ICML 2025 Papers

Neural Combinatorial Optimization (NCO) has emerged as a promising approach for NP-hard problems. However, prevailing RL-based methods suffer from low sample efficiency due to sparse rewards and underused solutions. We propose *Best-anchored and Objective-guided Preference Optimization (BOPO)*, a training paradigm that leverages solution preferences via objective values. It introduces: (1) a best-anchored preference pair construction for better explore and exploit solutions, and (2) an objective-guided pairwise loss function that adaptively scales gradients via objective differences, removing reliance on reward models or reference policies. Experiments on Job-shop Scheduling Problem (JSP), Traveling Salesman Problem (TSP), and Flexible Job-shop Scheduling Problem (FJSP) show BOPO outperforms state-of-the-art neural methods, reducing optimality gaps impressively with efficient inference. BOPO is architecture-agnostic, enabling seamless integration with existing NCO models, and establishes preference optimization as a principled framework for combinatorial optimization.

Scaling data and compute is critical in modern machine learning. However, scaling also demands _predictability_: we want methods to not only perform well with more compute or data, but also have their performance be predictable from low compute or low data runs, without ever running the large-scale experiment. In this paper, we show predictability of value-based off-policy deep RL. First, we show that data and compute requirements to reach a given performance level lie on a _Pareto frontier_, controlled by the updates-to-data (UTD) ratio. By estimating this frontier, we can extrapolate data requirements into a higher compute regime, and compute requirements into a higher data regime. Second, we determine the optimal allocation of total _budget_ across data and compute to obtain given performance and use it to determine hyperparameters that maximize performance for a given budget. Third, this scaling behavior is enabled by first estimating predictable relationships between different _hyperparameters_, which is used to counteract effects of overfitting and plasticity loss unique to RL. We validate our approach using three algorithms: SAC, BRO, and PQL on DeepMind Control, OpenAI gym, and IsaacGym, when extrapolating to higher levels of data, compute, budget, or performance.

Multimodal Large Language Model (MLLM) has demonstrated strong generalization capabilities across diverse distributions and tasks, largely due to extensive pre-training datasets. Fine-tuning MLLM has become a common practice to improve performance on specific downstream tasks. However, during fine-tuning, MLLM often faces the risk of forgetting knowledge acquired during pre-training, which can result in a decline in generalization abilities. To balance the trade-off between generalization and specialization, we propose measuring the parameter importance for both pre-trained and fine-tuning distributions, based on frozen pre-trained weight magnitude and accumulated fine-tuning gradient values. We further apply an importance-aware weight allocation strategy, selectively updating relatively important parameters for downstream tasks. We conduct empirical evaluations on both image captioning and visual question-answering tasks using various MLLM architectures. The comprehensive experimental analysis demonstrates the effectiveness of the proposed solution, highlighting the efficiency of the crucial modules in enhancing downstream specialization performance while mitigating generalization degradation in MLLM Fine-Tuning.

Likelihood approximations for images are not trivial to compute and can be useful in many applications. We examine the use of Contrastive Language-Image Pre-training (CLIP) to assess the likelihood of images and captions. We introduce Whitened CLIP, a novel transformation of the CLIP latent space via an invertible linear operation. This transformation ensures that each feature in the embedding space has zero mean, unit standard deviation, and no correlation with all other features, resulting in an identity covariance matrix. We show that the whitened embedding statistics can be well approximated by a standard normal distribution, allowing log-likelihood to be estimated using the squared Euclidean norm in the whitened space. The whitening procedure is completely training-free and uses a precomputed whitening matrix, making it extremely fast. We present several preliminary experiments demonstrating the properties and applicability of these likelihood scores to images and captions. Our code is available at github.com/rbetser/W_CLIP/tree/main.

Deep latent variable models learn condensed representations of data that, hopefully, reflect the inner workings of the studied phenomena. Unfortunately, these latent representations are not statistically identifiable, meaning they cannot be uniquely determined. Domain experts, therefore, need to tread carefully when interpreting these. Current solutions limit the lack of identifiability through additional constraints on the latent variable model, e.g. by requiring labeled training data, or by restricting the expressivity of the model. We change the goal: instead of identifying the latent variables, we identify relationships between them such as meaningful distances, angles, and volumes. We prove this is feasible under very mild model conditions and without additional labeled data. We empirically demonstrate that our theory results in more reliable latent distances, offering a principled path forward in extracting trustworthy conclusions from deep latent variable models.

Learning the site-specific distribution of the wireless channel within a particular environment of interest is essential to exploit the full potential of machine learning (ML) for wireless communications and radar applications. Generative modeling offers a promising framework to address this problem. However, existing approaches pose unresolved challenges, including the need for high-quality training data, limited generalizability, and a lack of physical interpretability. To address these issues, we combine the physics-related compressibility of wireless channels with generative modeling, in particular, sparse Bayesian generative modeling (SBGM), to learn the distribution of the underlying physical channel parameters. By leveraging the sparsity-inducing characteristics of SBGM, our methods can learn from compressed observations received by an access point (AP) during default online operation. Moreover, they are physically interpretable and generalize over system configurations without requiring retraining.

Temporal Graph Neural Networks (TGNNs) are widely used to model dynamic systems where relationships and features evolve over time. Although TGNNs demonstrate strong predictive capabilities in these domains, their complex architectures pose significant challenges for explainability. Counterfactual explanation methods provide a promising solution by illustrating how modifications to input graphs can influence model predictions. To address this challenge, we present CoDy—Counterfactual Explainer for Dynamic Graphs—a model-agnostic, instance-level explanation approach that identifies counterfactual subgraphs to interpret TGNN predictions. CoDy employs a search algorithm that combines Monte Carlo Tree Search with heuristic selection policies, efficiently exploring a vast search space of potential explanatory subgraphs by leveraging spatial, temporal, and local event impact information. Extensive experiments against state-of-the-art factual and counterfactual baselines demonstrate CoDy's effectiveness, with improvements of 16% in AUFSC+ over the strongest baseline. Our code is available at: https://github.com/daniel-gomm/CoDy

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 **C**on**T**rollability and **CL**ustering), 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.

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.

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. Code and data used in the paper are available at https://anonymous.4open.science/r/CASEBench-D5DB.

Real-world multimodal data usually exhibit complex structural relationships beyond traditional one-to-one mappings like image-caption pairs. Entities across modalities interact in intricate ways, with images and text forming diverse interconnections through contextual dependencies and co-references. Graphs provide powerful structural information for modeling intra-modal and inter-modal relationships. However, previous works fail to distinguish multi-hop neighbors and treat the graph as a standalone modality, which fragments the overall understanding. This limitation presents two key challenges in multimodal learning: (1) integrating structural information from multi-hop neighbors into foundational models, and (2) fusing modality-specific information in a principled manner. To address these challenges, we revisit the role of graphs in multimodal learning within the era of foundation models and propose Graph4MM, a graph-based multimodal learning framework. To be specific, we introduce Hop-Diffused Attention, which integrates multi-hop structural information into self-attention through causal masking and hop diffusion. Furthermore, we design MM-QFormer, a multi-mapping querying transformer for cross-modal fusion. Through theoretical and empirical analysis, we show that leveraging structures to integrate both intra- and inter-modal interactions improves multimodal understanding beyond treating them as a standalone modality. Experiments on both generative and discriminative tasks show that Graph4MM outperforms larger VLMs, LLMs, and multimodal graph baselines, achieving a 6.93% average improvement.

LiDAR-based 3D panoptic segmentation often struggles with the inherent sparsity of data from LiDAR sensors, which makes it challenging to accurately recognize distant or small objects. Recently, a few studies have sought to overcome this challenge by integrating LiDAR inputs with camera images, leveraging the rich and dense texture information provided by the latter. While these approaches have shown promising results, they still face challenges, such as misalignment during data augmentation and the reliance on post-processing steps. To address these issues, we propose **I**mage-**A**ssists-**L**iDAR (**IAL**), a novel multi-modal 3D panoptic segmentation framework. In IAL, we first introduce a modality-synchronized data augmentation strategy, PieAug, to ensure alignment between LiDAR and image inputs from the start. Next, we adopt a transformer decoder to directly predict panoptic segmentation results. To effectively fuse LiDAR and image features into tokens for the decoder, we design a Geometric-guided Token Fusion (GTF) module. Additionally, we leverage the complementary strengths of each modality as priors for query initialization through a Prior-based Query Generation (PQG) module, enhancing the decoder’s ability to generate accurate instance masks. Our IAL framework achieves state-of-the-art performance compared to previous multi-modal 3D panoptic segmentation methods on two widely used benchmarks. Code and models are publicly available at https://github.com/IMPL-Lab/IAL.git.

In this paper, we investigate deep feedforward neural networks with random weights. The input data matrix $\boldsymbol{X}$ is drawn from a Gaussian mixture model. We demonstrate that certain eigenvalues of the conjugate kernel and neural tangent kernel may lie outside the support of their limiting spectral measures in the high-dimensional regime. The existence and asymptotic positions of such isolated eigenvalues are rigorously analyzed. Furthermore, we provide a precise characterization of the entrywise limit of the projection matrix onto the eigenspace associated with these isolated eigenvalues. Our findings reveal that the eigenspace captures inherent group features present in $\boldsymbol{X}$. This study offers a quantitative analysis of how group features from the input data evolve through hidden layers in randomly weighted neural networks.

Deep models are increasingly used to analyze brain graphs for the diagnosis and understanding of brain diseases. However, due to the multi-site data aggregation and individual differences, brain graph datasets exhibit widespread distribution shifts, which impair the model’s generalization ability to the test set, thereby limiting the performance of existing methods. To address these issues, we propose a Causally Invariance-aware Augmentation for brain Graph Contrastive Learning, called CIA-GCL. This method first generates a brain graph by extracting node features based on the topological structure. Then, a learnable brain invariant subgraph is identified based on a causal decoupling approach to capture the maximum label-related invariant information with invariant learning. Around this invariant subgraph, we design a novel invariance-aware augmentation strategy to generate meaningful augmented samples for graph contrast learning. Finally, the extracted invariant subgraph is utilized for brain disease classification, effectively mitigating distribution shifts while also identifying critical local graph structures, enhancing the model’s interpretability. Experiments on three real-world brain disease datasets demonstrate that our method achieves state-of-the-art performance, effectively generalizes to multi-site brain datasets, and provides certain interpretability.

In reinforcement learning for partially observable environments, many successful algorithms have been developed within the asymmetric learning paradigm. This paradigm leverages additional state information available at training time for faster learning. Although the proposed learning objectives are usually theoretically sound, these methods still lack a precise theoretical justification for their potential benefits. We propose such a justification for asymmetric actor-critic algorithms with linear function approximators by adapting a finite-time convergence analysis to this setting. The resulting finite-time bound reveals that the asymmetric critic eliminates error terms arising from aliasing in the agent state.

Can the relative performance of a pre-trained large multimodal model (LMM) be predicted without access to labels? As LMMs proliferate, it becomes increasingly important to develop efficient ways to choose between them when faced with new data or tasks. The usual approach does the equivalent of giving the models an exam and marking them. We opt to avoid marking and the associated labor of determining the ground-truth answers. Instead, we explore other signals elicited and ascertain how well the models know their own limits, evaluating the effectiveness of these signals at unsupervised model ranking. We evaluate 47 state-of-the-art LMMs (e.g., LLaVA) across 9 visual question answering benchmarks, analyzing how well uncertainty-based metrics can predict relative model performance. Our findings show that uncertainty scores derived from softmax distributions provide a robust and consistent basis for ranking models across various tasks. This facilitates the ranking of LMMs on unlabeled data, providing a practical approach for selecting models for diverse target domains without requiring manual annotation.

Frequency-domain image anomaly detection methods can substantially enhance anomaly detection performance, however, they still lack an interpretable theoretical framework to guarantee the effectiveness of the detection process. We propose a novel test to detect anomalies in structural image via a Demeaned Fourier transform (DFT) under factor model framework, and we proof its effectiveness. We also briefly give the asymptotic theories of our test, the asymptotic theory explains why the test can detect anomalies at both the image and pixel levels within the theoretical lower bound. Based on our test, we derive a module called Demeaned Fourier Sparse (DFS) that effectively enhances detection performance in unsupervised anomaly detection tasks, which can construct masks in the Fourier domain and utilize a distribution-free sampling method similar to the bootstrap method. The experimental results indicate that this module can accurately and efficiently generate effective masks for reconstruction-based anomaly detection tasks, thereby enhancing the performance of anomaly detection methods and validating the effectiveness of the theoretical framework.

Benchmarking and establishing proper statistical validation metrics for reinforcement learning (RL) remain ongoing challenges, where no consensus has been established yet. The emergence of quantum computing and its potential applications in quantum reinforcement learning (QRL) further complicate benchmarking efforts. To enable valid performance comparisons and to streamline current research in this area, we propose a novel benchmarking methodology, which is based on a statistical estimator for sample complexity and a definition of statistical outperformance. Furthermore, considering QRL, our methodology casts doubt on some previous claims regarding its superiority. We conducted experiments on a novel benchmarking environment with flexible levels of complexity. While we still identify possible advantages, our findings are more nuanced overall. We discuss the potential limitations of these results and explore their implications for empirical research on quantum advantage in QRL.

We propose TAROT, a targeted data selection framework grounded in Optimal Transport theory. Previous targeted data selection methods primarily rely on influence-based greedy heuristics to enhance domain-specific performance. While effective on limited, unimodal data (i.e., data following a single pattern), these methods struggle as target data complexity increases. Specifically, in multimodal distributions, such heuristics fail to account for multiple inherent patterns, leading to suboptimal data selection. This work identifies two primary limitations: (i) the disproportionate impact of dominant feature components in high-dimensional influence estimation, and (ii) the restrictive linear additive assumptions in greedy selection strategies. To address these challenges, TAROT incorporates whitened feature distance to mitigate dominant feature bias, offering a more reliable measure of data influence. Building on this, TAROT leverages whitened feature distance to quantify and minimize the optimal transport distance between selected data and target domains. Notably, this minimization also facilitates the estimation of optimal selection ratios. We evaluate TAROT across multiple tasks, including semantic segmentation, motion prediction, and instruction tuning. Results consistently show that TAROT outperforms state-of-the-art methods, demonstrating its versatility across various deep learning tasks. Code is available at: https://github.com/vita-epfl/TAROT.