ICLR 2025 论文列表

In recent years, there has been increasing attention on the capabilities of large-scale models, particularly in handling complex tasks that small-scale models are unable to perform. Notably, large language models (LLMs) have demonstrated ``intelligent'' abilities such as complex reasoning and abstract language comprehension, reflecting cognitive-like behaviors. However, current research on emergent abilities in large models predominantly focuses on the relationship between model performance and size, leaving a significant gap in the systematic quantitative analysis of the internal structures and mechanisms driving these emergent abilities. Drawing inspiration from neuroscience research on brain network structure and self-organization, we propose (i) a general network representation of large models, (ii) a new analytical framework — *Neuron-based Multifractal Analysis (NeuroMFA)* - for structural analysis, and (iii) a novel structure-based metric as a proxy for emergent abilities of large models. By linking structural features to the capabilities of large models, *NeuroMFA* provides a quantitative framework for analyzing emergent phenomena in large models. Our experiments show that the proposed method yields a comprehensive measure of the network's evolving heterogeneity and organization, offering theoretical foundations and a new perspective for investigating emergence in large models.

Random Forests are widely recognized for establishing efficacy in classification and regression tasks, standing out in various domains such as medical diagnosis, finance, and personalized recommendations. These domains, however, are inherently sensitive to privacy concerns, as personal and confidential data are involved. With increasing demand for the right to be forgotten, particularly under regulations such as GDPR and CCPA, the ability to perform machine unlearning has become crucial for Random Forests. However, insufficient attention was paid to this topic, and existing approaches face difficulties in being applied to real-world scenarios. Addressing this gap, we propose the DynFrs framework designed to enable efficient machine unlearning in Random Forests while preserving predictive accuracy. Dynfrs leverages subsampling method Occ(q) and a lazy tag strategy Lzy, and is still adaptable to any Random Forest variant. In essence, Occ(q) ensures that each sample in the training set occurs only in a proportion of trees so that the impact of deleting samples is limited, and Lzy delays the reconstruction of a tree node until necessary, thereby avoiding unnecessary modifications on tree structures. In experiments, applying Dynfrs on Extremely Randomized Trees yields substantial improvements, achieving orders of magnitude faster unlearning performance and better predictive accuracy than existing machine unlearning methods for Random Forests.

We introduce Chunk-Distilled Language Modeling (CD-LM), an approach to text generation that addresses two challenges in current large language models (LLMs): the inefficiency of token-level generation, and the difficulty of adapting to new data and knowledge. Our method combines deep network-based LLMs with a straightforward retrieval module, which allows the generation of multi-token text chunks at a single decoding step. Our retrieval framework enables flexible construction of model- or domain-specific datastores, either leveraging the internal knowledge of existing models, or incorporating expert insights from human-annotated corpora. This adaptability allows for enhanced control over the language model's distribution without necessitating additional training. We present the CD-LM formulation along with performance metrics demonstrating its ability to improve language model performance and efficiency across a diverse set of downstream applications. Code and data will be made publicly available.

Offline safe reinforcement learning (OSRL) aims to learn policies with high rewards while satisfying safety constraints solely from data collected offline. However, the learned policies often struggle to handle states and actions that are not present or out-of-distribution (OOD) from the offline dataset, which can result in violation of the safety constraints or overly conservative behaviors during their online deployment. Moreover, many existing methods are unable to learn policies that can adapt to varying constraint thresholds. To address these challenges, we propose constraint-conditioned actor-critic (CCAC), a novel OSRL method that models the relationship between state-action distributions and safety constraints, and leverages this relationship to regularize critics and policy learning. CCAC learns policies that can effectively handle OOD data and adapt to varying constraint thresholds. Empirical evaluations on the $\texttt{DSRL}$ benchmarks show that CCAC significantly outperforms existing methods for learning adaptive, safe, and high-reward policies.

In-context learning (ICL) has revolutionized natural language processing by enabling models to adapt to diverse tasks with only a few illustrative examples. However, the exploration of ICL within the field of computer vision remains limited. Inspired by Chain-of-Thought (CoT) prompting in the language domain, we propose Chain-of-Focus (CoF) Prompting, which enhances vision models by enabling step-by-step visual comprehension. CoF Prompting addresses the challenges of absent logical structure in visual data by generating intermediate reasoning steps through visual saliency. Moreover, it provides a solution for creating tailored prompts from visual inputs by selecting contextually informative prompts based on query similarity and target richness. The significance of CoF prompting is demonstrated by the recent introduction of Large Autoregressive Vision Models (LAVMs), which predict downstream targets via in-context learning with pure visual inputs. By integrating intermediate reasoning steps into visual prompts and effectively selecting the informative ones, the LAVMs are capable of generating significantly better inferences. Extensive experiments on downstream visual understanding tasks validate the effectiveness of our proposed method for visual in-context learning.

Representing images or videos as object-level feature vectors, rather than pixel-level feature maps, facilitates advanced visual tasks. Object-Centric Learning (OCL) primarily achieves this by reconstructing the input under the guidance of Variational Autoencoder (VAE) intermediate representation to drive so-called slots to aggregate as much object information as possible. However, existing VAE guidance does not explicitly address that objects can vary in pixel sizes while models typically excel at specific pattern scales. We propose Multi-Scale Fusion (MSF) to enhance VAE guidance for OCL training. To ensure objects of all sizes fall within VAE's comfort zone, we adopt the image pyramid, which produces intermediate representations at multiple scales; To foster scale-invariance/variance in object super-pixels, we devise inter/intra-scale fusion, which augments low-quality object super-pixels of one scale with corresponding high-quality super-pixels from another scale. On standard OCL benchmarks, our technique improves mainstream methods, including state-of-the-art diffusion-based ones. The source code is available on https://github.com/Genera1Z/MultiScaleFusion.

Post-translational modifications (PTMs) profoundly expand the complexity and functionality of the proteome, regulating protein attributes and interactions that are crucial for biological processes. Accurately predicting PTM sites and their specific types is therefore essential for elucidating protein function and understanding disease mechanisms. Existing computational approaches predominantly focus on protein sequences to predict PTM sites, driven by the recognition of sequence-dependent motifs. However, these approaches often overlook protein structural contexts. In this work, we first compile a large-scale sequence-structure PTM dataset, which serves as the foundation for fair comparison. We introduce the MeToken model, which tokenizes the micro-environment of each amino acid, integrating both sequence and structural information into unified discrete tokens. This model not only captures the typical sequence motifs associated with PTMs but also leverages the spatial arrangements dictated by protein tertiary structures, thus providing a holistic view of the factors influencing PTM sites. Designed to address the long-tail distribution of PTM types, MeToken employs uniform sub-codebooks that ensure even the rarest PTMs are adequately represented and distinguished. We validate the effectiveness and generalizability of MeToken across multiple datasets, demonstrating its superior performance in accurately identifying PTM types. The results underscore the importance of incorporating structural data and highlight MeToken's potential in facilitating accurate and comprehensive PTM predictions, which could significantly impact proteomics research.

Advancements in neural networks have significantly enhanced the performance of classification models, achieving remarkable accuracy across diverse datasets. However, these models often lack transparency and do not support interactive reasoning with human users, which are essential attributes for applications that require trust and user engagement. To overcome these limitations, we introduce an innovative framework, Neural Causal Graph (NCG), that integrates causal inference with neural networks to enable interpretable and intervenable reasoning. We then propose an intervention training method to model the intervention probability of the prediction, serving as a contextual prompt to facilitate the fine-grained reasoning and human-AI interaction abilities of NCG. Our experiments show that the proposed framework significantly enhances the performance of traditional classification baselines. Furthermore, NCG achieves nearly 95\% top-1 accuracy on the ImageNet dataset by employing a test-time intervention method. This framework not only supports sophisticated post-hoc interpretation but also enables dynamic human-AI interactions, significantly improving the model's transparency and applicability in real-world scenarios.

Sound plays a major role in human perception. Along with vision, it provides essential information for understanding our surroundings. Despite advances in neural implicit representations, learning acoustics that align with visual scenes remains a challenge. We propose NeRAF, a method that jointly learns acoustic and radiance fields. NeRAF synthesizes both novel views and spatialized room impulse responses (RIR) at new positions by conditioning the acoustic field on 3D scene geometric and appearance priors from the radiance field. The generated RIR can be applied to auralize any audio signal. Each modality can be rendered independently and at spatially distinct positions, offering greater versatility. We demonstrate that NeRAF generates high-quality audio on SoundSpaces and RAF datasets, achieving significant performance improvements over prior methods while being more data-efficient. Additionally, NeRAF enhances novel view synthesis of complex scenes trained with sparse data through cross-modal learning. NeRAF is designed as a Nerfstudio module, providing convenient access to realistic audio-visual generation. Project page: https://amandinebtto.github.io/NeRAF

Deep learning models lack shift invariance, making them sensitive to input shifts that cause changes in output. While recent techniques seek to address this for images, our findings show that these approaches fail to provide shift-invariance in time series, where the data generation mechanism is more challenging due to the interaction of low and high frequencies. Worse, they also decrease performance across several tasks. In this paper, we propose a novel differentiable bijective function that maps samples from their high-dimensional data manifold to another manifold of the same dimension, without any dimensional reduction. Our approach guarantees that samples---when subjected to random shifts---are mapped to a unique point in the manifold while preserving all task-relevant information without loss. We theoretically and empirically demonstrate that the proposed transformation guarantees shift-invariance in deep learning models without imposing any limits to the shift. Our experiments on six time series tasks with state-of-the-art methods show that our approach consistently improves the performance while enabling models to achieve complete shift-invariance without modifying or imposing restrictions on the model's topology. The source code is available on GitHub.

Modeling kinetic equations is essential for understanding the mechanisms of chemical reactions, yet a complex and time-consuming task. Kinetic equation prediction is formulated as a problem of dynamical symbolic regression (DSR) subject to physical chemistry constraints. Deep learning (DL) holds the potential to capture reaction patterns and predict kinetic equations from data of chemical species, effectively avoiding empirical bias and improving efficiency compared with traditional analytical methods. Despite numerous studies focusing on DSR and the introduction of Transformers to predict ordinary differential equations, the corresponding models lack generalization abilities across diverse categories of reactions. In this study, we propose KinFormer, a generalizable kinetic equation prediction model. KinFormer utilizes a conditional Transformer to model DSR under physical constraints and employs Monte Carlo Tree Search to apply the model to new types of reactions. Experimental results on 20 types of organic reactions demonstrate that KinFormer not only outperforms classical baselines, but also exceeds Transformer baselines in out-of-domain evaluations, thereby proving its generalization ability.

How is knowledge stored in an LLM’s weights? We study this via layer pruning: if removing a certain layer does not affect model performance in common question-answering benchmarks, then the weights in that layer are not necessary for storing the knowledge needed to answer those questions. To find these unnecessary parameters, we identify the optimal block of layers to prune by considering similarity across layers; then, to “heal” the damage, we perform a small amount of finetuning. Surprisingly, with this method we find minimal degradation of performance until after a large fraction (up to half) of the layers are removed for some common open-weight models. From a scientific perspective, the robustness of these LLMs to the deletion of layers implies either that current pretraining methods are not properly leveraging the parameters in the deeper layers of the network or that the shallow layers play a critical role in storing knowledge. For our study, we use parameter-efficient finetuning (PEFT) methods, specifically quantization and Low Rank Adapters (QLoRA), such that each of our experiments can be performed on a single 40GB A100 GPU.

Large language models (LLMs) have demonstrated a remarkable ability to serve as general-purpose tools for various language-based tasks. Recent works have demonstrated that the efficacy of such models can be improved through iterative dialog between multiple models. While these paradigms show promise in improving model efficacy, most works in this area treat collaboration as an emergent behavior, rather than a learned behavior. In doing so, current multi-agent frameworks rely on collaborative behaviors to have been sufficiently trained into off-the-shelf models. To address this limitation, we propose ACC-Collab, an **A**ctor-**C**riti**c** based learning framework to produce a two-agent team (an actor-agent and a critic-agent) specialized in collaboration. We demonstrate that ACC-Collab outperforms SotA multi-agent techniques on a wide array of benchmarks.

Achieving human-level intelligence requires refining cognitive distinctions between \textit{System 1} and \textit{System 2} thinking. While contemporary AI, driven by large language models, demonstrates human-like traits, it falls short of genuine cognition. Transitioning from structured benchmarks to real-world scenarios presents challenges for visual agents, often leading to inaccurate and overly confident responses. To address the challenge, we introduce \textbf{\textsc{FaST}}, which incorporates the \textbf{Fa}st and \textbf{S}low \textbf{T}hinking mechanism into visual agents. \textsc{FaST} employs a switch adapter to dynamically select between \textit{System 1/2} modes, tailoring the problem-solving approach to different task complexity. It tackles uncertain and unseen objects by adjusting model confidence and integrating new contextual data. With this novel design, we advocate a \textit{flexible system}, \textit{hierarchical reasoning} capabilities, and a \textit{transparent decision-making} pipeline, all of which contribute to its ability to emulate human-like cognitive processes in visual intelligence. Empirical results demonstrate that \textsc{FaST} outperforms various well-known baselines, achieving 80.8\% accuracy over $VQA^{v2}$ for visual question answering and 48.7\% $GIoU$ score over ReasonSeg for reasoning segmentation, demonstrate \textsc{FaST}'s superior performance. Extensive testing validates the efficacy and robustness of \textsc{FaST}'s core components, showcasing its potential to advance the development of cognitive visual agents in AI systems.

Artificial intelligence (AI) shows great potential in assisting radiologists to improve the efficiency and accuracy of medical image interpretation and diagnosis. However, a versatile AI model requires large-scale data and comprehensive annotations, which are often impractical in medical settings. Recent studies leverage radiology reports as a naturally high-quality supervision for medical images, using contrastive language-image pre-training (CLIP) to develop language-informed models for radiological image interpretation. Nonetheless, these approaches typically contrast entire images with reports, neglecting the local associations between imaging regions and report sentences, which may undermine model performance and interoperability. In this paper, we propose a fine-grained vision-language model (fVLM) for anatomy-level CT image interpretation. Specifically, we explicitly match anatomical regions of CT images with corresponding descriptions in radiology reports and perform contrastive pre-training for each anatomy individually. Fine-grained alignment, however, faces considerable false-negative challenges, mainly from the abundance of anatomy-level healthy samples and similarly diseased abnormalities, leading to ambiguous patient-level pairings. To tackle this issue, we propose identifying false negatives of both normal and abnormal samples and calibrating contrastive learning from patient-level to disease-aware pairing. We curated the largest CT dataset to date, comprising imaging and report data from 69,086 patients, and conducted a comprehensive evaluation of 54 major and important disease (including several most deadly cancers) diagnosis tasks across 15 main anatomies. Experimental results demonstrate the substantial potential of fVLM in versatile medical image interpretation. In the zero-shot classification task, we achieved an average AUC of 81.3% on 54 diagnosis tasks, surpassing CLIP and supervised methods by 12.9% and 8.0%, respectively. Additionally, on the publicly available CT-RATE and Rad-ChestCT benchmarks, our fVLM outperformed the current state-of-the-art methods with absolute AUC gains of 7.4% and 4.8%, respectively.

Finding meaningful distances between high-dimensional data samples is an important scientific task. To this end, we propose a new tree-Wasserstein distance (TWD) for high-dimensional data with two key aspects. First, our TWD is specifically designed for data with a latent feature hierarchy, i.e., the features lie in a hierarchical space, in contrast to the usual focus on embedding samples in hyperbolic space. Second, while the conventional use of TWD is to speed up the computation of the Wasserstein distance, we use its inherent tree as a means to learn the latent feature hierarchy. The key idea of our method is to embed the features into a multi-scale hyperbolic space using diffusion geometry and then present a new tree decoding method by establishing analogies between the hyperbolic embedding and trees. We show that our TWD computed based on data observations provably recovers the TWD defined with the latent feature hierarchy and that its computation is efficient and scalable. We showcase the usefulness of the proposed TWD in applications to word-document and single-cell RNA-sequencing datasets, demonstrating its advantages over existing TWDs and methods based on pre-trained models.

Exploring chemical space to find novel molecules that simultaneously satisfy multiple properties is crucial in drug discovery. However, existing methods often struggle with trading off multiple properties due to the conflicting or correlated nature of chemical properties. To tackle this issue, we introduce InversionGNN framework, an effective yet sample-efficient dual-path graph neural network (GNN) for multi-objective drug discovery. In the direct prediction path of InversionGNN, we train the model for multi-property prediction to acquire knowledge of the optimal combination of functional groups. Then the learned chemical knowledge helps the inversion generation path to generate molecules with required properties. In order to decode the complex knowledge of multiple properties in the inversion path, we propose a gradient-based Pareto search method to balance conflicting properties and generate Pareto optimal molecules. Additionally, InversionGNN is able to search the full Pareto front approximately in discrete chemical space. Comprehensive experimental evaluations show that InversionGNN is both effective and sample-efficient in various discrete multi-objective settings including drug discovery.

Graph Neural Networks (GNNs) have achieved remarkable success in various graph-based learning tasks. While their performance is often attributed to the powerful neighborhood aggregation mechanism, recent studies suggest that other components such as non-linear layers may also significantly affecting how GNNs process the input graph data in the spectral domain. Such evidence challenges the prevalent opinion that neighborhood aggregation mechanisms dominate the behavioral characteristics of GNNs in the spectral domain. To demystify such a conflict, this paper introduces a comprehensive benchmark to measure and evaluate GNNs' capability in capturing and leveraging the information encoded in different frequency components of the input graph data. Specifically, we first conduct an exploratory study demonstrating that GNNs can flexibly yield outputs with diverse frequency components even when certain frequencies are absent or filtered out from the input graph data. We then formulate a novel research problem of measuring and benchmarking the performance of GNNs from a spectral perspective. To take an initial step towards a comprehensive benchmark, we design an evaluation protocol supported by comprehensive theoretical analysis. Finally, we introduce a comprehensive benchmark on real-world datasets, revealing insights that challenge prevalent opinions from a spectral perspective. We believe that our findings will open new avenues for future advancements in this area. Our implementations can be found at: https://github.com/yushundong/Spectral-benchmark.

The denoising diffusion model has recently emerged as a powerful generative technique, capable of transforming noise into meaningful data. While theoretical convergence guarantees for diffusion models are well established when the target distribution aligns with the training distribution, practical scenarios often present mismatches. One common case is in the zero-shot conditional diffusion sampling, where the target conditional distribution is different from the (unconditional) training distribution. These score-mismatched diffusion models remain largely unexplored from a theoretical perspective. In this paper, we present the first performance guarantee with explicit dimensional dependencies for general score-mismatched diffusion samplers, focusing on target distributions with finite second moments. We show that score mismatches result in an asymptotic distributional bias between the target and sampling distributions, proportional to the accumulated mismatch between the target and training distributions. This result can be directly applied to zero-shot conditional samplers for any conditional model, irrespective of measurement noise. Interestingly, the derived convergence upper bound offers useful guidance for designing a novel bias-optimal zero-shot sampler in linear conditional models that minimizes the asymptotic bias. For such bias-optimal samplers, we further establish convergence guarantees with explicit dependencies on dimension and conditioning, applied to several interesting target distributions, including those with bounded support and Gaussian mixtures. Our findings are supported by numerical studies.