This allowed us to train ITDAs on Llama-3.1 70B and 405B on a single consumer GPU. ITDAs can achieve similar reconstruction performance to SAEs on some target LLMs, but generally incur a performance penalty. However, ITDA dictionaries enable cross-model comparisons, and a simple Jaccard similarity index on ITDA dictionaries outperforms existing methods like CKA, SVCCA, and relative representation similarity metrics. ITDAs provide a cheap alternative to SAEs where computational resources are limited, or when cross model comparisons are necessary. Code available at https://github.com/pleask/itda.
Generalization Bounds via Meta-Learned Model Representations: PAC-Bayes and Sample Compression Hypernetworks
Venue: Conference ICML 2025
Year: 2025

Both PAC-Bayesian and Sample Compress learning frameworks are instrumental for deriving tight (non-vacuous) generalization bounds for neural networks. We leverage these results in a meta-learning scheme, relying on a hypernetwork that outputs the parameters of a downstream predictor from a dataset input. The originality of our approach lies in the investigated hypernetwork architectures that encode the dataset before decoding the parameters: (1) a PAC-Bayesian encoder that expresses a posterior distribution over a latent space, (2) a Sample Compress encoder that selects a small sample of the dataset input along with a message from a discrete set, and (3) a hybrid between both approaches motivated by a new Sample Compress theorem handling continuous messages. The latter theorem exploits the pivotal information transiting at the encoder-decoder junction in order to compute generalization guarantees for each downstream predictor obtained by our meta-learning scheme.
On the Learnability of Distribution Classes with Adaptive Adversaries
Venue: Conference ICML 2025
Year: 2025

We consider the question of learnability of distribution classes in the presence of adaptive adversaries -- that is, adversaries capable of intercepting the samples requested by a learner and applying manipulations with full knowledge of the samples before passing it on to the learner. This stands in contrast to oblivious adversaries, who can only modify the underlying distribution the samples come from but not their i.i.d.\ nature. We formulate a general notion of learnability with respect to adaptive adversaries, taking into account the budget of the adversary. We show that learnability with respect to additive adaptive adversaries is a strictly stronger condition than learnability with respect to additive oblivious adversaries.
Toward Robust Hyper-Detailed Image Captioning: A Multiagent Approach and Dual Evaluation Metrics for Factuality and Coverage
Venue: Conference ICML 2025
Year: 2025

Multimodal large language models (MLLMs) excel at generating highly detailed captions but often produce hallucinations. Our analysis reveals that existing hallucination detection methods struggle with detailed captions. We attribute this to the increasing reliance of MLLMs on their generated text, rather than the input image, as the sequence length grows. To address this issue, we propose a multiagent approach that leverages LLM-MLLM collaboration to correct given captions. Additionally, we introduce an evaluation framework and a benchmark dataset to facilitate the systematic analysis of detailed captions. Our experiments demonstrate that our proposed evaluation method better aligns with human judgments of factuality than existing metrics and that existing approaches to improve the MLLM factuality may fall short in hyper-detailed image captioning tasks. In contrast, our proposed method significantly enhances the factual accuracy of captions, even improving those generated by GPT-4V. Finally, we highlight a limitation of VQA-centric benchmarking by demonstrating that an MLLM's performance on VQA benchmarks may not correlate with its ability to generate detailed image captions. Our code and data are available at https://github.com/adobe-research/CapMAS.
Are Large Brainwave Foundation Models Capable Yet ? Insights from Fine-Tuning
Venue: Conference ICML 2025
Year: 2025

Foundation Models have demonstrated significant success across various domains in Artificial Intelligence (AI), yet their capabilities for brainwave modeling remain unclear. In this paper, we comprehensively evaluate current Large Brainwave Foundation Models (LBMs) through systematic fine-tuning experiments across multiple Brain-Computer Interface (BCI) benchmark tasks, including memory tasks and sleep stage classification. Our extensive analysis shows that state-of-the-art LBMs achieve only marginal improvements (0.9%-1.2%) over traditional deep architectures while requiring significantly more parameters (millions vs thousands), raising important questions about their efficiency and applicability in BCI contexts. Moreover, through detailed ablation studies and Low-Rank Adaptation (LoRA), we significantly reduce trainable parameters without performance degradation, while demonstrating that architectural and training inefficiencies limit LBMs' current capabilities. Our experiments span both full model fine-tuning and parameter-efficient adaptation techniques, providing insights into optimal training strategies for BCI applications. We pioneer the application of LoRA to LBMs, revealing that performance benefits generally emerge when adapting multiple neural network components simultaneously. These findings highlight the critical need for domain-specific development strategies to advance LBMs, suggesting that current architectures may require redesign to fully leverage the potential of foundation models in brainwave analysis.
Local Manifold Approximation and Projection for Manifold-Aware Diffusion Planning
Venue: Conference ICML 2025
Year: 2025

Recent advances in diffusion-based generative modeling have demonstrated significant promise in tackling long-horizon, sparse-reward tasks by leveraging offline datasets. While these approaches have achieved promising results, their reliability remains inconsistent due to the inherent stochastic risk of producing infeasible trajectories, limiting their applicability in safety-critical applications. We identify that the primary cause of these failures is inaccurate guidance during the sampling procedure, and demonstrate the existence of manifold deviation by deriving a lower bound on the guidance gap. To address this challenge, we propose Local Manifold Approximation and Projection (LoMAP), a training-free method that projects the guided sample onto a low-rank subspace approximated from offline datasets, preventing infeasible trajectory generation. We validate our approach on standard offline reinforcement learning benchmarks that involve challenging long-horizon planning. Furthermore, we show that, as a standalone module, LoMAP can be incorporated into the hierarchical diffusion planner, providing further performance enhancements.
Test-Time Adaptation with Binary Feedback
Venue: Conference ICML 2025
Year: 2025

Deep learning models perform poorly when domain shifts exist between training and test data. Test-time adaptation (TTA) is a paradigm to mitigate this issue by adapting pre-trained models using only unlabeled test samples. However, existing TTA methods can fail under severe domain shifts, while recent active TTA approaches requiring full-class labels are impractical due to high labeling costs. To address this issue, we introduce a new setting of TTA with binary feedback. This setting uses a few binary feedback inputs from annotators to indicate whether model predictions are correct, thereby significantly reducing the labeling burden of annotators. Under the setting, we propose BiTTA, a novel dual-path optimization framework that leverages reinforcement learning to balance binary feedback-guided adaptation on uncertain samples with agreement-based self-adaptation on confident predictions. Experiments show BiTTA achieves 13.3%p accuracy improvements over state-of-the-art baselines, demonstrating its effectiveness in handling severe distribution shifts with minimal labeling effort. The source code is available at https://github.com/taeckyung/BiTTA.
Self-Improving Transformers Overcome Easy-to-Hard and Length Generalization Challenges
Venue: Conference ICML 2025
Year: 2025

Large language models often struggle with length generalization and solving complex problem instances beyond their training distribution. We present a self-improvement approach where models iteratively generate and learn from their own solutions, progressively tackling harder problems while maintaining a standard transformer architecture. Across diverse tasks including arithmetic, string manipulation, and maze solving, self-improving enables models to solve problems far beyond their initial training distribution-for instance, generalizing from 10-digit to 100-digit addition without apparent saturation. We observe that in some cases filtering for correct self-generated examples leads to exponential improvements in out-of-distribution performance across training rounds. Additionally, starting from pretrained models significantly accelerates this self-improvement process for several tasks. Our results demonstrate how controlled weak-to-strong curricula can systematically teach a model logical extrapolation without any changes to the positional embeddings, or the model architecture.
How to Move Your Dragon: Text-to-Motion Synthesis for Large-Vocabulary Objects
Venue: Conference ICML 2025
Year: 2025

Motion synthesis for diverse object categories holds great potential for 3D content creation but remains underexplored due to two key challenges: (1) the lack of comprehensive motion datasets that include a wide range of high-quality motions and annotations, and (2) the absence of methods capable of handling heterogeneous skeletal templates from diverse objects. To address these challenges, we contribute the following: First, we augment the Truebones Zoo dataset, a high-quality animal motion dataset covering over 70 species, by annotating it with detailed text descriptions, making it suitable for text-based motion synthesis. Second, we introduce rig augmentation techniques that generate diverse motion data while preserving consistent dynamics, enabling models to adapt to various skeletal configurations. Finally, we redesign existing motion diffusion models to dynamically adapt to arbitrary skeletal templates, enabling motion synthesis for a diverse range of objects with varying structures. Experiments show that our method learns to generate high-fidelity motions from textual descriptions for diverse and even unseen objects, setting a strong foundation for motion synthesis across diverse object categories and skeletal templates. Qualitative results are available at: $\href{https://t2m4lvo.github.io}{https://t2m4lvo.github.io}$.
Temporal Distance-aware Transition Augmentation for Offline Model-based Reinforcement Learning
Venue: Conference ICML 2025
Year: 2025

The goal of offline reinforcement learning (RL) is to extract a high-performance policy from the fixed datasets, minimizing performance degradation due to out-of-distribution (OOD) samples. Offline model-based RL (MBRL) is a promising approach that ameliorates OOD issues by enriching state-action transitions with augmentations synthesized via a learned dynamics model. Unfortunately, seminal offline MBRL methods often struggle in sparse-reward, long-horizon tasks. In this work, we introduce a novel MBRL framework, dubbed Temporal Distance-Aware Transition Augmentation (TempDATA), that generates augmented transitions in a temporally structured latent space rather than in raw state space. To model long-horizon behavior, TempDATA learns a latent abstraction that captures a temporal distance from both trajectory and transition levels of state space. Our experiments confirm that TempDATA outperforms previous offline MBRL methods and achieves matching or surpassing the performance of diffusion-based trajectory augmentation and goal-conditioned RL on the D4RL AntMaze, FrankaKitchen, CALVIN, and pixel-based FrankaKitchen.
ETTA: Elucidating the Design Space of Text-to-Audio Models
Venue: Conference ICML 2025
Year: 2025

Recent years have seen significant progress in Text-To-Audio (TTA) synthesis, enabling users to enrich their creative workflows with synthetic audio generated from natural language prompts. Despite this progress, the effects of data, model architecture, training objective functions, and sampling strategies on target benchmarks are not well understood. With the purpose of providing a holistic understanding of the design space of TTA models, we set up a large-scale empirical experiment focused on diffusion and flow matching models. Our contributions include: 1) AF-Synthetic, a large dataset of high quality synthetic captions obtained from an audio understanding model; 2) a systematic comparison of different architectural, training, and inference design choices for TTA models; 3) an analysis of sampling methods and their Pareto curves with respect to generation quality and inference speed. We leverage the knowledge obtained from this extensive analysis to propose our best model dubbed Elucidated Text-To-Audio (ETTA). When evaluated on AudioCaps and MusicCaps, ETTA provides improvements over the baselines trained on publicly available data, while being competitive with models trained on proprietary data. Finally, we show ETTA's improved ability to generate creative audio following complex and imaginative captions -- a task that is more challenging than current benchmarks.
Aggregation Buffer: Revisiting DropEdge with a New Parameter Block
Venue: Conference ICML 2025
Year: 2025

We revisit DropEdge, a data augmentation technique for GNNs which randomly removes edges to expose diverse graph structures during training. While being a promising approach to effectively reduce overfitting on specific connections in the graph, we observe that its potential performance gain in supervised learning tasks is significantly limited. To understand why, we provide a theoretical analysis showing that the limited performance of DropEdge comes from the fundamental limitation that exists in many GNN architectures. Based on this analysis, we propose Aggregation Buffer, a parameter block specifically designed to improve the robustness of GNNs by addressing the limitation of DropEdge. Our method is compatible with any GNN model, and shows consistent performance improvements on multiple datasets. Moreover, our method effectively addresses well-known problems such as degree bias or structural disparity as a unifying solution. Code and datasets are available at https://github.com/dooho00/agg-buffer.
GenMol: A Drug Discovery Generalist with Discrete Diffusion
Venue: Conference ICML 2025
Year: 2025

Drug discovery is a complex process that involves multiple stages and tasks. However, existing molecular generative models can only tackle some of these tasks. We present Generalist Molecular generative model (GenMol), a versatile framework that uses only a single discrete diffusion model to handle diverse drug discovery scenarios. GenMol generates Sequential Attachment-based Fragment Embedding (SAFE) sequences through non-autoregressive bidirectional parallel decoding, thereby allowing the utilization of a molecular context that does not rely on the specific token ordering while having better sampling efficiency. GenMol uses fragments as basic building blocks for molecules and introduces fragment remasking, a strategy that optimizes molecules by regenerating masked fragments, enabling effective exploration of chemical space. We further propose molecular context guidance (MCG), a guidance method tailored for masked discrete diffusion of GenMol. GenMol significantly outperforms the previous GPT-based model in de novo generation and fragment-constrained generation, and achieves state-of-the-art performance in goal-directed hit generation and lead optimization. These results demonstrate that GenMol can tackle a wide range of drug discovery tasks, providing a unified and versatile approach for molecular design. Our code is available at https://github.com/NVIDIA-Digital-Bio/genmol.
On the Similarities of Embeddings in Contrastive Learning
Venue: Conference ICML 2025
Year: 2025

Contrastive learning operates on a simple yet effective principle: Embeddings of positive pairs are pulled together, while those of negative pairs are pushed apart. In this paper, we propose a unified framework for understanding contrastive learning through the lens of cosine similarity, and present two key theoretical insights derived from this framework. First, in full-batch settings, we show that perfect alignment of positive pairs is unattainable when negative-pair similarities fall below a threshold, and this misalignment can be mitigated by incorporating within-view negative pairs into the objective. Second, in mini-batch settings, smaller batch sizes induce stronger separation among negative pairs in the embedding space, i.e., higher variance in their similarities, which in turn degrades the quality of learned representations compared to full-batch settings. To address this, we propose an auxiliary loss that reduces the variance of negative-pair similarities in mini-batch settings. Empirical results show that incorporating the proposed loss improves performance in small-batch settings.
Bayesian Neural Scaling Law Extrapolation with Prior-Data Fitted Networks
Venue: Conference ICML 2025
Year: 2025

Scaling has been a major driver of recent advancements in deep learning. Numerous empirical studies have found that scaling laws often follow the power-law and proposed several variants of power-law functions to predict the scaling behavior at larger scales. However, existing methods mostly rely on point estimation and do not quantify uncertainty, which is crucial for real-world applications involving decision-making problems such as determining the expected performance improvements achievable by investing additional computational resources. In this work, we explore a Bayesian framework based on Prior-data Fitted Networks (PFNs) for neural scaling law extrapolation. Specifically, we design a prior distribution that enables the sampling of infinitely many synthetic functions resembling real-world neural scaling laws, allowing our PFN to meta-learn the extrapolation. We validate the effectiveness of our approach on real-world neural scaling laws, comparing it against both the existing point estimation methods and Bayesian approaches. Our method demonstrates superior performance, particularly in data-limited scenarios such as Bayesian active learning, underscoring its potential for reliable, uncertainty-aware extrapolation in practical applications.
SAFE: Finding Sparse and Flat Minima to Improve Pruning
Venue: Conference ICML 2025
Year: 2025

Sparsifying neural networks often suffers from seemingly inevitable performance degradation, and it remains challenging to restore the original performance despite much recent progress. Motivated by recent studies in robust optimization, we aim to tackle this problem by finding subnetworks that are both sparse and flat at the same time. Specifically, we formulate pruning as a sparsity-constrained optimization problem where flatness is encouraged as an objective. We solve it explicitly via an augmented Lagrange dual approach and extend it further by proposing a generalized projection operation, resulting in novel pruning methods called SAFE and its extension, SAFE$^+$. Extensive evaluations on standard image classification and language modeling tasks reveal that SAFE consistently yields sparse networks with improved generalization performance, which compares competitively to well-established baselines. In addition, SAFE demonstrates resilience to noisy data, making it well-suited for real-world conditions.
ELITE: Enhanced Language-Image Toxicity Evaluation for Safety
Venue: Conference ICML 2025
Year: 2025

Current Vision Language Models (VLMs) remain vulnerable to malicious prompts that induce harmful outputs. Existing safety benchmarks for VLMs primarily rely on automated evaluation methods, but these methods struggle to detect implicit harmful content or produce inaccurate evaluations. Therefore, we found that existing benchmarks have low levels of harmfulness, ambiguous data, and limited diversity in image-text pair combinations. To address these issues, we propose the ELITE benchmark, a high-quality safety evaluation benchmark for VLMs, underpinned by our enhanced evaluation method, the ELITE evaluator. The ELITE evaluator explicitly incorporates a toxicity score to accurately assess harmfulness in multimodal contexts, where VLMs often provide specific, convincing, but unharmful descriptions of images. We filter out ambiguous and low-quality image-text pairs from existing benchmarks using the ELITE evaluator and generate diverse combinations of safe and unsafe image-text pairs. Our experiments demonstrate that the ELITE evaluator achieves superior alignment with human evaluations compared to prior automated methods, and the ELITE benchmark offers enhanced benchmark quality and diversity. By introducing ELITE, we pave the way for safer, more robust VLMs, contributing essential tools for evaluating and mitigating safety risks in real-world applications.