ICLR 2025 论文列表

Diffusion models have emerged as powerful generative frameworks by progressively adding noise to data through a forward process and then reversing this process to generate realistic samples. While these models have achieved strong performance across various tasks and modalities, their application to temporal predictive learning remains underexplored. Existing approaches treat predictive learning as a conditional generation problem, but often fail to fully exploit the temporal dynamics inherent in the data, leading to challenges in generating temporally coherent sequences. To address this, we introduce Dynamical Diffusion (DyDiff), a theoretically sound framework that incorporates temporally aware forward and reverse processes. Dynamical Diffusion explicitly models temporal transitions at each diffusion step, establishing dependencies on preceding states to better capture temporal dynamics. Through the reparameterization trick, Dynamical Diffusion achieves efficient training and inference similar to any standard diffusion model. Extensive experiments across scientific spatiotemporal forecasting, video prediction, and time series forecasting demonstrate that Dynamical Diffusion consistently improves performance in temporal predictive tasks, filling a crucial gap in existing methodologies. Code is available at this repository: https://github.com/thuml/dynamical-diffusion.

We investigate the approximation and estimation rates of conditional diffusion transformers (DiTs) with classifier-free guidance. We present a comprehensive analysis for “in-context” conditional DiTs under various common assumptions: generic and strong Hölder, linear latent (subspace), and Lipschitz score function assumptions. Importantly, we establish minimax optimality of DiTs by leveraging score function regularity. Specifically, we discretize the input domains into infinitesimal grids and then perform term-by-term Taylor expansions on the conditional diffusion score function under the Hölder smooth data assumption. This enables fine-grained use of transformers’ universal approximation through a more detailed piecewise constant approximation, and hence obtains tighter bounds. Additionally, we extend our analysis to latent settings. Our findings establish statistical limits for DiTs and offer practical guidance toward more efficient and accurate designs.

Invariant risk minimization is an important general machine learning framework that has recently been interpreted as a total variation model (IRM-TV). However, how to improve out-of-distribution (OOD) generalization in the IRM-TV setting remains unsolved. In this paper, we extend IRM-TV to a Lagrangian multiplier model named OOD-TV-IRM. We find that the autonomous TV penalty hyperparameter is exactly the Lagrangian multiplier. Thus OOD-TV-IRM is essentially a primal-dual optimization model, where the primal optimization minimizes the entire invariant risk and the dual optimization strengthens the TV penalty. The objective is to reach a semi-Nash equilibrium where the balance between the training loss and OOD generalization is maintained. We also develop a convergent primal-dual algorithm that facilitates an adversarial learning scheme. Experimental results show that OOD-TV-IRM outperforms IRM-TV in most situations.

Large Vision Language Models (LVLMs) have demonstrated remarkable abilities in understanding and reasoning about both visual and textual information. However, existing evaluation methods for LVLMs, primarily based on benchmarks like Visual Question Answering and image captioning, often fail to capture the full scope of LVLMs' capabilities. These benchmarks are limited by issues such as inadequate assessment of detailed visual perception, data contamination, and a lack of focus on multi-turn reasoning. To address these challenges, we propose LVLM-Playground, a game-based evaluation framework designed to provide a comprehensive assessment of LVLMs' cognitive and reasoning skills in structured environments. LVLM-Playground uses a set of games to evaluate LVLMs on four core tasks: Perceiving, Question Answering, Rule Following, and End-to-End Playing, with each target task designed to assess specific abilities, including visual perception, reasoning, decision-making, etc. Based on this framework, we conduct extensive experiments that explore the limitations of current LVLMs, such as handling long structured outputs and perceiving detailed and dense elements. Code and data are publicly available at https://github.com/xinke-wang/LVLM-Playground.

Novel view synthesis has long been a practical but challenging task, although the introduction of numerous methods to solve this problem, even combining advanced representations like 3D Gaussian Splatting, they still struggle to recover high-quality results and often consume too much storage memory and training time. In this paper we propose Swift4D, a divide-and-conquer 3D Gaussian Splatting method that can handle static and dynamic primitives separately, achieving a good trade-off between rendering quality and efficiency, motivated by the fact that most of the scene is the static primitive and does not require additional dynamic properties. Concretely, we focus on modeling dynamic transformations only for the dynamic primitives which benefits both efficiency and quality. We first employ a learnable decomposition strategy to separate the primitives, which relies on an additional parameter to classify primitives as static or dynamic. For the dynamic primitives, we employ a compact multi-resolution 4D Hash mapper to transform these primitives from canonical space into deformation space at each timestamp, and then mix the static and dynamic primitives to produce the final output. This divide-and-conquer method facilitates efficient training and reduces storage redundancy. Our method not only achieves state-of-the-art rendering quality while being 20× faster in training than previous SOTA methods with a minimum storage requirement of only 30MB on real-world datasets.

Learning good representations involves capturing the diverse ways in which data samples relate. Contrastive loss—an objective matching related samples—underlies methods from self-supervised to multimodal learning. Contrastive losses, however, can be viewed more broadly as modifying a similarity graph to indicate how samples should relate in the embedding space. This view reveals a shortcoming in contrastive learning: the similarity graph is binary, as only one sample is the related positive sample. Crucially, similarities \textit{across} samples are ignored. Based on this observation, we revise the standard contrastive loss to explicitly encode how a sample relates to others. We experiment with this new objective, called $\mathbb{X}$-Sample Contrastive, to train vision models based on similarities in class or text caption descriptions. Our study spans three scales: ImageNet-1k with 1 million, CC3M with 3 million, and CC12M with 12 million samples. The representations learned via our objective outperform both contrastive self-supervised and vision-language models trained on the same data across a range of tasks. When training on CC12M, we outperform CLIP by $0.6\%$ on both ImageNet and ImageNet Real. Our objective appears to work particularly well in lower-data regimes, with gains over CLIP of $17.2\%$ on ImageNet and $18.0\%$ on ImageNet Real when training with CC3M. Finally, our objective encourages the model to learn representations that separate objects from their attributes and backgrounds, with gains of $3.3$-$5.6$\% over CLIP on ImageNet9. The proposed method takes a step towards developing richer learning objectives for understanding sample relations in foundation models.

Large Generative Models (LGMs) such as GPT, Stable Diffusion, Sora, and Suno are trained on a huge amount of texts, images, videos, and audio that are extremely diverse from numerous domains. This large-scale training paradigm on diverse well-curated data enhances the creativity and diversity of the generated content. However, all previous graph-generative models (e.g., GraphRNN, MDVAE, MoFlow, GDSS, and DiGress) have been trained only on one dataset each time, which cannot replicate the revolutionary success achieved by LGMs in other fields. To remedy this crucial gap, we propose a large-scale training paradigm that uses a large corpus of graphs (over 5000 graphs) from 13 domains, leading to the development of large graph generative models (LGGMs). We empirically demonstrate that the pre-trained LGGMs have superior zero-shot generative capability to existing graph generative models. Furthermore, our pre-trained LGGMs can be easily fine-tuned with graphs from target domains and demonstrate even better performance than those directly trained from scratch, behaving as a solid starting point for real-world customization. Inspired by Stable Diffusion, we further equip LGGMs with the Text-to-Graph generation capability, such as providing the description of the network name and domain (i.e., "The power-1138-bus graph represents a network of buses in a power distribution system.") and network statistics (i.e., "The graph has a low average degree, suitable for modeling social media interactions."). This Text-to-Graph capability integrates the extensive world knowledge in the underlying language model, offering users fine-grained control of the generated graphs. We release the code, the model checkpoint, and the datasets at https://github.com/KINDLab-Fly/LGGM.

Reconstructing a dynamic scene from image inputs is a fundamental computer vision task with many downstream applications. Despite recent advancements, existing approaches still struggle to achieve high-quality reconstructions from unseen viewpoints and timestamps. This work introduces the ReMatching framework, designed to improve reconstruction quality by incorporating deformation priors into dynamic reconstruction models. Our approach advocates for velocity-field based priors, for which we suggest a matching procedure that can seamlessly supplement existing dynamic reconstruction pipelines. The framework is highly adaptable and can be applied to various dynamic representations. Moreover, it supports integrating multiple types of model priors and enables combining simpler ones to create more complex classes. Our evaluations on popular benchmarks involving both synthetic and real-world dynamic scenes demonstrate that augmenting current state-of-the-art methods with our approach leads to a clear improvement in reconstruction accuracy.

Recent works have demonstrated promising performances of neural networks on hyperbolic spaces and symmetric positive definite (SPD) manifolds. These spaces belong to a family of Riemannian manifolds referred to as symmetric spaces of noncompact type. In this paper, we propose a novel approach for developing neural networks on such spaces. Our approach relies on a unified formulation of the distance from a point to a hyperplane on the considered spaces. We show that some existing formulations of the point-to-hyperplane distance can be recovered by our approach under specific settings. Furthermore, we derive a closed-form expression for the point-to-hyperplane distance in higher-rank symmetric spaces of noncompact type equipped with G-invariant Riemannian metrics. The derived distance then serves as a tool to design fully-connected (FC) layers and an attention mechanism for neural networks on the considered spaces. Our approach is validated on challenging benchmarks for image classification, electroencephalogram (EEG) signal classification, image generation, and natural language inference.

Score Distillation Sampling (SDS) has been pivotal for leveraging pre-trained diffusion models in downstream tasks such as inverse problems, but it faces two major challenges: $(i)$ mode collapse and $(ii)$ latent space inversion, which become more pronounced in high-dimensional data. To address mode collapse, we introduce a novel variational framework for posterior sampling. Utilizing the Wasserstein gradient flow interpretation of SDS, we propose a multimodal variational approximation with a \emph{repulsion} mechanism that promotes diversity among particles by penalizing pairwise kernel-based similarity. This repulsion acts as a simple regularizer, encouraging a more diverse set of solutions. To mitigate latent space ambiguity, we extend this framework with an \emph{augmented} variational distribution that disentangles the latent and data. This repulsive augmented formulation balances computational efficiency, quality, and diversity. Extensive experiments on linear and nonlinear inverse tasks with high-resolution images ($512 \times 512$) using pre-trained Stable Diffusion models demonstrate the effectiveness of our approach.

We investigate the problem of batched best arm identification in multi-armed bandits, where we want to find the best arm from a set of $n$ arms while minimizing both the number of samples and batches. We introduce an algorithm that achieves near-optimal sample complexity and features an instance-sensitive batch complexity, which breaks the $\log(1/\Delta_2)$ barrier. The main contribution of our algorithm is a novel sample allocation scheme that effectively balances exploration and exploitation for batch sizes. Experimental results indicate that our approach is more batch-efficient across various setups. We also extend this framework to the problem of batched best arm identification in linear bandits and achieve similar improvements.

Current test- or compression-time adaptation image compression (TTA-IC) approaches, which leverage both latent and decoder refinements as a two-step adaptation scheme, have potentially enhanced the rate-distortion (R-D) performance of learned image compression models on cross-domain compression tasks, \textit{e.g.,} from natural to screen content images. However, compared with the emergence of various decoder refinement variants, the latent refinement, as an inseparable ingredient, is barely tailored to cross-domain scenarios. To this end, we are interested in developing an advanced latent refinement method by extending the effective hybrid latent refinement (HLR) method, which is designed for \textit{in-domain} inference improvement but shows noticeable degradation of the rate cost in \textit{cross-domain} tasks. Specifically, we first provide theoretical analyses, in a cue of marginalization approximation from in- to cross-domain scenarios, to uncover that the vanilla HLR suffers from an underlying mismatch between refined Gaussian conditional and hyperprior distributions, leading to deteriorated joint probability approximation of marginal distribution with increased rate consumption. To remedy this issue, we introduce a simple Bayesian approximation-endowed \textit{distribution regularization} to encourage learning a better joint probability approximation in a plug-and-play manner. Extensive experiments on six in- and cross-domain datasets demonstrate that our proposed method not only improves the R-D performance compared with other latent refinement counterparts, but also can be flexibly integrated into existing TTA-IC methods with incremental benefits.

Low-Rank Adaptation (LoRA) has become a widely used method for parameter-efficient fine-tuning of large-scale, pre-trained neural networks. However, LoRA and its extensions face several challenges, including the need for rank adaptivity, robustness, and computational efficiency during the fine-tuning process. We introduce GeoLoRA, a novel approach that addresses these limitations by leveraging dynamical low-rank approximation theory. GeoLoRA requires only a single backpropagation pass over the small-rank adapters, significantly reducing computational cost as compared to similar dynamical low-rank training methods and making it faster than popular baselines such as AdaLoRA. This allows GeoLoRA to efficiently adapt the allocated parameter budget across the model, achieving smaller low-rank adapters compared to heuristic methods like AdaLoRA and LoRA, while maintaining critical convergence, descent, and error-bound theoretical guarantees. The resulting method is not only more efficient but also more robust to varying hyperparameter settings. We demonstrate the effectiveness of GeoLoRA on several state-of-the-art benchmarks, showing that it outperforms existing methods in both accuracy and computational efficiency

Inverse dynamics (ID), which aims at reproducing the driven torques from human kinematic observations, has been a critical tool for gait analysis. However, it is hindered from wider application to general motion due to its limited scalability. Conventional optimization-based ID requires expensive laboratory setups, restricting its availability. To alleviate this problem, we propose to exploit the recently progressive human motion imitation algorithms to learn human inverse dynamics in a data-driven manner. The key insight is that the human ID knowledge is implicitly possessed by motion imitators, though not directly applicable. In light of this, we devise an efficient data collection pipeline with state-of-the-art motion imitation algorithms and physics simulators, resulting in a large-scale human inverse dynamics benchmark as Imitated Dynamics (ImDy). ImDy contains over 150 hours of motion with joint torque and full-body ground reaction force data. With ImDy, we train a data-driven human inverse dynamics solver ImDyS(olver) in a fully supervised manner, which conducts ID and ground reaction force estimation simultaneously. Experiments on ImDy and real-world data demonstrate the impressive competency of ImDyS in human inverse dynamics and ground reaction force estimation. Moreover, the potential of ImDy(-S) as a fundamental motion analysis tool is exhibited with downstream applications. The project page is https://foruck.github.io/ImDy.

In this work, we introduce a novel evaluation paradigm for Large Language Models (LLMs) that compels them to transition from a traditional question-answering role, akin to a student, to a solution-scoring role, akin to a teacher. This paradigm, focusing on "reasoning about reasoning," termed meta-reasoning, shifts the emphasis from result-oriented assessments, which often neglect the reasoning process, to a more comprehensive evaluation that effectively distinguishes between the cognitive capabilities of different models. Our meta-reasoning process mirrors "system-2" slow thinking, requiring careful examination of assumptions, conditions, calculations, and logic to identify mistakes. This paradigm enables one to transform existed saturated, non-differentiating benchmarks that might be leaked in data pretraining stage to evaluation tools that are both challenging and robust against data contamination. To prove our point, we applied our paradigm to GSM8K dataset and developed the MR-GSM8K benchmark. Our extensive analysis includes several state-of-the-art models from both open-source and commercial domains, uncovering fundamental deficiencies in their training and evaluation methodologies. Specifically, we found the OpenAI o1 models which possess characteristics of "system-2" thinking excel the other SOTA models by more than 20 absolute points in our benchmark, supporting our deficiency hypothesis.

The goal of continual learning (CL) is to train a model that can solve multiple tasks presented sequentially. Recent CL approaches have achieved strong performance by leveraging large pre-trained models that generalize well to downstream tasks. However, such methods lack theoretical guarantees, making them prone to unexpected failures. Conversely, principled CL approaches often fail to achieve competitive performance. In this work, we aim to bridge this gap between theory and practice by designing a simple CL method that is theoretically sound and highly performant. Specifically, we lift pre-trained features into a higher dimensional space and formulate an over-parametrized minimum-norm least-squares problem. We find that the lifted features are highly ill-conditioned, potentially leading to large training errors (numerical instability) and increased generalization errors. We address these challenges by continually truncating the singular value decomposition of the lifted features. Our approach, termed LoRanPAC, is stable with respect to the choice of hyperparameters, can handle hundreds of tasks, and outperforms state-of-the-art CL methods on multiple datasets. Importantly, our method satisfies a recurrence relation throughout its continual learning process, which allows us to prove it maintains small training and test errors by appropriately truncating a fraction of SVD factors. This results in a stable continual learning method with strong empirical performance and theoretical guarantees. Code available: \url{https://github.com/liangzu/loranpac}.

Domain generalization (DG) is an important problem that learns a model which generalizes to unseen test domains leveraging one or more source domains, under the assumption of shared label spaces. However, most DG methods assume access to abundant source data in the target label space, a requirement that proves overly stringent for numerous real-world applications, where acquiring the same label space as the target task is prohibitively expensive. For this setting, we tackle the multimodal version of the unsupervised domain generalization (MUDG) problem, which uses a large task-agnostic unlabeled source dataset during finetuning. Our framework does not explicitly assume any relationship between the source dataset and target task. Instead, it relies only on the premise that the source dataset can be accurately and efficiently searched in a joint vision-language space. We make three contributions in the MUDG setting. Firstly, we show theoretically that cross-modal approximate nearest neighbor search suffers from low recall due to the large distance between text queries and the image centroids used for coarse quantization. Accordingly, we propose paired k-means, a simple clustering algorithm that improves nearest neighbor recall by storing centroids in query space instead of image space. Secondly, we propose an adaptive text augmentation scheme for target labels designed to improve zero-shot accuracy and diversify retrieved image data. Lastly, we present two simple but effective components to further improve downstream target accuracy. We compare against state-of-the-art name-only transfer, source-free DG and zero-shot (ZS) methods on their respective benchmarks and show consistent improvement in accuracy on 20 diverse datasets. Code is available: https://github.com/Chris210634/mudg

Black-box optimization aims to find the optima through building a model close to the black-box objective function based on function value evaluation. However, in many real-world tasks, such as the design of molecular formulas and mechanical structures, it is perilous, costly, or even infeasible to evaluate the objective function value of an actively sampled solution. In this situation, optimization can only be conducted via utilizing offline historical data, which yields offline black-box optimization. Different from the traditional goal that is to pursue the optimal solution, this paper emphasizes that the goal of offline optimization is to stably surpass the offline dataset during optimization procedure. Although benchmarks called Design-Bench already exist in this emerging field, it can hardly evaluate the stability of offline optimization and mainly provides real-world offline tasks and the corresponding offline datasets. To this end, this paper proposes benchmarks named SOO-Bench (i.e., Stable Offline Optimization Benchmarks) for offline black-box optimization algorithms, so as to systematically evaluate the stability of surpassing the offline dataset under different data distributions. Along with SOO-Bench, we also propose a stability indicator to measure the degree of stability. Specifically, SOO-Bench includes various real-world offline optimization tasks and offline datasets under different data distributions, involving the fields of satellites, materials science, structural mechanics, and automobile manufacturing. Empirically, baseline and state-of-the-art algorithms are tested and analyzed on SOO-Bench. Hopefully, SOO-Bench is expected to serve as a catalyst for the rapid developments of more novel and stable offline optimization methods. The code is available at \url{https://github.com/zhuyiyi-123/SOO-Bench}.

Transformers have exhibited exceptional capabilities in sequence modelling tasks, leveraging self-attention and in-context learning. Critical to this success are induction heads, attention circuits that enable copying tokens based on their previous occurrences. In this work, we introduce a novel synthetic framework designed to enable the theoretical analysis of transformers’ ability to dynamically handle causal structures. Existing works rely on Markov Chains to study the formation of induction heads, revealing how transformers capture causal dependencies and learn transition probabilities in-context. However, they rely on a fixed causal structure that fails to capture the complexity of natural languages, where the relationship between tokens dynamically changes with context. To this end, our framework varies the causal structure through interleaved Markov chains with different lags while keeping the transition probabilities fixed. This setting unveils the formation of Selective Induction Heads, a new circuit that endows transformers with the ability to select the correct causal structure in-context. We empirically demonstrate that attention-only transformers learn this mechanism to predict the next token by identifying the correct lag and copying the corresponding token from the past. We provide a detailed construction of a 3-layer transformer to implement the selective induction head, and a theoretical analysis proving that this mechanism asymptotically converges to the maximum likelihood solution. Our findings advance the theoretical understanding of how transformers select causal structures, providing new insights into their functioning and interpretability.