OpenRaiser/Intern-Atlas huggingface dataset:
Foundation Molecular Grammar: Multi-Modal Foundation Models Induce Interpretable Molecular Graph Languages
Venue: Conference ICML 2025
Year: 2025

Recent data-efficient molecular generation approaches exploit graph grammars to introduce interpretability into the generative models. However, grammar learning therein relies on expert annotation or unreliable heuristics for algorithmic inference. We propose Foundation Molecular Grammar (FMG), which leverages multi-modal foundation models (MMFMs) to induce an interpretable molecular language. By exploiting the chemical knowledge of an MMFM, FMG renders molecules as images, describes them as text, and aligns information across modalities using prompt learning. FMG can be used as a drop-in replacement for the prior grammar learning approaches in molecular generation and property prediction. We show that FMG not only excels in synthesizability, diversity, and data efficiency but also offers built-in chemical interpretability for automated molecular discovery workflows. Code is available at https://github.com/shiningsunnyday/induction.
Right Time to Learn: Promoting Generalization via Bio-inspired Spacing Effect in Knowledge Distillation
Venue: Conference ICML 2025
Year: 2025

Knowledge distillation (KD) is a powerful strategy for training deep neural networks (DNNs). Although it was originally proposed to train a more compact "student" model from a large "teacher" model, many recent efforts have focused on adapting it to promote generalization of the model itself, such as online KD and self KD. Here, we propose an accessible and compatible strategy named Spaced KD to improve the effectiveness of both online KD and self KD, in which the student model distills knowledge from a teacher model trained with a space interval ahead. This strategy is inspired by a prominent theory named spacing effect in biological learning and memory, positing that appropriate intervals between learning trials can significantly enhance learning performance. With both theoretical and empirical analyses, we demonstrate that the benefits of the proposed Spaced KD stem from convergence to a flatter loss landscape during stochastic gradient descent (SGD). We perform extensive experiments to validate the effectiveness of Spaced KD in improving the learning performance of DNNs (e.g., the performance gain is up to 2.31% and 3.34% on Tiny-ImageNet over online KD and self KD, respectively). Our codes have been released on github https://github.com/SunGL001/Spaced-KD.
Idiosyncrasies in Large Language Models
Venue: Conference ICML 2025
Year: 2025

In this work, we unveil and study idiosyncrasies in Large Language Models (LLMs) -- unique patterns in their outputs that can be used to distinguish the models. To do so, we consider a simple classification task: given a particular text output, the objective is to predict the source LLM that generates the text. We evaluate this synthetic task across various groups of LLMs and find that simply fine-tuning text embedding models on LLM-generated texts yields excellent classification accuracy. Notably, we achieve 97.1% accuracy on held-out validation data in the five-way classification problem involving ChatGPT, Claude, Grok, Gemini, and DeepSeek. Our further investigation reveals that these idiosyncrasies are rooted in word-level distributions. These patterns persist even when the texts are rewritten, translated, or summarized by an external LLM, suggesting that they are also encoded in the semantic content. Additionally, we leverage LLM as judges to generate detailed, open-ended descriptions of each model's idiosyncrasies. Finally, we discuss the broader implications of our findings, including training on synthetic data, inferring model similarity, and robust evaluation of LLMs. Code is available at https://github.com/locuslab/llm-idiosyncrasies.
video-SALMONN-o1: Reasoning-enhanced Audio-visual Large Language Model
Venue: Conference ICML 2025
Year: 2025

While recent advancements in reasoning optimization have significantly enhanced the capabilities of large language models (LLMs), existing efforts to improve reasoning have been limited to solving mathematical problems and focusing on visual graphical inputs, neglecting broader applications in general video understanding.This paper proposes video-SALMONN-o1, the first open-source reasoning-enhanced audio-visual LLM designed for general video understanding tasks. To enhance its reasoning abilities, we develop a reasoning-intensive dataset featuring challenging audio-visual questions with step-by-step solutions. We also propose process direct preference optimization (pDPO), which leverages contrastive step selection to achieve efficient step-level reward modelling tailored for multimodal inputs. Additionally, we introduce RivaBench, the first reasoning-intensive video understanding benchmark, featuring over 4,000 high-quality, expert-curated question-answer pairs across scenarios such as standup comedy, academic presentations, and synthetic video detection. video-SALMONN-o1 achieves 3-8% accuracy improvements over the LLaVA-OneVision baseline across different video reasoning benchmarks. Besides, pDPO achieves 6-8% improvements compared to the supervised fine-tuning model on RivaBench. Enhanced reasoning enables video-SALMONN-o1 zero-shot synthetic video detection capabilities.
CASE-Bench: Context-Aware SafEty Benchmark for Large Language Models
Venue: Conference ICML 2025
Year: 2025

Aligning large language models (LLMs) with human values is essential for their safe deployment and widespread adoption. Current LLM safety benchmarks often focus solely on the refusal of individual problematic queries, which overlooks the importance of the context where the query occurs and may cause undesired refusal of queries under safe contexts that diminish user experience. Addressing this gap, we introduce CASE-Bench, a Context-Aware SafEty Benchmark that integrates context into safety assessments of LLMs. CASE-Bench assigns distinct, formally described contexts to categorized queries based on Contextual Integrity theory. Additionally, in contrast to previous studies which mainly rely on majority voting from just a few annotators, we recruited a sufficient number of annotators necessary to ensure the detection of statistically significant differences among the experimental conditions based on power analysis. Our extensive analysis using CASE-Bench on various open-source and commercial LLMs reveals a substantial and significant influence of context on human judgments (p<0.0001 from a z-test), underscoring the necessity of context in safety evaluations. We also identify notable mismatches between human judgments and LLM responses, particularly in commercial models within safe contexts.
No Soundness in the Real World: On the Challenges of the Verification of Deployed Neural Networks
Venue: Conference ICML 2025
Year: 2025

The ultimate goal of verification is to guarantee the safety of deployed neural networks. Here, we claim that all the state-of-the-art verifiers we are aware of fail to reach this goal. Our key insight is that theoretical soundness (bounding the full-precision output while computing with floating point) does not imply practical soundness (bounding the floating point output in a potentially stochastic environment). We prove this observation for the approaches that are currently used to achieve provable theoretical soundness, such as interval analysis and its variants. We also argue that achieving practical soundness is significantly harder computationally. We support our claims empirically as well by evaluating several well-known verification methods. To mislead the verifiers, we create adversarial networks that detect and exploit features of the deployment environment, such as the order and precision of floating point operations. We demonstrate that all the tested verifiers are vulnerable to our new deployment-specific attacks, which proves that they are not practically sound.
Improving Continual Learning Performance and Efficiency with Auxiliary Classifiers
Venue: Conference ICML 2025
Year: 2025

Continual learning is crucial for applying machine learning in challenging, dynamic, and often resource-constrained environments. However, catastrophic forgetting - overwriting previously learned knowledge when new information is acquired - remains a major challenge. In this work, we examine the intermediate representations in neural network layers during continual learning and find that such representations are less prone to forgetting, highlighting their potential to accelerate computation. Motivated by these findings, we propose to use auxiliary classifiers(ACs) to enhance performance and demonstrate that integrating ACs into various continual learning methods consistently improves accuracy across diverse evaluation settings, yielding an average 10% relative gain. We also leverage the ACs to reduce the average cost of the inference by 10-60% without compromising accuracy, enabling the model to return the predictions before computing all the layers. Our approach provides a scalable and efficient solution for continual learning.
Selective Response Strategies for GenAI
Venue: Conference ICML 2025
Year: 2025

The rise of Generative AI (GenAI) has significantly impacted human-based forums like Stack Overflow, which are essential for generating high-quality data. This creates a negative feedback loop, hindering the development of GenAI systems, which rely on such data to provide accurate responses. In this paper, we provide a possible remedy: A novel strategy we call selective response. Selective response implies that GenAI could strategically provide inaccurate (or conservative) responses to queries involving emerging topics and novel technologies, thereby driving users to use human-based forums like Stack Overflow. We show that selective response can potentially have a compounding effect on the data generation process, increasing both GenAI's revenue and user welfare in the long term. From an algorithmic perspective, we propose an approximately optimal approach to maximize GenAI's revenue under social welfare constraints. From a regulatory perspective, we derive sufficient and necessary conditions for selective response to improve welfare improvements.
Training a Generally Curious Agent
Venue: Conference ICML 2025
Year: 2025

Efficient exploration is essential for intelligent systems interacting with their environment, but existing language models often fall short in scenarios that require strategic information gathering. In this paper, we present Paprika, a fine-tuning approach that enables language models to develop general decision-making capabilities that are not confined to particular environments. By training on synthetic interaction data from different tasks that require diverse strategies, Paprika teaches models to explore and adapt their behavior on a new task based on environment feedback in-context without more gradient updates. Experimental results show that models fine-tuned with Paprika can effectively transfer their learned decision-making capabilities to entirely unseen tasks without additional training. Unlike traditional training, our approach's primary bottleneck lies in sampling useful interaction data instead of model updates. To improve sample efficiency, we propose a curriculum learning strategy that prioritizes sampling trajectories from tasks with high learning potential. These results suggest a promising path towards AI systems that can autonomously solve novel sequential decision-making problems that require interactions with the external world.
Distributionally Robust Active Learning for Gaussian Process Regression
Venue: Conference ICML 2025
Year: 2025

Gaussian process regression (GPR) or kernel ridge regression is a widely used and powerful tool for nonlinear prediction. Therefore, active learning (AL) for GPR, which actively collects data labels to achieve an accurate prediction with fewer data labels, is an important problem. However, existing AL methods do not theoretically guarantee prediction accuracy for target distribution. Furthermore, as discussed in the distributionally robust learning literature, specifying the target distribution is often difficult. Thus, this paper proposes two AL methods that effectively reduce the worst-case expected error for GPR, which is the worst-case expectation in target distribution candidates. We show an upper bound of the worst-case expected squared error, which suggests that the error will be arbitrarily small by a finite number of data labels under mild conditions. Finally, we demonstrate the effectiveness of the proposed methods through synthetic and real-world datasets.
Exploiting Similarity for Computation and Communication-Efficient Decentralized Optimization
Venue: Conference ICML 2025
Year: 2025

Reducing communication complexity is critical for efficient decentralized optimization. The proximal decentralized optimization (PDO) framework is particularly appealing, as methods within this framework can exploit functional similarity among nodes to reduce communication rounds. Specifically, when local functions at different nodes are similar, these methods achieve faster convergence with fewer communication steps. However, existing PDO methods often require highly accurate solutions to subproblems associated with the proximal operator, resulting in significant computational overhead. In this work, we propose the Stabilized Proximal Decentralized Optimization (SPDO) method, which achieves state-of-the-art communication and computational complexities within the PDO framework. Additionally, we refine the analysis of existing PDO methods by relaxing subproblem accuracy requirements and leveraging average functional similarity. Experimental results demonstrate that SPDO significantly outperforms existing methods.
Towards Learning to Complete Anything in Lidar
Venue: Conference ICML 2025
Year: 2025

We propose CAL (Complete Anything in Lidar) for Lidar-based shape-completion in-the-wild. This is closely related to Lidar-based semantic/panoptic scene completion. However, contemporary methods can only complete and recognize objects from a closed vocabulary labeled in existing Lidar datasets. Different to that, our zero-shot approach leverages the temporal context from multi-modal sensor sequences to mine object shapes and semantic features of observed objects. These are then distilled into a Lidar-only instance-level completion and recognition model. Although we only mine partial shape completions, we find that our distilled model learns to infer full object shapes from multiple such partial observations across the dataset. We show that our model can be prompted on standard benchmarks for Semantic and Panoptic Scene Completion, localize objects as (amodal) 3D bounding boxes, and recognize objects beyond fixed class vocabularies. Our project page is https://research.nvidia.com/labs/dvl/projects/complete-anything-lidar
Neutral residues: revisiting adapters for model extension
Venue: Conference ICML 2025
Year: 2025

We address the problem of extending a pretrained large language model to a new domain that was not seen during training. Standard techniques, such as finetuning or low-rank adaptation (LoRA) are successful at domain adaptation, but do not formally add capacity to the model. This often leads to a trade-off, between performing well on the new domain vs. degrading performance on the original domain. Here, we revisit and improve adapters to extend LLMs from three angles: data, architecture and training procedure, which are advantageously considered jointly. The resulting method, called neutral residues, modifies adapters in a way that leads each new residual block to output near-zeros on the original domain. This solution leads to strong results when adapting a state-of-the-art model originally trained on English to a new language. Neutral residues significantly outperform competing approaches such as finetuning, LoRA or vanilla adapters in terms of the trade-off between learning the new language and not forgetting English.
FedBEns: One-Shot Federated Learning based on Bayesian Ensemble
Venue: Conference ICML 2025
Year: 2025

One-Shot Federated Learning (FL) is a recent paradigm that enables multiple clients to cooperatively learn a global model in a single round of communication with a central server. In this paper, we analyze the One-Shot FL problem through the lens of Bayesian inference and propose FedBEns, an algorithm that leverages the inherent multimodality of local loss functions to find better global models. Our algorithm leverages a mixture of Laplace approximations for the clients' local posteriors, which the server then aggregates to infer the global model. We conduct extensive experiments on various datasets, demonstrating that the proposed method outperforms competing baselines that typically rely on unimodal approximations of the local losses.
Vision-Language Model Selection and Reuse for Downstream Adaptation
Venue: Conference ICML 2025
Year: 2025

Pre-trained Vision-Language Models (VLMs) are becoming increasingly popular across various visual tasks, and several open-sourced VLM variants have been released. However, selecting the best-performing pre-trained VLM for a specific downstream task is challenging since no single VLM can achieve promising performance on all downstream tasks, and evaluating all available VLMs is impossible due to time and data limitations. To address this problem, this paper proposes a novel paradigm to select and reuse VLM for downstream tasks, called Model Label Learning (MLL). The proposal contains three key modules: \emph{model labeling}, which assigns labels to each VLM to describe their specialty and utility; \emph{model selection}, which matches the requirements of the target task with model labels; and \emph{model reuse}, which applies selected VLMs to the target task in an ensemble manner. The proposal is highly computationally efficient and growable since the model labeling process is completed target task independent and the ability could grow with the number of candidate VLMs. We also introduce a new benchmark for evaluating VLM selection methods, including 49 VLMs and 17 target task datasets. Experimental results clearly demonstrate the effectiveness of the proposed method for selecting and reusing VLMs.
S2FGL: Spatial Spectral Federated Graph Learning
Venue: Conference ICML 2025
Year: 2025

Federated Graph Learning (FGL) combines the privacy-preserving capabilities of federated learning (FL) with the strong graph modeling capability of Graph Neural Networks (GNNs). Current research addresses subgraph-FL from the structural perspective, neglecting the propagation of graph signals on spatial and spectral domains of the structure. From a spatial perspective, subgraph-FL introduces edge disconnections between clients, leading to disruptions in label signals and a degradation in the semantic knowledge of the global GNN. From a spectral perspective, spectral heterogeneity causes inconsistencies in signal frequencies across subgraphs, which makes local GNNs overfit the local signal propagation schemes. As a result, spectral client drift occurs, undermining global generalizability. To tackle the challenges, we propose a global knowledge repository to mitigate the challenge of poor semantic knowledge caused by label signal disruption. Furthermore, we design a frequency alignment to address spectral client drift. The combination of Spatial and Spectral strategies forms our framework S2FGL. Extensive experiments on multiple datasets demonstrate the superiority of S2FGL. The code is available at https://github.com/Wonder7racer/S2FGL.git.
Towards Universal Offline Black-Box Optimization via Learning Language Model Embeddings
Venue: Conference ICML 2025
Year: 2025

The pursuit of universal black-box optimization (BBO) algorithms is a longstanding goal. However, unlike domains such as language or vision, where scaling structured data has driven generalization, progress in offline BBO remains hindered by the lack of unified representations for heterogeneous numerical spaces. Thus, existing offline BBO approaches are constrained to single-task and fixed-dimensional settings, failing to achieve cross-domain universal optimization. Recent advances in language models (LMs) offer a promising path forward: their embeddings capture latent relationships in a unifying way, enabling universal optimization across different data types possible. In this paper, we discuss multiple potential approaches, including an end-to-end learning framework in the form of next-token prediction, as well as prioritizing the learning of latent spaces with strong representational capabilities. To validate the effectiveness of these methods, we collect offline BBO tasks and data from open-source academic works for training. Experiments demonstrate the universality and effectiveness of our proposed methods. Our findings suggest that unifying language model priors and learning string embedding space can overcome traditional barriers in universal BBO, paving the way for general-purpose BBO algorithms. The code is provided at https://github.com/lamda-bbo/universal-offline-bbo.
Synthesizing Privacy-Preserving Text Data via Finetuning *without* Finetuning Billion-Scale LLMs
Venue: Conference ICML 2025
Year: 2025

Synthetic data offers a promising path to train models while preserving data privacy. Differentially private (DP) finetuning of large language models (LLMs) as data generator is effective, but is impractical when computation resources are limited. Meanwhile, prompt-based methods such as private evolution depend heavily on the manual prompts, and ineffectively use private information in their iterative data selection process. To overcome these limitations, we propose CTCL (Data Synthesis with ConTrollability and CLustering), a novel framework for generating privacy-preserving synthetic data without extensive prompt engineering or billion-scale LLM finetuning. CTCL pretrains a lightweight 140M conditional generator and a clustering-based topic model on large-scale public data. To further adapt to the private domain, the generator is DP finetuned on private data for fine-grained textual information, while the topic model extracts a DP histogram representing distributional information. The DP generator then samples according to the DP histogram to synthesize a desired number of data examples. Evaluation across five diverse domains demonstrates the effectiveness of our framework, particularly in the strong privacy regime. Systematic ablation validates the design of each framework component and highlights the scalability of our approach.
Learning Monotonic Probabilities with a Generative Cost Model
Venue: Conference ICML 2025
Year: 2025

In many machine learning tasks, it is often necessary for the relationship between input and output variables to be monotonic, including both strictly monotonic and implicitly monotonic relationships. Traditional methods for maintaining monotonicity mainly rely on construction or regularization techniques, whereas this paper shows that the issue of strict monotonic probability can be viewed as a partial order between an observable revenue variable and a latent cost variable. This perspective enables us to reformulate the monotonicity challenge into modeling the latent cost variable. To tackle this, we introduce a generative network for the latent cost variable, termed the Generative Cost Model (GCM), which inherently addresses the strict monotonic problem, and propose the Implicit Generative Cost Model (IGCM) to address the implicit monotonic problem. We further validate our approach with a numerical simulation of quantile regression and conduct multiple experiments on public datasets, showing that our method significantly outperforms existing monotonic modeling techniques. The code for our experiments can be found at https://github.com/tyxaaron/GCM.