ICLR 2025 论文列表

Quantifying uncertainty is an essential part of predictive modeling, especially in the context of high-stakes decision-making. While classification output includes data uncertainty by design in the form of class probabilities, the regression task generally aims only to predict the expected value of the target variable. Probabilistic extensions often assume parametric distributions around the expected value, optimizing the likelihood over the resulting explicit densities. However, using parametric distributions can limit practical applicability, making it difficult for models to capture skewed, multi-modal, or otherwise complex distributions. In this paper, we propose optimizing a novel nondeterministic neural network regression architecture for loss functions derived from a sample-based approximation of the continuous ranked probability score (CRPS), enabling a truly distribution-free approach by learning to sample from the target's aleatoric distribution, rather than predicting explicit densities. Our approach allows the model to learn well-calibrated, arbitrary uni- and multivariate output distributions. We evaluate the method on a variety of synthetic and real-world tasks, including uni- and multivariate problems, function inverse approximation, and standard regression uncertainty benchmarks. Finally, we make all experiment code publicly available.

Diffusion models have seen notable success in continuous domains, leading to the development of discrete diffusion models (DDMs) for discrete variables. Despite recent advances, DDMs face the challenge of slow sampling speeds. While parallel sampling methods like $\tau$-leaping accelerate this process, they introduce _Compounding Decoding Error_ (CDE), where discrepancies arise between the true distribution and the approximation from parallel token generation, leading to degraded sample quality. In this work, we present _Jump Your Steps_ (JYS), a novel approach that optimizes the allocation of discrete sampling timesteps by minimizing CDE without extra computational cost. More precisely, we derive a practical upper bound on CDE and propose an efficient algorithm for searching for the optimal sampling schedule. Extensive experiments across image, music, and text generation show that JYS significantly improves sampling quality, establishing it as a versatile framework for enhancing DDM performance for fast sampling.

Traditional multi-agent reinforcement learning (MARL) systems can develop cooperative strategies through repeated interactions. However, these systems are unable to perform well on any other setting than the one they have been trained on, and struggle to successfully cooperate with unfamiliar collaborators. This is particularly visible in the Hanabi benchmark, a popular 2-to-5 player cooperative card-game which requires complex reasoning and precise assistance to other agents. Current MARL agents for Hanabi can only learn one specific game-setting (e.g., 2-player games), and play with the same algorithmic agents. This is in stark contrast to humans, who can quickly adjust their strategies to work with unfamiliar partners or situations. In this paper, we introduce Recurrent Replay Relevance Distributed DQN (R3D2), a generalist agent for Hanabi, designed to overcome these limitations. We reformulate the task using text, as language has been shown to improve transfer. We then propose a distributed MARL algorithm that copes with the resulting dynamic observation- and action-space. In doing so, our agent is the first that can play all game settings concurrently, and extend strategies learned from one setting to other ones. As a consequence, our agent also demonstrates the ability to collaborate with different algorithmic agents ---agents that are themselves unable to do so.

We investigate the prominent class of fair representation learning methods for bias mitigation. Using causal reasoning to define and formalise different sources of dataset bias, we reveal important implicit assumptions inherent to these methods. We prove fundamental limitations on fair representation learning when evaluation data is drawn from the same distribution as training data and run experiments across a range of medical modalities to examine the performance of fair representation learning under distribution shifts. Our results explain apparent contradictions in the existing literature and reveal how rarely considered causal and statistical aspects of the underlying data affect the validity of fair representation learning. We raise doubts about current evaluation practices and the applicability of fair representation learning methods in performance-sensitive settings. We argue that fine-grained analysis of dataset biases should play a key role in the field moving forward.

Generative models in drug discovery have recently gained attention as efficient alternatives to brute-force virtual screening. However, most existing models do not account for synthesizability, limiting their practical use in real-world scenarios. In this paper, we propose RxnFlow, which sequentially assembles molecules using predefined molecular building blocks and chemical reaction templates to constrain the synthetic chemical pathway. We then train on this sequential generating process with the objective of generative flow networks (GFlowNets) to generate both highly rewarded and diverse molecules. To mitigate the large action space of synthetic pathways in GFlowNets, we implement a novel action space subsampling method. This enables RxnFlow to learn generative flows over extensive action spaces comprising combinations of 1.2 million building blocks and 71 reaction templates without significant computational overhead. Additionally, RxnFlow can employ modified or expanded action spaces for generation without retraining, allowing for the introduction of additional objectives or the incorporation of newly discovered building blocks. We experimentally demonstrate that RxnFlow outperforms existing reaction-based and fragment-based models in pocket-specific optimization across various target pockets. Furthermore, RxnFlow achieves state-of-the-art performance on CrossDocked2020 for pocket-conditional generation, with an average Vina score of –8.85 kcal/mol and 34.8% synthesizability. Code is available at https://github.com/SeonghwanSeo/RxnFlow.

Micro-batch clipping, a gradient clipping method, has recently shown potential in enhancing auto-speech recognition (ASR) model performance. However, the underlying mechanism behind this improvement remains mysterious, particularly the observation that only certain micro-batch sizes are beneficial. In this paper, we make the first attempt to explain this phenomenon. Inspired by recent data pruning research, we assume that specific training samples may impede model convergence during certain training phases. Under this assumption, the convergence analysis shows that micro-batch clipping can improve the convergence rate asymptotically at the cost of an additional constant bias that does not diminish with more training iterations. The bias is dependent on a few factors and can be minimized at specific micro-batch size, thereby elucidating the existence of the sweet-spot micro-batch size observed previously. We also verify the effectiveness of micro-batch clipping beyond speech models on vision and language models, and show promising performance gains in these domains. An exploration of potential limitations shows that micro-batch clipping is less effective when training data originates from multiple distinct domains.

The rapid development of generative AI is a double-edged sword, which not only facilitates content creation but also makes image manipulation easier and more difficult to detect. Although current image forgery detection and localization (IFDL) methods are generally effective, they tend to face two challenges: \textbf{1)} black-box nature with unknown detection principle, \textbf{2)} limited generalization across diverse tampering methods (e.g., Photoshop, DeepFake, AIGC-Editing). To address these issues, we propose the explainable IFDL task and design FakeShield, a multi-modal framework capable of evaluating image authenticity, generating tampered region masks, and providing a judgment basis based on pixel-level and image-level tampering clues. Additionally, we leverage GPT-4o to enhance existing IFDL datasets, creating the Multi-Modal Tamper Description dataSet (MMTD-Set) for training FakeShield's tampering analysis capabilities. Meanwhile, we incorporate a Domain Tag-guided Explainable Forgery Detection Module (DTE-FDM) and a Multi-modal Forgery Localization Module (MFLM) to address various types of tamper detection interpretation and achieve forgery localization guided by detailed textual descriptions. Extensive experiments demonstrate that FakeShield effectively detects and localizes various tampering techniques, offering an explainable and superior solution compared to previous IFDL methods. The code is available at https://github.com/zhipeixu/FakeShield.

Following the success of the in-context learning paradigm in large-scale language and computer vision models, the recently emerging field of in-context reinforcement learning is experiencing a rapid growth. However, its development has been held back by the lack of challenging benchmarks, as all the experiments have been carried out in simple environments and on small-scale datasets. We present **XLand-100B**, a large-scale dataset for in-context reinforcement learning based on the XLand-MiniGrid environment, as a first step to alleviate this problem. It contains complete learning histories for nearly $30,000$ different tasks, covering $100$B transitions and $2.5$B episodes. It took $50,000$ GPU hours to collect the dataset, which is beyond the reach of most academic labs. Along with the dataset, we provide the utilities to reproduce or expand it even further. We also benchmark common in-context RL baselines and show that they struggle to generalize to novel and diverse tasks. With this substantial effort, we aim to democratize research in the rapidly growing field of in-context reinforcement learning and provide a solid foundation for further scaling.

In the absence of abundant reliable annotations for challenging tasks and contexts, how can we expand the frontier of LLM capabilities with potentially wrong answers? We focus on two research questions: (1) Can LLMs generate reliable preferences among wrong options? And if so, (2) Would alignment with such wrong-over-wrong preferences be helpful? We employ methods based on self-consistency, token probabilities, and LLM-as-a-judge to elicit wrong-over-wrong preferences, and fine-tune language models with preference optimization approaches using these synthesized preferences. Extensive experiments with seven LLMs and eight datasets demonstrate that (1) LLMs do have preliminary capability in distinguishing various shades of wrong, achieving up to 20.9% higher performance than random guess; (2) Alignment with wrong-over-wrong preferences helps LLMs to produce less wrong and sometimes even outright correct answers, while improving overall model calibration. Code and data are publicly available at https://github.com/yaojh18/Varying-Shades-of-Wrong.

Specialist language models (LMs) focus on a specific task or domain on which they often outperform generalist LMs of the same size. However, the specialist data needed to pretrain these models is only available in limited amount for most tasks. In this work, we build specialist models from large generalist training sets instead. We adjust the training distribution of the generalist data with guidance from the limited domain-specific data. We explore several approaches, with clustered importance sampling standing out. This method clusters the generalist dataset and samples from these clusters based on their frequencies in the smaller specialist dataset. It is scalable, suitable for pretraining and continued pretraining, it works well in multi-task settings. Our findings demonstrate improvements across different domains in terms of language modeling perplexity and accuracy on multiple-choice question tasks. We also present ablation studies that examine the impact of dataset sizes, clustering configurations, and model sizes.

3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers, they overlook the advantages of 1D SELFIES-based Language Models (LMs), which can generate 100\% valid molecules and leverage the billion-scale 1D molecule datasets. To combine these advantages for 3D molecule generation, we propose a foundation model -- NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation. NExT-Mol uses an extensively pretrained molecule LM for 1D molecule generation, and subsequently predicts the generated molecule's 3D conformers with a 3D diffusion model. We enhance NExT-Mol's performance by scaling up the LM's model size, refining the diffusion neural architecture, and applying 1D to 3D transfer learning. Notably, our 1D molecule LM significantly outperforms baselines in distributional similarity while ensuring validity, and our 3D diffusion model achieves leading performances in conformer prediction. Given these improvements in 1D and 3D modeling, NExT-Mol achieves a 26\% relative improvement in 3D FCD for de novo 3D generation on GEOM-DRUGS, and a 13\% average relative gain for conditional 3D generation on QM9-2014. Our codes and pretrained checkpoints are available at https://github.com/acharkq/NExT-Mol.

Understanding identifiability of latent content and style variables from unaligned multi-domain data is essential for tasks such as domain translation and data generation. Existing works on content-style identification were often developed under somewhat stringent conditions, e.g., that all latent components are mutually independent and that the dimensions of the content and style variables are known. We introduce a new analytical framework via cross-domain *latent distribution matching* (LDM), which establishes content-style identifiability under substantially more relaxed conditions. Specifically, we show that restrictive assumptions such as component-wise independence of the latent variables can be removed. Most notably, we prove that prior knowledge of the content and style dimensions is not necessary for ensuring identifiability, if sparsity constraints are properly imposed onto the learned latent representations. Bypassing the knowledge of the exact latent dimension has been a longstanding aspiration in unsupervised representation learning---our analysis is the first to underpin its theoretical and practical viability. On the implementation side, we recast the LDM formulation into a regularized multi-domain GAN loss with coupled latent variables. We show that the reformulation is equivalent to LDM under mild conditions---yet requiring considerably less computational resource. Experiments corroborate with our theoretical claims.

Text-to-image diffusion models have achieved unprecedented proficiency in generating realistic images. However, their inherent tendency to memorize and replicate training data during inference raises significant concerns, including potential copyright infringement. In response, various methods have been proposed to evaluate, detect, and mitigate memorization. Our analysis reveals that existing approaches significantly underperform in handling local memorization, where only specific image regions are memorized, compared to global memorization, where the entire image is replicated. Also, they cannot locate the local memorization regions, making it hard to investigate locally. To address these, we identify a novel "bright ending" (BE) anomaly in diffusion models prone to memorizing training images. BE refers to a distinct cross-attention pattern observed in text-to-image diffusion models, where memorized image patches exhibit significantly greater attention to the final text token during the last inference step than non-memorized patches. This pattern highlights regions where the generated image replicates training data and enables efficient localization of memorized regions. Equipped with this, we propose a simple yet effective method to integrate BE into existing frameworks, significantly improving their performance by narrowing the performance gap caused by local memorization. Our results not only validate the successful execution of the new localization task but also establish new state-of-the-art performance across all existing tasks, underscoring the significance of the BE phenomenon.

Large language models (LLMs) can output sensitive information, which has emerged as a novel safety concern. Previous works focus on structured sensitive information (e.g. personal identifiable information). However, we notice that sensitive information can also be at semantic level, i.e. semantic sensitive information (SemSI). Particularly, *simple natural questions* can let state-of-the-art (SOTA) LLMs output SemSI. %which is hard to be detected compared with structured ones. Compared to previous work of structured sensitive information in LLM's outputs, SemSI are hard to define and are rarely studied. Therefore, we propose a novel and large-scale investigation on the existence of SemSI in SOTA LLMs induced by simple natural questions. First, we construct a comprehensive and labeled dataset of semantic sensitive information, SemSI-Set, by including three typical categories of SemSI. Then, we propose a large-scale benchmark, SemSI-Bench, to systematically evaluate semantic sensitive information in 25 SOTA LLMs. Our finding reveals that SemSI widely exists in SOTA LLMs' outputs by querying with simple natural questions. We open-source our project at https://semsi-project.github.io/.

Multi-modal large language models (MLLMs) have shown remarkable abilities in various visual understanding tasks. However, MLLMs still struggle with fine-grained visual recognition (FGVR), which aims to identify subordinate-level categories from images. This can negatively impact more advanced capabilities of MLLMs, such as object-centric visual question answering and reasoning. In our study, we revisit three quintessential capabilities of MLLMs for FGVR, including object information extraction, category knowledge reserve, object-category alignment, and position of the root cause as a misalignment problem. To address this issue, we present Finedefics, an MLLM that enhances the model's FGVR capability by incorporating informative attribute descriptions of objects into the training phase. We employ contrastive learning on object-attribute pairs and attribute-category pairs simultaneously and use examples from similar but incorrect categories as hard negatives, naturally bringing representations of visual objects and category names closer. Extensive evaluations across multiple popular FGVR datasets demonstrate that Finedefics outperforms existing MLLMs of comparable parameter sizes, showcasing its remarkable efficacy. The code is available at [https://github.com/PKU-ICST-MIPL/Finedefics_ICLR2025](https://github.com/PKU-ICST-MIPL/Finedefics_ICLR2025).

Node-level out-of-distribution (OOD) detection on graphs has received significant attention from the machine learning community. However, previous approaches are evaluated using unrealistic benchmarks that consider only randomly selected OOD nodes, failing to reflect the interactions among nodes. In this paper, we introduce a new challenging task to model the interactions of OOD nodes in a graph, termed spreading OOD detection, where a newly emerged OOD node spreads its property to neighboring nodes. We curate realistic benchmarks by employing the epidemic spreading models that simulate the spreading of OOD nodes on the graph. We also showcase a ``Spreading COVID-19" dataset to demonstrate the applicability of spreading OOD detection in real-world scenarios. Furthermore, to effectively detect spreading OOD samples under the proposed benchmark setup, we present a new approach called energy distribution-based detector (EDBD), which includes a novel energy-aggregation scheme. EDBD is designed to mitigate undesired mixing of OOD scores between in-distribution (ID) and OOD nodes. Our extensive experimental results demonstrate the superiority of our approach over state-of-the-art methods in both spreading OOD detection and conventional node-level OOD detection tasks across seven benchmark datasets. The source code is available at https://github.com/daehoum1/edbd.

Model inversion attacks (MIAs) aim to reconstruct the private training data by accessing the public model, raising concerns about privacy leakage. Black-box MIAs, where attackers can only query the model and obtain outputs, are closer to real-world scenarios. The latest black-box attacks have outperformed state-of-the-art white-box attacks, and existing defenses cannot resist them effectively. To fill this gap, we propose Stealthy Shield Defense (SSD), a post-processing algorithm against black-box MIAs. Our idea is to modify the model's outputs to minimize the conditional mutual information (CMI). We mathematically prove that CMI is a special case of Information Bottleneck (IB), and thus inherits the benefits of IB---making predictions less dependent on inputs and more dependent on ground truths. This theoretically guarantees our effectiveness, both in resisting MIAs and preserving utility. To minimize CMI, we formulate a convex optimization problem and solve it via the water-filling method. Without the need to retrain the model, our defense is plug-and-play and easy to deploy. Experimental results indicate that SSD outperforms existing defenses, in terms of MIA resistance and model's utility, across various attack algorithms, private datasets, and model architectures. Our code is available at https://github.com/ZhuangQu/Stealthy-Shield-Defense.

Video generative models demonstrate great promise in robotics by serving as visual planners or as policy supervisors. When pretrained on internet-scale data, such video models intimately understand alignment with natural language, and can thus facilitate generalization to novel downstream behavior through text-conditioning. However, they may not be sensitive to the specificities of the particular environment the agent inhabits. On the other hand, training video models on in-domain examples of robotic behavior naturally encodes environment-specific intricacies, but the scale of available demonstrations may not be sufficient to support generalization to unseen tasks via natural language specification. In this work, we investigate different adaptation techniques that integrate in-domain information with large-scale pretrained video models, and explore the extent to which they enable novel text-conditioned generalization for robotic tasks, while also considering their independent data and resource considerations. We successfully demonstrate across robotic environments that adapting powerful video models with small scales of example data can successfully facilitate generalization to novel behaviors. In particular, we present a novel adaptation strategy, termed *Inverse Probabilistic Adaptation*, that not only consistently achieves strong generalization performance across robotic tasks and settings, but also exhibits robustness to the quality of adaptation data, successfully solving novel tasks even when only suboptimal in-domain demonstrations are available.

Aligning the decision-making process of machine learning algorithms with that of experienced radiologists is crucial for reliable diagnosis. While existing methods have attempted to align their prediction behaviors to those of radiologists reflected in the training data, this alignment is primarily associational rather than causal, resulting in pseudo-correlations that may not transfer well. In this paper, we propose a causality-based alignment framework towards aligning the model's decision process with that of experts. Specifically, we first employ counterfactual generation to identify the causal chain of model decisions. To align this causal chain with that of experts, we propose a causal alignment loss that enforces the model to focus on causal factors underlying each decision step in the whole causal chain. To optimize this loss that involves the counterfactual generator as an implicit function of the model's parameters, we employ the implicit function theorem equipped with the conjugate gradient method for efficient estimation. We demonstrate the effectiveness of our method on two medical diagnosis applications, showcasing faithful alignment to radiologists.