ICLR 2025 Papers

In-context learning (ICL) and Retrieval-Augmented Generation (RAG) have gained attention for their ability to enhance LLMs' reasoning by incorporating external knowledge but suffer from limited contextual window size, leading to insufficient information injection. To this end, we propose a novel framework to automatically distill large volumes of offline data into interpretable first-order logic rules, which are injected into LLMs to boost their reasoning capabilities. Our method begins by formulating the search process relying on LLMs' commonsense, where LLMs automatically define head and body predicates. Then, we apply Monte Carlo Tree Search (MCTS) to address the combinational searching space and efficiently discover logic rules from data. The resulting logic rules are translated into natural language, allowing targeted knowledge injection and seamless integration into LLM prompts for LLM's downstream task reasoning. We evaluate our framework on public and private industrial tasks, including Natural Language Processing (NLP), time-series, decision-making, and industrial tasks, demonstrating its effectiveness in enhancing LLM's capability over diverse tasks.

Discovering causal structures with latent variables from observational data is a fundamental challenge in causal discovery. Existing methods often rely on constraint-based, iterative discrete searches, limiting their scalability for large numbers of variables. Moreover, these methods frequently assume linearity or invertibility, restricting their applicability to real-world scenarios. We present new theoretical results on the identifiability of non-linear latent hierarchical causal models, relaxing previous assumptions in the literature about the deterministic nature of latent variables and exogenous noise. Building on these insights, we develop a novel differentiable causal discovery algorithm that efficiently estimates the structure of such models. To the best of our knowledge, this is the first work to propose a differentiable causal discovery method for non-linear latent hierarchical models. Our approach outperforms existing methods in both accuracy and scalability. Furthermore, we demonstrate its practical utility by learning interpretable hierarchical latent structures from high-dimensional image data and demonstrate its effectiveness on downstream tasks such as transfer learning.

Predicting the future motion of surrounding agents is essential for autonomous vehicles (AVs) to operate safely in dynamic, human-robot-mixed environments. However, the scarcity of large-scale driving datasets has hindered the development of robust and generalizable motion prediction models, limiting their ability to capture complex interactions and road geometries. Inspired by recent advances in natural language processing (NLP) and computer vision (CV), self-supervised learning (SSL) has gained significant attention in the motion prediction community for learning rich and transferable scene representations. Nonetheless, existing pre-training methods for motion prediction have largely focused on specific model architectures and single dataset, limiting their scalability and generalizability. To address these challenges, we propose SmartPretrain, a general and scalable SSL framework for motion prediction that is both model-agnostic and dataset-agnostic. Our approach integrates contrastive and reconstructive SSL, leveraging the strengths of both generative and discriminative paradigms to effectively represent spatiotemporal evolution and interactions without imposing architectural constraints. Additionally, SmartPretrain employs a dataset-agnostic scenario sampling strategy that integrates multiple datasets, enhancing data volume, diversity, and robustness. Extensive experiments on multiple datasets demonstrate that SmartPretrain consistently improves the performance of state-of-the-art prediction models across datasets, data splits and main metrics. For instance, SmartPretrain significantly reduces the MissRate of Forecast-MAE by 10.6\%. These results highlight SmartPretrain's effectiveness as a unified, scalable solution for motion prediction, breaking free from the limitations of the small-data regime.

We propose a general framework for a hybrid continuous-discrete algorithm that integrates continuous-time deterministic dynamics with Metropolis-Hastings (MH) steps to combine search dynamics that either preserve or break detailed balance. Our purpose is to study the non-equilibrium dynamics that leads to the ground state of rugged energy landscapes in this general setting. Our results show that MH-driven dynamics reach ``easy'' ground states more quickly, indicating a stronger bias toward these solutions in algorithms using reversible transition probabilities. To validate this, we construct a set of Ising problem instances with a controllable bias in the energy landscape that makes certain degenerate solutions more accessible than others. The constructed hybrid algorithm demonstrates significant improvements in convergence and ground-state sampling accuracy, achieving a 100x speedup on GPU compared to simulated annealing, making it well-suited for large-scale applications.

Gradient-based multi-objective optimization (MOO) is essential in modern machine learning, with applications in e.g., multi-task learning, federated learning, algorithmic fairness and reinforcement learning. In this work, we first reveal some limitations of Pareto stationarity, a widely accepted first-order condition for Pareto optimality, in the presence of sparse function-variable structures. Next, to account for such sparsity, we propose a novel solution concept termed Refined Pareto Stationarity (RPS), which we prove is always sandwiched between Pareto optimality and Pareto stationarity. We give an efficient partitioning algorithm to automatically mine the function-variable dependency and substantially trim non-optimal Pareto stationary solutions. Then, we show that gradient-based descent algorithms in MOO can be enhanced with our refined partitioning. In particular, we propose Multiple Gradient Descent Algorithm with Refined Partition (RP-MGDA) as an example method that converges to RPS, while still enjoying a similar per-step complexity and convergence rate. Lastly, we validate our approach through experiments on both synthetic examples and realistic application scenarios where distinct function-variable dependency structures appear. Our results highlight the importance of exploiting function-variable structure in gradient-based MOO, and provide a seamless enhancement to existing approaches.

Large Language Models (LLMs) struggle with long-context reasoning, not only due to the quadratic scaling of computational complexity with sequence length but also because of the scarcity and expense of annotating long-context data. There has been barely any open-source work that systematically ablates long-context data, nor is there any openly available instruction tuning dataset with contexts surpassing 100K tokens. To bridge this gap, we introduce a novel post-training synthetic data generation strategy designed to efficiently extend the context window of LLMs while preserving their general task performance. Our approach scalably extends to arbitrarily long context lengths, unconstrained by the length of available real-world data, which effectively addresses the scarcity of raw long-context data. Through a step-by-step rotary position embedding (RoPE) scaling training strategy, we demonstrate that our model, with a context length of up to 1M tokens, performs well on the RULER benchmark and InfiniteBench and maintains robust performance on general language tasks.

Recent years have witnessed a surge in the development of protein foundation models, significantly improving performance in protein prediction and generative tasks ranging from 3D structure prediction and protein design to conformational dynamics. However, the capabilities and limitations associated with these models remain poorly understood due to the absence of a unified evaluation framework. To fill this gap, we introduce ProteinBench, a holistic evaluation framework designed to enhance the transparency of protein foundation models. Our approach consists of three key components: (i) A taxonomic classification of tasks that broadly encompass the main challenges in the protein domain, based on the relationships between different protein modalities; (ii) A multi-metric evaluation approach that assesses performance across four key dimensions: quality, novelty, diversity, and robustness; and (iii) In-depth analyses from various user objectives, providing a holistic view of model performance. Our comprehensive evaluation of protein foundation models reveals several key findings that shed light on their current capabilities and limitations. To promote transparency and facilitate further research, we release the evaluation dataset, code, and a public leaderboard publicly for further analysis and a general modular toolkit. We intend for ProteinBench to be a living benchmark for establishing a standardized, in-depth evaluation framework for protein foundation models, driving their development and application while fostering collaboration within the field.

Multivariate time series data play a pivotal role in a wide range of real-world applications, such as finance, healthcare, and meteorology, where accurate forecasting is critical for informed decision-making and proactive interventions. However, the presence of block missing data introduces significant challenges, often compromising the performance of predictive models. Traditional two-step approaches, which first impute missing values and then perform forecasting, are prone to error accumulation, particularly in complex multivariate settings characterized by high missing ratios and intricate dependency structures. In this work, we introduce S4M, an end-to-end time series forecasting framework that seamlessly integrates missing data handling into the Structured State Space Sequence (S4) model architecture. Unlike conventional methods that treat imputation as a separate preprocessing step, S4M leverages the latent space of S4 models to directly recognize and represent missing data patterns, thereby more effectively capturing the underlying temporal and multivariate dependencies. Our framework comprises two key components: the Adaptive Temporal Prototype Mapper (ATPM) and the Missing-Aware Dual Stream S4 (MDS-S4). The ATPM employs a prototype bank to derive robust and informative representations from historical data patterns, while the MDS-S4 processes these representations alongside missingness masks as dual input streams to enable accurate forecasting. Through extensive empirical evaluations on diverse real-world datasets, we demonstrate that S4M consistently achieves state-of-the-art performance. These results underscore the efficacy of our integrated approach in handling missing data, showcasing its robustness and superiority over traditional imputation-based methods. Our findings highlight the potential of S4M to advance reliable time series forecasting in practical applications, offering a promising direction for future research and deployment. Code is available at https://github.com/WINTERWEEL/S4M.git.

Large Vision-Language Models (LVLMs) exhibit impressive capabilities in complex visual tasks but are prone to hallucination, especially in open-ended generation tasks. This paper explores why LVLMs tend to hallucinate and how to mitigate it. First, we conduct causal mediation analysis through counterfactual edits on specific modules in LVLMs. Our results disclose that Multi-Head Attention (MHA) modules contribute more to the probability of generating hallucination words than multi-layer perceptron modules. We then identify specific heads that are responsible for hallucination, referred to as hallucination heads. Second, we examine the behavior of hallucination heads. We find that they are concentrated in the middle and deeper layers, displaying a strong attention bias toward text tokens. Further, we show that the attention patterns of certain hallucination heads exhibit greater similarity to the base language model and change slowly during the instruction tuning process. Finally, we propose two simple yet effective methods to mitigate hallucination: one is training-free and can be applied directly during decoding, while the other involves fine-tuning. Both methods are targeted for hallucination heads to reduce their reliance on text tokens. Notably, our methods achieve up to 1.7x reduction in hallucination rate for the LLaVA-v1.5-7B model in COCO captioning task, outperforming existing baselines. Overall, our findings suggest that hallucinations in LVLMs are likely to stem from certain modules, and targeted interventions can effectively mitigate these issues.

Extensive pre-training with large data is indispensable for downstream geometry and semantic visual perception tasks. Thanks to large-scale text-to-image (T2I) pretraining, recent works show promising results by simply fine-tuning T2I diffusion models for a few dense perception tasks. However, several crucial design decisions in this process still lack comprehensive justification, encompassing the necessity of the multi-step diffusion mechanism, training strategy, inference ensemble strategy, and fine-tuning data quality. In this work, we conduct a thorough investigation into critical factors that affect transfer efficiency and performance when using diffusion priors. Our key findings are: 1) High-quality fine-tuning data is paramount for both semantic and geometry perception tasks. 2) As a special case of the diffusion scheduler by setting its hyper-parameters, the multi-step generation can be simplified to a one-step fine-tuning paradigm without any loss of performance, while significantly speeding up inference. 3) Apart from fine-tuning the diffusion model with only latent space supervision, task-specific supervision can be beneficial to enhance fine-grained details. These observations culminate in the development of GenPercept, an effective deterministic one-step fine-tuning paradigm tailored for dense visual perception tasks exploiting diffusion priors. Different from the previous multi-step methods, our paradigm offers a much faster inference speed, and can be seamlessly integrated with customized perception decoders and loss functions for task-specific supervision, which can be critical for improving the fine-grained details of predictions. Comprehensive experiments on a diverse set of dense visual perceptual tasks, including monocular depth estimation, surface normal estimation, image segmentation, and matting, are performed to demonstrate the remarkable adaptability and effectiveness of our proposed method. Code: https://github.com/aim-uofa/GenPercept

Recent studies have shown that Transformers can perform in-context reinforcement learning (RL) by imitating existing RL algorithms, enabling sample-efficient adaptation to unseen tasks without parameter updates. However, these models also inherit the suboptimal behaviors of the RL algorithms they imitate. This issue primarily arises due to the gradual update rule employed by those algorithms. Model-based planning offers a promising solution to this limitation by allowing the models to simulate potential outcomes before taking action, providing an additional mechanism to deviate from the suboptimal behavior. Rather than learning a separate dynamics model, we propose Distillation for In-Context Planning (DICP), an in-context model-based RL framework where Transformers simultaneously learn environment dynamics and improve policy in-context. We evaluate DICP across a range of discrete and continuous environments, including Darkroom variants and Meta-World. Our results show that DICP achieves state-of-the-art performance while requiring significantly fewer environment interactions than baselines, which include both model-free counterparts and existing meta-RL methods.

Federated reinforcement learning (FedRL) enables multiple agents to collaboratively learn a policy without needing to share the local trajectories collected during agent-environment interactions. However, in practice, the environments faced by different agents are often heterogeneous, but since existing FedRL algorithms learn a single policy across all agents, this may lead to poor performance. In this paper, we introduce a personalized FedRL framework (PFedRL) by taking advantage of possibly shared common structure among agents in heterogeneous environments. Specifically, we develop a class of PFedRL algorithms named PFedRL-Rep that learns (1) a shared feature representation collaboratively among all agents, and (2) an agent-specific weight vector personalized to its local environment. We analyze the convergence of PFedTD-Rep, a particular instance of the framework with temporal difference (TD) learning and linear representations. To the best of our knowledge, we are the first to prove a linear convergence speedup with respect to the number of agents in the PFedRL setting. To achieve this, we show that PFedTD-Rep is an example of federated two-timescale stochastic approximation with Markovian noise. Experimental results demonstrate that PFedTD-Rep, along with an extension to the control setting based on deep Q-networks (DQN), not only improve learning in heterogeneous settings, but also provide better generalization to new environments.

Amortized inference is the task of training a parametric model, such as a neural network, to approximate a distribution with a given unnormalized density where exact sampling is intractable. When sampling is modeled as a sequential decision-making process, reinforcement learning (RL) methods, such as generative flow networks, can be used to train the sampling policy. Off-policy RL training facilitates the discovery of diverse, high-reward candidates, but existing methods still face challenges in efficient exploration. We propose to use an adaptive training distribution (the Teacher) to guide the training of the primary amortized sampler (the Student). The Teacher, an auxiliary behavior model, is trained to sample high-loss regions of the Student and can generalize across unexplored modes, thereby enhancing mode coverage by providing an efficient training curriculum. We validate the effectiveness of this approach in a synthetic environment designed to present an exploration challenge, two diffusion-based sampling tasks, and four biochemical discovery tasks demonstrating its ability to improve sample efficiency and mode coverage. Source code is available at https://github.com/alstn12088/adaptive-teacher.

We present the _Fourier Sliced-Wasserstein (FSW) embedding_—a novel method to embed multisets and measures over $\mathbb{R}^d$ into Euclidean space. Our proposed embedding approximately preserves the sliced Wasserstein distance on distributions, thereby yielding geometrically meaningful representations that better capture the structure of the input. Moreover, it is injective on measures and _bi-Lipschitz_ on multisets—a significant advantage over prevalent methods based on sum- or max-pooling, which are provably not bi-Lipschitz, and, in many cases, not even injective. The required output dimension for these guarantees is near-optimal: roughly $2 N d$, where $N$ is the maximal input multiset size. Furthermore, we prove that it is _impossible_ to embed distributions over $\mathbb{R}^d$ into Euclidean space in a bi-Lipschitz manner. Thus, the metric properties of our embedding are, in a sense, the best possible. Through numerical experiments, we demonstrate that our method yields superior multiset representations that improve performance in practical learning tasks. Specifically, we show that (a) a simple combination of the FSW embedding with an MLP achieves state-of-the-art performance in learning the (non-sliced) Wasserstein distance; and (b) replacing max-pooling with the FSW embedding makes PointNet significantly more robust to parameter reduction, with only minor performance degradation even after a 40-fold reduction.

Predicting drug efficacy and safety in vivo requires information on biological responses (e.g., cell morphology and gene expression) to small molecule perturbations. However, current molecular representation learning methods do not provide a comprehensive view of cell states under these perturbations and struggle to remove noise, hindering model generalization. We introduce the Information Alignment (InfoAlign) approach to learn molecular representations through the information bottleneck method in cells. We integrate molecules and cellular response data as nodes into a context graph, connecting them with weighted edges based on chemical, biological, and computational criteria. For each molecule in a training batch, InfoAlign optimizes the encoder's latent representation with a minimality objective to discard redundant structural information. A sufficiency objective decodes the representation to align with different feature spaces from the molecule's neighborhood in the context graph. We demonstrate that the proposed sufficiency objective for alignment is tighter than existing encoder-based contrastive methods. Empirically, we validate representations from InfoAlign in two downstream applications: molecular property prediction against up to 27 baseline methods across four datasets, plus zero-shot molecule-morphology matching. The code and model are available at https://github.com/liugangcode/InfoAlign.

In this paper, we focus on enhancing a diffusion-based text-to-video (T2V) model during the post-training phase by distilling a highly capable consistency model from a pretrained T2V model. Our proposed method, T2V-Turbo-v2, introduces a significant advancement by integrating various supervision signals, including high-quality training data, reward model feedback, and conditional guidance, into the consistency distillation process. Through comprehensive ablation studies, we highlight the crucial importance of tailoring datasets to specific learning objectives and the effectiveness of learning from diverse reward models for enhancing both the visual quality and text-video alignment. Additionally, we highlight the vast design space of conditional guidance strategies, which centers on designing an effective energy function to augment the teacher ODE solver. We demonstrate the potential of this approach by extracting motion guidance from the training datasets and incorporating it into the ODE solver, showcasing its effectiveness in improving the motion quality of the generated videos with the improved motion-related metrics from VBench and T2V-CompBench. Empirically, our T2V-Turbo-v2 establishes a new state-of-the-art result on VBench, **with a Total score of 85.13**, surpassing proprietary systems such as Gen-3 and Kling.

Adam is a widely used optimizer in neural network training due to its adaptive learning rate. However, because different data samples influence model updates to varying degrees, treating them equally can lead to inefficient convergence. To address this, a prior work proposed adapting the sampling distribution using a bandit framework to select samples adaptively. While promising, the bandit-based variant of Adam suffers from limited theoretical guarantees. In this paper, we introduce \textit{Adam with Combinatorial Bandit Sampling} (AdamCB), which integrates combinatorial bandit techniques into Adam to resolve these issues. AdamCB is able to fully utilize feedback from multiple samples at once, enhancing both theoretical guarantees and practical performance. Our regret analysis shows that AdamCB achieves faster convergence than Adam-based methods including the previous bandit-based variant. Numerical experiments demonstrate that AdamCB consistently outperforms existing methods.

Most traditional causal discovery methods assume that all task-relevant variables are observed, an assumption often violated in practice. Although some recent works allow the presence of latent variables, they typically assume the absence of certain special causal relations to ensure a degree of simplicity, which might also be invalid in real-world scenarios. This paper tackles a challenging and important setting where latent and observed variables are interconnected through complex causal relations. Under a pure children assumption ensuring that latent variables leave adequate footprints in observed variables, we develop novel theoretical results, leading to an efficient causal discovery algorithm which is the first one capable of handling the setting with both latent variables and complex relations within polynomial time. Our algorithm first sequentially identifies latent variables from leaves to roots and then sequentially infers causal relations from roots to leaves. Moreover, we prove trustworthiness of our algorithm, meaning that when the assumption is invalid, it can raise an error signal rather than draw an incorrect causal conclusion, thus preventing potential damage to downstream tasks. We demonstrate the efficacy of our algorithm through experiments. Our work significantly enhances efficiency and reliability of causal discovery in complex systems. Our code is available at: https://github.com/XiuchuanLi/ICLR2025-ETCD

Autoregressive (AR) models have reformulated image generation as next-token prediction, demonstrating remarkable potential and emerging as strong competitors to diffusion models. However, control-to-image generation, akin to ControlNet, remains largely unexplored within AR models. Although a natural approach, inspired by advancements in Large Language Models, is to tokenize control images into tokens and prefill them into the autoregressive model before decoding image tokens, it still falls short in generation quality compared to ControlNet and suffers from inefficiency. To this end, we introduce ControlAR, an efficient and effective framework for integrating spatial controls into autoregressive image generation models. Firstly, we explore control encoding for AR models and propose a lightweight control encoder to transform spatial inputs (e.g., canny edges or depth maps) into control tokens. Then ControlAR exploits the conditional decoding method to generate the next image token conditioned on the per-token fusion between control and image tokens, similar to positional encodings. Compared to prefilling tokens, using conditional decoding significantly strengthens the control capability of AR models but also maintains the model efficiency. Furthermore, the proposed ControlAR surprisingly empowers AR models with arbitrary-resolution image generation via conditional decoding and specific controls. Extensive experiments can demonstrate the controllability of the proposed ControlAR for the autoregressive control-to-image generation across diverse inputs, including edges, depths, and segmentation masks. Furthermore, both quantitative and qualitative results indicate that ControlAR surpasses previous state-of-the-art controllable diffusion models, e.g., ControlNet++.