ICLR 2025 论文列表

Supervised machine learning techniques are increasingly being adopted to speed up electronic structure predictions, serving as alternatives to first-principles methods like Density Functional Theory (DFT). Although current DFT datasets mainly emphasize chemical properties and atomic forces, the precise prediction of electronic charge density is essential for accurately determining a system's total energy and ground state properties. In this study, we introduce a novel electronic charge density dataset named ECD, which encompasses 140,646 stable crystal geometries with medium-precision Perdew–Burke–Ernzerhof (PBE) functional data. Within this dataset, a subset of 7,147 geometries includes high-precision electronic charge density data calculated using the Heyd–Scuseria–Ernzerhof (HSE) functional in DFT. By designing various benchmark tasks for crystalline materials and emphasizing training with large-scale PBE data while fine-tuning with a smaller subset of high-precision HSE data, we demonstrate the efficacy of current machine learning models in predicting electronic charge densities. The ECD dataset and baseline models are open-sourced to support community efforts in developing new methodologies and accelerating materials design and applications.

We introduce Generator Matching, a modality-agnostic framework for generative modeling using arbitrary Markov processes. Generators characterize the infinitesimal evolution of a Markov process, which we leverage for generative modeling in a similar vein to flow matching: we construct conditional generators which generate single data points, then learn to approximate the marginal generator which generates the full data distribution. We show that Generator Matching unifies various generative modeling methods, including diffusion models, flow matching and discrete diffusion models. Furthermore, it expands the design space to new and unexplored Markov processes such as jump processes. Finally, Generator Matching enables the construction of superpositions of Markov generative models and enables the construction of multimodal models in a rigorous manner. We empirically validate our method on image and multimodal generation, e.g. showing that superposition with a jump process improves performance.

How to balance between exploration and exploitation in an uncertain environment is a central challenge in reinforcement learning. In contrast, humans and animals have demonstrated superior exploration efficiency in novel environments. To understand how the brain’s neural network controls exploration under uncertainty, we analyzed the dynamical systems model of a biological neural network that controls explore-exploit decisions during foraging. Mathematically, this model (named the Brain Bandit Net, or BBN) is a special type of stochastic continuous Hopfield network. We show through theory and simulation that BBN can perform posterior sampling of action values with a tunable bias towards or against uncertain options. We then demonstrate that, in multi-armed bandit (MAB) tasks, BBN can generate probabilistic choice behavior with a flexible uncertainty bias resembling human and animal choice patterns. In addition to its high efficiency in MAB tasks, BBN can also be embedded with reinforcement learning algorithms to accelerate learning in MDP tasks. Altogether, our findings reveal the theoretical foundation for efficient exploration in biological neural networks and propose a general, brain-inspired algorithm for enhancing exploration in RL.

Large Language Models (LLMs) are increasingly deployed as chatbots, yet their ability to personalize responses to user preferences remains limited. We introduce PrefEval, a benchmark for evaluating LLMs' ability to infer, memorize and adhere to user preferences in long-context conversational setting. PrefEval comprises 3,000 manually curated user preference and query pairs spanning 20 topics. PrefEval contains user personalization or preference information in both explicit and implicit preference forms, and evaluates LLM performance using a generation and a classification task. With PrefEval, we have evaluated 10 open-sourced and proprietary LLMs in multi-session conversations with varying context lengths up to 100k tokens. We benchmark with various prompting, iterative feedback, and retrieval-augmented generation methods. Our benchmarking effort reveals that state-of-the-art LLMs face significant challenges in following users' preference during conversations. In particular, in zero-shot settings, preference following accuracy falls below 10\% at merely 10 turns (~3k tokens) across most evaluated models. Even with advanced prompting and retrieval methods, preference following still deteriorates in long-context conversations. Furthermore, we show that fine-tuning on PrefEval significantly improves performance. We believe PrefEval serves as a valuable resource for measuring, understanding, and enhancing LLMs' proactive preference following abilities, paving the way for personalized conversational agents.

We propose the Large View Synthesis Model (LVSM), a novel transformer-based approach for scalable and generalizable novel view synthesis from sparse-view inputs. We introduce two architectures: (1) an encoder-decoder LVSM, which encodes input image tokens into a fixed number of 1D latent tokens, functioning as a fully learned scene representation, and decodes novel-view images from them; and (2) a decoder-only LVSM, which directly maps input images to novel-view outputs, completely eliminating intermediate scene representations. Both models bypass the 3D inductive biases used in previous methods---from 3D representations (e.g., NeRF, 3DGS) to network designs (e.g., epipolar projections, plane sweeps)---addressing novel view synthesis with a fully data-driven approach. While the encoder-decoder model offers faster inference due to its independent latent representation, the decoder-only LVSM achieves superior quality, scalability, and zero-shot generalization, outperforming previous state-of-the-art methods by 1.5 to 3.5 dB PSNR. Comprehensive evaluations across multiple datasets demonstrate that both LVSM variants achieve state-of-the-art novel view synthesis quality, delivering superior performance even with reduced computational resources (1-2 GPUs). Please see our anonymous website for more details: https://haian-jin.github.io/projects/LVSM/

Tool learning enables Large Language Models (LLMs) to interact with external environments by invoking tools, serving as an effective strategy to mitigate the limitations inherent in their pre-training data. In this process, tool documentation plays a crucial role by providing usage instructions for LLMs, thereby facilitating effective tool utilization. This paper concentrates on the critical challenge of bridging the comprehension gap between LLMs and external tools due to the inadequacies and inaccuracies inherent in existing human-centric tool documentation. We propose a novel framework, DRAFT, aimed at Dynamically Refining tool documentation through the Analysis of Feedback and Trials emanating from LLMs' interactions with external tools. This methodology pivots on an innovative trial-and-error approach, consisting of three distinct learning phases: experience gathering, learning from experience, and documentation rewriting, to iteratively enhance the tool documentation. This process is further optimized by implementing a diversity-promoting exploration strategy to ensure explorative diversity and a tool-adaptive termination mechanism to prevent overfitting while enhancing efficiency. Extensive experiments on multiple datasets demonstrate that DRAFT's iterative, feedback-based refinement significantly ameliorates documentation quality, fostering a deeper comprehension and more effective utilization of tools by LLMs. Notably, our analysis reveals that the tool documentation refined via our approach demonstrates robust cross-model generalization capabilities.

Artificially intelligent agents are increasingly being integrated into human decision-making: from large language model (LLM) assistants to autonomous vehicles. These systems often optimize their individual objective, leading to conflicts, particularly in general-sum games where naive reinforcement learning agents empirically converge to Pareto-suboptimal Nash equilibria. To address this issue, opponent shaping has emerged as a paradigm for finding socially beneficial equilibria in general-sum games. In this work, we introduce Advantage Alignment, a family of algorithms derived from first principles that perform opponent shaping efficiently and intuitively. We achieve this by aligning the advantages of interacting agents, increasing the probability of mutually beneficial actions when their interaction has been positive. We prove that existing opponent shaping methods implicitly perform Advantage Alignment. Compared to these methods, Advantage Alignment simplifies the mathematical formulation of opponent shaping, reduces the computational burden and extends to continuous action domains. We demonstrate the effectiveness of our algorithms across a range of social dilemmas, achieving state-of-the-art cooperation and robustness against exploitation.

Reward models are critical in techniques like Reinforcement Learning from Human Feedback (RLHF) and Inference Scaling Laws, where they guide language model alignment and select optimal responses. Despite their importance, existing reward model benchmarks often evaluate models by asking them to distinguish between responses generated by models of varying power. However, this approach fails to assess reward models on subtle but critical content changes and variations in style, resulting in a low correlation with policy model performance. To this end, we introduce RM-Bench, a novel benchmark designed to evaluate reward models based on their sensitivity to subtle content differences and resistance to style biases. Extensive experiments demonstrate that RM-Bench strongly correlates with policy model performance, making it a reliable reference for selecting reward models to align language models effectively. We evaluate nearly 40 reward models on RM-Bench. Our results reveal that even state-of-the-art models achieve an average performance of only 46.6%, which falls short of random-level accuracy (50%) when faced with style bias interference. These findings highlight the significant room for improvement in current reward models.

Understanding the physical world is a fundamental challenge in embodied AI, critical for enabling agents to perform complex tasks and operate safely in real-world environments. While Vision-Language Models (VLMs) have shown great promise in reasoning and task planning for embodied agents, their ability to comprehend physical phenomena remains extremely limited. To close this gap, we introduce PhysBench, a comprehensive benchmark designed to evaluate VLMs' physical world understanding capability across a diverse set of tasks. PhysBench contains 10,002 entries of interleaved video-image-text data, categorized into four major domains: physical object properties, physical object relationships, physical scene understanding, and physics-based dynamics, further divided into 19 subclasses and 8 distinct capability dimensions. Our extensive experiments, conducted on 75 representative VLMs, reveal that while these models excel in common-sense reasoning, they struggle with understanding the physical world---likely due to the absence of physical knowledge in their training data and the lack of embedded physical priors. To tackle the shortfall, we introduce PhysAgent, a novel framework that combines the generalization strengths of VLMs with the specialized expertise of vision models, significantly enhancing VLMs' physical understanding across a variety of tasks, including an 18.4\% improvement on GPT-4o. Furthermore, our results demonstrate that enhancing VLMs' physical world understanding capabilities can help embodied agents such as MOKA. We believe that PhysBench and PhysAgent offer valuable insights and contribute to bridging the gap between VLMs and physical world understanding. [Project Page is here](https://physbench.github.io/)

Reinforcement Learning with Human Feedback (RLHF) has achieved great success in aligning large language models (LLMs) with human preferences. Prevalent RLHF approaches are reward-based, following the Bradley-Terry (BT) model assumption, which may not fully capture the complexity of human preferences. In this paper, we explore RLHF under a general preference framework and approach it from a game-theoretic perspective. Specifically, we formulate the problem as a two-player game and propose a novel online algorithm, iterative Nash policy optimization (INPO). The key idea is to let the policy play against itself via no- regret learning, thereby approximating the Nash policy. Unlike previous methods, INPO bypasses the need for estimating the expected win rate for individual responses, which typically incurs high computational or annotation costs. Instead, we introduce a new loss objective that is directly minimized over a preference dataset. We provide theoretical analysis for our approach and demonstrate its effectiveness through experiments on various representative benchmarks. With an LLaMA-3-8B-based SFT model, INPO achieves a 42.6% length-controlled win rate on AlpacaEval 2.0 and a 37.8% win rate on Arena-Hard, showing substantial improvement over the state-of-the-art online RLHF algorithms.

Protein family design emerges as a promising alternative by combining the advantages of de novo protein design and mutation-based directed evolution.In this paper, we propose ProfileBFN, the Profile Bayesian Flow Networks, for specifically generative modeling of protein families. ProfileBFN extends the discrete Bayesian Flow Network from an MSA profile perspective, which can be trained on single protein sequences by regarding it as a degenerate profile, thereby achieving efficient protein family design by avoiding large-scale MSA data construction and training. Empirical results show that ProfileBFN has a profound understanding of proteins. When generating diverse and novel family proteins, it can accurately capture the structural characteristics of the family. The enzyme produced by this method is more likely than the previous approach to have the corresponding function, offering better odds of generating diverse proteins with the desired functionality.

Gradient-based interpretations often require an anchor point of comparison to avoid saturation in computing feature importance. We show that current baselines defined using static functions—constant mapping, averaging or blurring—inject harmful colour, texture or frequency assumptions that deviate from model behaviour. This leads to accumulation of irregular gradients, resulting in attribution maps that are biased, fragile and manipulable. Departing from the static approach, we propose $\texttt{UNI}$ to compute an (un)learnable, debiased and adaptive baseline by perturbing the input towards an $\textit{unlearning direction}$ of steepest ascent. Our method discovers reliable baselines and succeeds in erasing salient features, which in turn locally smooths the high-curvature decision boundaries. Our analyses point to unlearning as a promising avenue for generating faithful, efficient and robust interpretations.

Extensive research efforts have been put into characterizing and constructing maximally separating multiset and graph neural networks. However, recent empirical evidence suggests the notion of separation itself doesn't capture several interesting phenomena. On the one hand, the quality of this separation may be very weak, to the extent that the embeddings of "separable" objects might even be considered identical when using fixed finite precision. On the other hand, architectures which aren't capable of separation in theory, somehow achieve separation when taking the network to be wide enough. In this work, we address both of these issues, by proposing a novel pair-wise separation quality analysis framework which is based on an adaptation of Lipschitz and Hölder stability to parametric functions. The proposed framework, which we name Hölder in expectation, allows for separation quality analysis, without restricting the analysis to embeddings that can separate all the input space simultaneously. We prove that common sum-based models are lower-Hölder in expectation, with an exponent that decays rapidly with the network's depth . Our analysis leads to adversarial examples of graphs which can be separated by three 1-WL iterations, but cannot be separated in practice by standard maximally powerful Message Passing Neural Networks (MPNNs). To remedy this, we propose two novel MPNNs with improved separation quality, one of which is lower Lipschitz in expectation. We show these MPNNs can easily classify our adversarial examples, and compare favorably with standard MPNNs on standard graph learning tasks.

We introduce NoPoSplat, a feed-forward model capable of reconstructing 3D scenes parameterized by 3D Gaussians from unposed sparse multi-view images. Our model, trained exclusively with photometric loss, achieves real-time 3D Gaussian reconstruction during inference. To eliminate the need for accurate pose input during reconstruction, we anchor one input view's local camera coordinates as the canonical space and train the network to predict Gaussian primitives for all views within this space. This approach obviates the need to transform Gaussian primitives from local coordinates into a global coordinate system, thus avoiding errors associated with per-frame Gaussians and pose estimation. To resolve scale ambiguity, we design and compare various intrinsic embedding methods, ultimately opting to convert camera intrinsics into a token embedding and concatenate it with image tokens as input to the model, enabling accurate scene scale prediction. We utilize the reconstructed 3D Gaussians for novel view synthesis and pose estimation tasks and propose a two-stage coarse-to-fine pipeline for accurate pose estimation. Experimental results demonstrate that our pose-free approach can achieve superior novel view synthesis quality compared to pose-required methods, particularly in scenarios with limited input image overlap. For pose estimation, our method, trained without ground truth depth or explicit matching loss, significantly outperforms the state-of-the-art methods with substantial improvements. This work makes significant advances in pose-free generalizable 3D reconstruction and demonstrates its applicability to real-world scenarios. Code and trained models are available at https://noposplat.github.io/.

Inspired by the Kolmogorov-Arnold representation theorem, we propose Kolmogorov-Arnold Networks (KANs) as promising alternatives to Multi-Layer Perceptrons (MLPs). While MLPs have fixed activation functions on nodes ("neurons''), KANs have learnable activation functions on edges ("weights''). KANs have no linear weights at all -- every weight parameter is replaced by a univariate function parametrized as a spline. We show that this seemingly simple change makes KANs outperform MLPs in terms of accuracy and interpretability, on small-scale AI + Science tasks. For accuracy, smaller KANs can achieve comparable or better accuracy than larger MLPs in function fitting tasks. Theoretically and empirically, KANs possess faster neural scaling laws than MLPs. For interpretability, KANs can be intuitively visualized and can easily interact with human users. Through two examples in mathematics and physics, KANs are shown to be useful ``collaborators'' helping scientists (re)discover mathematical and physical laws. In summary, KANs are promising alternatives for MLPs. Despite the slow training of KANs, their improved accuracy and interpretability show the potential to improve today's deep learning models which rely heavily on MLPs. More research is necessary to make KANs' training more efficient.

Transformer tends to overallocate attention to irrelevant context. In this work, we introduce Diff Transformer, which amplifies attention to the relevant context while canceling noise. Specifically, the differential attention mechanism calculates attention scores as the difference between two separate softmax attention maps. The subtraction cancels noise, promoting the emergence of sparse attention patterns. Experimental results on language modeling show that Diff Transformer outperforms Transformer in various settings of scaling up model size and training tokens. More intriguingly, it offers notable advantages in practical applications, such as long-context modeling, key information retrieval, hallucination mitigation, in-context learning, and reduction of activation outliers. By being less distracted by irrelevant context, Diff Transformer can mitigate hallucination in question answering and text summarization. For in-context learning, Diff Transformer not only enhances accuracy but is also more robust to order permutation, which was considered as a chronic robustness issue. The results position Diff Transformer as a highly effective and promising architecture for large language models.

Diffusion models and flow matching models have enabled generating diverse and realistic images by learning to transfer noise to data. However, sampling from these models involves iterative denoising over many neural network passes, making generation slow and expensive. Previous approaches for speeding up sampling require complex training regimes, such as multiple training phases, multiple networks, or fragile scheduling. We introduce Shortcut Models, a family of generative models that use a single network and training phase to produce high-quality samples in a single or multiple sampling steps. Shortcut models condition the network not only on the current noise level but also on the desired step size, allowing the model to skip ahead in the generation process. Across a wide range of sampling step budgets, shortcut models consistently produce higher quality samples than previous approaches, such as consistency models and reflow. Compared to distillation, shortcut models reduce complexity to a single network and training phase and additionally allow varying step budgets at inference time.

Large language models (LLMs) encounter computational challenges during long-sequence inference, especially in the attention pre-filling phase, where the complexity grows quadratically with the prompt length. Previous efforts to mitigate these challenges have relied on fixed sparse attention patterns or identifying sparse attention patterns based on limited cases. However, these methods lacked the flexibility to efficiently adapt to varying input demands. In this paper, we introduce FlexPrefill, a Flexible sparse Pre-filling mechanism that dynamically adjusts sparse attention patterns and computational budget in real-time to meet the specific requirements of each input and attention head. The flexibility of our method is demonstrated through two key innovations: 1) Query-Aware Sparse Pattern Determination: By measuring Jensen-Shannon divergence, this component adaptively switches between query-specific diverse attention patterns and predefined attention patterns. 2) Cumulative-Attention Based Index Selection: This component dynamically selects query-key indexes to be computed based on different attention patterns, ensuring the sum of attention scores meets a predefined threshold. FlexPrefill adaptively optimizes the sparse pattern and sparse ratio of each attention head based on the prompt, enhancing efficiency in long-sequence inference tasks. Experimental results show significant improvements in both speed and accuracy over prior methods, providing a more flexible and efficient solution for LLM inference.

Graph neural networks (GNNs) -- learn graph representations by exploiting the graph's sparsity, connectivity, and symmetries -- have become indispensable for learning geometric data like molecules. However, the most used graphs (e.g., radial cutoff graphs) in molecular modeling lack theoretical guarantees for achieving connectivity and sparsity simultaneously, which are essential for the performance and scalability of GNNs. Furthermore, existing widely used graph construction methods for molecules lack rigidity, limiting GNNs' ability to exploit graph nodes' spatial arrangement. In this paper, we introduce a new hyperparameter-free graph construction of molecules and beyond with sparsity, connectivity, and rigidity guarantees. Remarkably, our method consistently generates connected and sparse graphs with the edge-to-node ratio being bounded above by 3. Our graphs' rigidity guarantees that edge distances and dihedral angles are sufficient to uniquely determine the general spatial arrangements of atoms. We substantiate the effectiveness and efficiency of our proposed graphs in various molecular modeling benchmarks. Code is available at https://github.com/shihhsinwang0214/SCHull.