ICLR 2025 论文列表

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.

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.

Existing methods for merging experts during model training and fine-tuning predominantly rely on Euclidean geometry, which assumes a flat parameter space. This assumption can limit the model's generalization ability, especially during the pre-training phase, where the parameter manifold might exhibit more complex curvature. Curvature-aware merging methods typically require additional information and computational resources to approximate the Fisher Information Matrix, adding memory overhead. In this paper, we introduce CAMEx (Curvature-Aware Merging of Experts), a novel expert merging protocol that incorporates natural gradients to account for the non-Euclidean curvature of the parameter manifold. By leveraging natural gradients, CAMEx adapts more effectively to the structure of the parameter space, improving alignment between model updates and the manifold's geometry. This approach enhances both pre-training and fine-tuning, resulting in better optimization trajectories and improved generalization without the substantial memory overhead typically associated with curvature-aware methods. Our contributions are threefold: (1) CAMEx significantly outperforms traditional Euclidean-based expert merging techniques across various natural language processing tasks, leading to enhanced performance during pre-training and fine-tuning; (2) we introduce a dynamic merging architecture that optimizes resource utilization, achieving high performance while reducing computational costs, facilitating efficient scaling of large language models; and (3) we provide both theoretical and empirical evidence to demonstrate the efficiency of our proposed method. The code is publicly available at: https://github.com/kpup1710/CAMEx.

VC-dimension (Vapnik & Chervonenkis (1971)) and $\varepsilon$-nets (Haussler & Welzl (1987)) are key concepts in Statistical Learning Theory. Intuitively, VC-dimension is a measure of the size of a class of sets. The famous $\varepsilon$-net theorem, a fundamental result in Discrete Geometry, asserts that if the VC-dimension of a set system is bounded, then a small sample exists that intersects all sufficiently large sets. In online learning scenarios where data arrives sequentially, the VC-dimension helps to bound the complexity of the set system, and $\varepsilon$-nets ensure the selection of a small representative set. This sampling framework is crucial in various domains, including spatial data analysis, motion planning in dynamic environments, optimization of sensor networks, and feature extraction in computer vision, among others. Motivated by these applications, we study the online $\varepsilon$-net problem for geometric concepts with bounded VC-dimension. While the offline version of this problem has been extensively studied, surprisingly, there are no known theoretical results for the online version to date. We present the first deterministic online algorithm with an optimal competitive ratio for intervals in $\mathbb{R}$. Next, we give a randomized online algorithm with a near-optimal competitive ratio for axis-aligned boxes in $\mathbb{R}^d$, for $d\le 3$. Furthermore, we introduce a novel technique to analyze similar-sized objects of constant description complexity in $\mathbb{R}^d$, which may be of independent interest. Next, we focus on the continuous version of this problem (called online piercing set), where ranges of the set system are geometric concepts in $\mathbb{R}^d$ arriving in an online manner, but the universe is the entire ambient space, and the objective is to choose a small sample that intersects all the ranges. Although online piercing set is a very well-studied problem in the literature, to our surprise, very few works have addressed generic geometric concepts without any assumption about the sizes. We advance this field by proposing asymptotically optimal competitive deterministic algorithms for boxes and ellipsoids in $\mathbb{R}^d$, for any $d\in\mathbb{N}$.

Recent progress in large-scale text-to-video (T2V) and image-to-video (I2V) diffusion models has greatly enhanced video generation, especially in terms of keyframe interpolation. However, current image-to-video diffusion models, while powerful in generating videos from a single conditioning frame, need adaptation for two-frame (start \& end) conditioned generation, which is essential for effective bounded interpolation. Unfortunately, existing approaches that fuse temporally forward and backward paths in parallel often suffer from off-manifold issues, leading to artifacts or requiring multiple iterative re-noising steps. In this work, we introduce a novel, bidirectional sampling strategy to address these off-manifold issues without requiring extensive re-noising or fine-tuning. Our method employs sequential sampling along both forward and backward paths, conditioned on the start and end frames, respectively, ensuring more coherent and on-manifold generation of intermediate frames. Additionally, we incorporate advanced guidance techniques, CFG++ and DDS, to further enhance the interpolation process. By integrating these, our method achieves state-of-the-art performance, efficiently generating high-quality, smooth videos between keyframes. On a single 3090 GPU, our method can interpolate 25 frames at 1024$\times$576 resolution in just 195 seconds, establishing it as a leading solution for keyframe interpolation. Project page: https://vibidsampler.github.io/

The recent work by Dong and Yang (2023) showed for misspecified sparse linear bandits, one can obtain an $O(\epsilon)$-optimal policy using a polynomial number of samples when the sparsity is a constant, where $\epsilon$ is the misspecification error. This result is in sharp contrast to misspecified linear bandits without sparsity, which require an exponential number of samples to get the same guarantee. In order to study whether the analog result is possible in the reinforcement learning setting, we consider the following problem: assuming the optimal $Q$-function is a $d$-dimensional linear function with sparsity $k$ and misspecification error $\epsilon$, whether we can obtain an $O(\epsilon)$-optimal policy using number of samples polynomially in the feature dimension $d$. We first demonstrate why the standard approach based on Bellman backup or the existing optimistic value function elimination approach such as OLIVE (Jiang et al., 2017) achieves suboptimal guarantees for this problem. We then design a novel elimination-based algorithm to show one can obtain an $O(H\epsilon)$-optimal policy with sample complexity polynomially in the feature dimension $d$ and planning horizon $H$. Lastly, we complement our upper bound with an $\tilde \Omega(H\epsilon)$ suboptimality lower bound, giving a complete picture of this problem.

Graph-language models (GLMs) have demonstrated great potential in graph-based semi-supervised learning. A typical GLM consists of two key stages: graph generation and text embedding, which are usually implemented by inferring a latent graph and finetuning a language model (LM), respectively. However, the former often relies on artificial assumptions about the underlying edge distribution, while the latter requires extensive data annotations. To tackle these challenges, this paper introduces a novel GLM that integrates graph generation and text embedding within a unified framework. Specifically, for graph generation, we leverage an inherent characteristic of real edge distribution—the scale-free property—as a structural prior. We unexpectedly find that this natural property can be effectively approximated by a simple k-nearest neighbor (KNN) graph. For text embedding, we develop a graph-based pseudo-labeler that utilizes scale-free graphs to provide complementary supervision for improved LM finetuning. Extensive experiments on representative datasets validate our findings on the scale-free structural approximation of KNN graphs and demonstrate the effectiveness of integrating graph generation and text embedding with a real structural prior. Our code is available at https://github.com/Jianglin954/SFGL.

Even for better-studied sign languages like American Sign Language (ASL), data is the bottleneck for machine learning research. The situation is worse yet for the many other sign languages used by Deaf/Hard of Hearing communities around the world. In this paper, we present YouTube-SL-25, a large-scale, open-domain multilingual corpus of sign language videos with seemingly well-aligned captions drawn from YouTube. With >3000 hours of videos across >25 sign languages, YouTube-SL-25 is a) >3x the size of YouTube-ASL, b) the largest parallel sign language dataset to date, and c) the first or largest parallel dataset for many of its component languages. We provide baselines for sign-to-text tasks using a unified multilingual multitask model based on T5 and report scores on benchmarks across 4 sign languages. The results demonstrate that multilingual transfer benefits both higher- and lower-resource sign languages within YouTube-SL-25.