ICLR 2025 Papers

Exceptional mathematical reasoning ability is one of the key features that demonstrate the power of large language models (LLMs). How to comprehensively define and evaluate the mathematical abilities of LLMs, and even reflect the user experience in real-world scenarios, has emerged as a critical issue. Current benchmarks predominantly concentrate on problem-solving capabilities, presenting a substantial risk of model overfitting and fails to accurately measure the genuine mathematical reasoning abilities. In this paper, we argue that if a model really understands a problem, it should be robustly and readily applied across a diverse array of tasks. To this end, we introduce MathCheck, a well-designed checklist for testing task generalization and reasoning robustness, as well as an automatic tool to generate checklists efficiently. MathCheck includes multiple mathematical reasoning tasks and robustness tests to facilitate a comprehensive evaluation of both mathematical reasoning ability and behavior testing. Utilizing MathCheck, we develop MathCheck-GSM and MathCheck-GEO to assess mathematical textual reasoning and multi-modal reasoning capabilities, respectively, serving as upgraded versions of benchmarks including GSM8k, GeoQA, UniGeo, and Geometry3K. We adopt MathCheck-GSM and MathCheck-GEO to evaluate over 26 LLMs and 17 multi-modal LLMs, assessing their comprehensive mathematical reasoning abilities. Our results demonstrate that while frontier LLMs like GPT-4o continue to excel in various abilities on the checklist, many other model families exhibit a significant decline. Further experiments indicate that, compared to traditional math benchmarks, MathCheck better reflects true mathematical abilities and represents mathematical intelligence more linearly, thereby supporting our design. Using MathCheck, we can also efficiently conduct informative behavior analysis to deeply investigate models. Finally, we show that our proposed checklist paradigm can easily extend to other reasoning tasks for their comprehensive evaluation.

Diffusion Policies have become widely used in Imitation Learning, offering several appealing properties, such as generating multimodal and discontinuous behavior. As models are becoming larger to capture more complex capabilities, their computational demands increase, as shown by recent scaling laws. Therefore, continuing with the current architectures will present a computational roadblock. To address this gap, we propose Mixture-of-Denoising Experts (MoDE) as a novel policy for Imitation Learning. MoDE surpasses current state-of-the-art Transformer-based Diffusion Policies while enabling parameter-efficient scaling through sparse experts and noise-conditioned routing, reducing both active parameters by 40\% and inference costs by 90\% via expert caching. Our architecture combines this efficient scaling with noise-conditioned self-attention mechanism, enabling more effective denoising across different noise levels. MoDE achieves state-of-the-art performance on 134 tasks in four established imitation learning benchmarks (CALVIN and LIBERO). Notably, by pretraining MoDE on diverse robotics data, we achieve 4.01 on CALVIN ABC and 0.95 on LIBERO-90. It surpasses both CNN-based and Transformer Diffusion Policies by an average of $57\%$ across 4 benchmarks, while using 90\% fewer FLOPs and fewer active parameters compared to default Diffusion Transformer architectures. Furthermore, we conduct comprehensive ablations on MoDE's components, providing insights for designing efficient and scalable Transformer architectures for Diffusion Policies. Code and demonstrations are available at https://mbreuss.github.io/MoDE_Diffusion_Policy.

Current Reinforcement Learning (RL) methods often suffer from sample-inefficiency, resulting from blind exploration strategies that neglect causal relationships among states, actions, and rewards. Although recent causal approaches aim to address this problem, they lack grounded modeling of reward-guided causal understanding of states and actions for goal-orientation, thus impairing learning efficiency. To tackle this issue, we propose a novel method named Causal Information Prioritization (CIP) that improves sample efficiency by leveraging factored MDPs to infer causal relationships between different dimensions of states and actions with respect to rewards, enabling the prioritization of causal information. Specifically, CIP identifies and leverages causal relationships between states and rewards to execute counterfactual data augmentation to prioritize high-impact state features under the causal understanding of the environments. Moreover, CIP integrates a causality-aware empowerment learning objective, which significantly enhances the agent's execution of reward-guided actions for more efficient exploration in complex environments. To fully assess the effectiveness of CIP, we conduct extensive experiments across $39$ tasks in $5$ diverse continuous control environments, encompassing both locomotion and manipulation skills learning with pixel-based and sparse reward settings. Experimental results demonstrate that CIP consistently outperforms existing RL methods across a wide range of scenarios.

Advanced applied mathematics problems are underrepresented in existing Large Language Model (LLM) benchmark datasets. To address this, we introduce $\textbf{HARDMath}$, a dataset inspired by a graduate course on asymptotic methods, featuring challenging applied mathematics problems that require analytical approximation techniques. These problems demand a combination of mathematical reasoning, computational tools, and subjective judgment, making them difficult for LLMs. Our framework auto-generates a large number of problems with solutions validated against numerical ground truths. We evaluate both open- and closed-source LLMs on $\textbf{HARDMath-mini}$, a sub-sampled test set of 366 problems, as well as on 40 word problems formulated in applied science contexts. Even leading closed-source models like GPT-4 achieve only 43.8% overall accuracy with few-shot Chain-of-Thought prompting, and all models demonstrate significantly lower performance compared to results on existing mathematics benchmark datasets. We additionally conduct a detailed error analysis to gain insights into the failure cases of LLMs. These results demonstrate the limitations of current LLM performance on advanced graduate-level applied math problems and underscore the importance of datasets like $\textbf{HARDMath}$ to advance mathematical abilities of LLMs.

Utilizing a large-scale dataset is essential for training high-performance deep learning models, but it also comes with substantial computation and storage costs. To overcome these challenges, dataset distillation has emerged as a promising solution by compressing the large-scale dataset into a smaller synthetic dataset that retains the essential information needed for training. This paper proposes a novel parameterization framework for dataset distillation, coined Distilling Dataset into Neural Field (DDiF), which leverages the neural field to store the necessary information of the large-scale dataset. Due to the unique nature of the neural field, which takes coordinates as input and output quantity, DDiF effectively preserves the information and easily generates various shapes of data. We theoretically confirm that DDiF exhibits greater expressiveness than some previous literature when the utilized budget for a single synthetic instance is the same. Through extensive experiments, we demonstrate that DDiF achieves superior performance on several benchmark datasets, extending beyond the image domain to include video, audio, and 3D voxel. We release the code at \url{https://github.com/aailab-kaist/DDiF}.

Multimodal Large Language Models (MLLMs) have demonstrated impressive performance in short video understanding. However, understanding long-form videos still remains challenging for MLLMs. This paper proposes TimeSuite, a collection of new designs to adapt the existing short-form video MLLMs for long video understanding, including a simple yet efficient framework to process long video sequence, a high-quality video dataset for grounded tuning of MLLMs, and a carefully-designed instruction tuning task to explicitly incorporate the grounding supervision in the traditional QA format. Specifically, based on VideoChat, we propose our long-video MLLM, coined as VideoChat-T, by implementing a token shuffling to compress long video tokens and introducing Temporal Adaptive Position Encoding (TAPE) to enhance the temporal awareness of visual representation. Meanwhile, we introduce the TimePro, a comprehensive grounding-centric instruction tuning dataset composed of 9 tasks and 349k high-quality grounded annotations. Notably, we design a new instruction tuning task type, called Temporal Grounded Caption, to peform detailed video descriptions with the corresponding time stamps prediction. This explicit temporal location prediction will guide MLLM to correctly attend on the visual content when generating description, and thus reduce the hallucination risk caused by the LLMs. Experimental results demonstrate that our TimeSuite provides a successful solution to enhance the long video understanding capability of short-form MLLM, achieving improvement of 5.6% and 6.8% on the benchmarks of Egoschema and VideoMME, respectively. In addition, VideoChat-T exhibits robust zero-shot temporal grounding capabilities, significantly outperforming the existing state-of-the-art MLLMs. After fine-tuning, it performs on par with the traditional supervised expert models.

Variational Autoencoders (VAEs) are a powerful framework for learning latent representations of reduced dimensionality, while Neural ODEs excel in learning transient system dynamics. This work combines the strengths of both to generate fast surrogate models with adjustable complexity reacting on time-varying inputs signals. By leveraging the VAE’s dimensionality reduction using a non-hierarchical prior, our method adaptively assigns stochastic noise, naturally complementing known NeuralODE training enhancements and enabling probabilistic time series modeling. We show that standard Latent ODEs struggle with dimensionality reduction in systems with time-varying inputs. Our approach mitigates this by continuously propagating variational parameters through time, establishing fixed information channels in latent space. This results in a flexible and robust method that can learn different system complexities, e.g. deep neural networks or linear matrices. Hereby, it enables efficient approximation of the Koopman operator without the need for predefining its dimensionality. As our method balances dimensionality reduction and reconstruction accuracy, we call it Balanced Neural ODE (B-NODE). We demonstrate the effectiveness of this methods on several academic and real-world test cases, e.g. a power plant or MuJoCo data.

The fairness of clustering algorithms has gained widespread attention across various areas, including machine learning, In this paper, we study fair $k$-means clustering in Euclidean space. Given a dataset comprising several groups, the fairness constraint requires that each cluster should contain a proportion of points from each group within specified lower and upper bounds. Due to these fairness constraints, determining the optimal locations of $k$ centers is a quite challenging task. We propose a novel ``Relax and Merge'' framework that returns a $(1+4\rho + O(\epsilon))$-approximate solution, where $\rho$ is the approximate ratio of an off-the-shelf vanilla $k$-means algorithm and $O(\epsilon)$ can be an arbitrarily small positive number. If equipped with a PTAS of $k$-means, our solution can achieve an approximation ratio of $(5+O(\epsilon))$ with only a slight violation of the fairness constraints, which improves the current state-of-the-art approximation guarantee. Furthermore, using our framework, we can also obtain a $(1+4\rho +O(\epsilon))$-approximate solution for the $k$-sparse Wasserstein Barycenter problem, which is a fundamental optimization problem in the field of optimal transport, and a $(2+6\rho)$-approximate solution for the strictly fair $k$-means clustering with no violation, both of which are better than the current state-of-the-art methods. In addition, the empirical results demonstrate that our proposed algorithm can significantly outperform baseline approaches in terms of clustering cost.

The three-dimensional structure of proteins plays a crucial role in determining their function. Protein structure prediction methods, like AlphaFold, offer rapid access to a protein’s structure. However, large protein complexes cannot be reliably predicted, and proteins are dynamic, making it important to resolve their full conformational distribution. Single-particle cryo-electron microscopy (cryo-EM) is a powerful tool for determining the structures of large protein complexes. Importantly, the numerous images of a given protein contain underutilized information about conformational heterogeneity. These images are very noisy projections of the protein, and traditional methods for cryo-EM reconstruction are limited to recovering only one or a few consensus conformations. In this paper, we introduce cryoSPHERE, which is a deep learning method that uses a nominal protein structure (e.g., from AlphaFold) as input, learns how to divide it into segments, and moves these segments as approximately rigid bodies to fit the different conformations present in the cryo-EM dataset. This approach provides enough constraints to enable meaningful reconstructions of single protein structural ensembles. We demonstrate this with two synthetic datasets featuring varying levels of noise, as well as two real dataset. We show that cryoSPHERE is very resilient to the high levels of noise typically encountered in experiments, where we see consistent improvements over the current state-of-the-art for heterogeneous reconstruction.

We propose a likelihood-free method for comparing two distributions given samples from each, with the goal of assessing the quality of generative models. The proposed approach, PQMass, provides a statistically rigorous method for assessing the performance of a single generative model or the comparison of multiple competing models. PQMass divides the sample space into non-overlapping regions and applies chi-squared tests to the number of data samples that fall within each region, giving a $p$-value that measures the probability that the bin counts derived from two sets of samples are drawn from the same multinomial distribution. PQMass does not depend on assumptions regarding the density of the true distribution, nor does it rely on training or fitting any auxiliary models. We evaluate PQMass on data of various modalities and dimensions, demonstrating its effectiveness in assessing the quality, novelty, and diversity of generated samples. We further show that PQMass scales well to moderately high-dimensional data and thus obviates the need for feature extraction in practical applications.

Chain-of-Thought (CoT) is an efficient prompting method that enables the reasoning ability of large language models by augmenting the query using multiple examples with multiple intermediate steps. Despite the empirical success, the theoretical understanding of how to train a Transformer to achieve the CoT ability remains less explored. This is primarily due to the technical challenges involved in analyzing the nonconvex optimization on nonlinear attention models. To the best of our knowledge, this work provides the first theoretical study of training Transformers with nonlinear attention to obtain the CoT generalization capability so that the resulting model can inference on unseen tasks when the input is augmented by examples of the new task. We first quantify the required training samples and iterations to train a Transformer model towards CoT ability. We then prove the success of its CoT generalization on unseen tasks with distribution-shifted testing data. Moreover, we theoretically characterize the conditions for an accurate reasoning output by CoT even when the provided reasoning examples contain noises and are not always accurate. In contrast, in-context learning (ICL), which can be viewed as one-step CoT without intermediate steps, may fail to provide an accurate output when CoT does. These theoretical findings are justified through experiments.

Multimodal Large Language Models (MLLMs) have demonstrated exceptional capabilities in processing vision-language tasks. One of the crux of MLLMs lies in vision tokenization, which involves efficiently transforming input visual signals into feature representations that are most beneficial for LLMs. However, existing vision tokenizers, essential for semantic alignment between vision and language, remain problematic. Existing methods aggressively fragment visual input, corrupting the visual semantic integrity. To address this, this paper proposes a novel dynamic Semantic-Equivalent Vision Tokenizer (SeTok), which groups visual features into semantic units via a dynamic clustering algorithm, flexibly determining the number of tokens based on image complexity. The resulting vision tokens effectively preserve semantic integrity and capture both low-frequency and high-frequency visual features. The proposed MLLM (Setokim) equipped with SeTok significantly demonstrates superior performance across various tasks, as evidenced by our experimental results.

Sampling from generative models has become a crucial tool for applications like data synthesis and augmentation. Diffusion, Flow Matching and Continuous Normalising Flows have shown effectiveness across various modalities, and rely on latent variables for generation. For experimental design or creative applications that require more control over the generation process, it has become common to manipulate the latent variable directly. However, existing approaches for performing such manipulations (e.g. interpolation or forming low-dimensional representations) only work well in special cases or are network or data-modality specific. We propose Latent Optimal Linear combinations (LOL) as a general-purpose method to form linear combinations of latent variables that adhere to the assumptions of the generative model. As LOL is easy to implement and naturally addresses the broader task of forming any linear combinations, e.g. the construction of subspaces of the latent space, LOL dramatically simplifies the creation of expressive low-dimensional representations of high-dimensional objects.

Policy Mirror Descent (PMD) is a popular framework in reinforcement learning, serving as a unifying perspective that encompasses numerous algorithms. These algorithms are derived through the selection of a mirror map and enjoy finite-time convergence guarantees. Despite its popularity, the exploration of PMD's full potential is limited, with the majority of research focusing on a particular mirror map---namely, the negative entropy---which gives rise to the renowned Natural Policy Gradient (NPG) method. It remains uncertain from existing theoretical studies whether the choice of mirror map significantly influences PMD's efficacy. In our work, we conduct empirical investigations to show that the conventional mirror map choice (NPG) often yields less-than-optimal outcomes across several standard benchmark environments. Using evolutionary strategies, we identify more efficient mirror maps that enhance the performance of PMD. We first focus on a tabular environment, i.e.\ Grid-World, where we relate existing theoretical bounds with the performance of PMD for a few standard mirror maps and the learned one. We then show that it is possible to learn a mirror map that outperforms the negative entropy in more complex environments, such as the MinAtar suite. Additionally, we demonstrate that the learned mirror maps generalize effectively to different tasks by testing each map across various other environments.

The \textbf{i}nexact \textbf{s}tochastic \textbf{p}roximal \textbf{p}oint \textbf{a}lgorithm (isPPA) is popular for solving stochastic composite optimization problems with many applications in machine learning. While the convergence theory of the (inexact) PPA has been well established, the known convergence guarantees of isPPA require restrictive assumptions. In this paper, we establish the stability and almost sure convergence of isPPA under mild assumptions, where smoothness and (restrictive) strong convexity of the objective function are not required. Imposing a local Lipschitz condition on component functions and a quadratic growth condition on the objective function, we establish last-iterate iteration complexity bounds of isPPA regarding the distance to the solution set and the Karush–Kuhn–Tucker (KKT) residual. Moreover, we show that the established iteration complexity bounds are tight up to a constant by explicitly analyzing the bounds for the regularized Fr\'echet mean problem. We further validate the established convergence guarantees of isPPA by numerical experiments.

In time-series classification, interpretable models can bring additional insights but be outperformed by deep models since human-understandable features have limited expressivity and flexibility. In this work, we present InterpGN, a framework that integrates an interpretable model and a deep neural network. Within this framework, we introduce a novel gating function design based on the confidence of the interpretable expert, preserving interpretability for samples where interpretable features are significant while also identifying samples that require additional expertise. For the interpretable expert, we incorporate shapelets to effectively model shape-level features for time-series data. We introduce a variant of Shapelet Transforms to build logical predicates using shapelets. Our proposed model achieves comparable performance with state-of-the-art deep learning models while additionally providing interpretable classifiers for various benchmark datasets. We further show that our models improve on quantitative shapelet quality and interpretability metrics over existing shapelet-learning formulations. Finally, we show that our models can integrate additional advanced architectures and be applied to real-world tasks beyond standard benchmarks such as the MIMIC-III and time series extrinsic regression datasets.

Canonicalization, a popular method for generating invariant or equivariant function classes from arbitrary function sets, involves initial data projection onto a reduced input space subset, followed by applying any learning method to the projected dataset. Despite recent research on the expressive power and continuity of functions represented by canonicalization, its generalization capabilities remain less explored. This paper addresses this gap by theoretically examining the generalization benefits and sample complexity of canonicalization, comparing them with group averaging, another popular technique for creating invariant or equivariant function classes. Our findings reveal two distinct regimes where canonicalization may outperform or underperform compared to group averaging, with precise quantification of this phase transition in terms of sample size, group action characteristics, and a newly introduced concept of alignment. To the best of our knowledge, this study represents the first theoretical exploration of such behavior, offering insights into the relative effectiveness of canonicalization and group averaging under varying conditions.

The fusion of Large Language Models (LLMs) with vision models is pioneering new possibilities in user-interactive vision-language tasks. A notable application is reasoning segmentation, where models generate pixel-level segmentation masks by comprehending implicit meanings in human instructions. However, seamless human-AI interaction demands more than just object-level recognition; it requires understanding both objects and the functions of their detailed parts, particularly in multi-target scenarios. For example, when instructing a robot to \textit{“turn on the TV"}, there could be various ways to accomplish this command. Recognizing multiple objects capable of turning on the TV, such as the TV itself or a remote control (multi-target), provides more flexible options and aids in finding the optimized scenario. Furthermore, understanding specific parts of these objects, like the TV's button or the remote's button (part-level), is important for completing the action. Unfortunately, current reasoning segmentation datasets predominantly focus on a single target object-level reasoning, which limits the detailed recognition of an object's parts in multi-target contexts. To address this gap, we construct a large-scale dataset called Multi-target and Multi-granularity Reasoning (MMR). MMR comprises 194K complex and implicit instructions that consider multi-target, object-level, and part-level aspects, based on pre-existing image-mask sets. This dataset supports diverse and context-aware interactions by hierarchically providing object and part information. Moreover, we propose a straightforward yet effective framework for multi-target, object-level, and part-level reasoning segmentation. Experimental results on MMR show that the proposed method can reason effectively in multi-target and multi-granularity scenarios, while the existing reasoning segmentation model still has room for improvement. The dataset is available at \url{https://github.com/jdg900/MMR}.

We present Layout-Your-3D, a framework that allows controllable and compositional 3D generation from text prompts. Existing text-to-3D methods often struggle to generate assets with plausible object interactions or require tedious optimization processes. To address these challenges, our approach leverages 2D layouts as a blueprint to facilitate precise and plausible control over 3D generation. Starting with a 2D layout provided by a user or generated from a text description, we first create a coarse 3D scene using a carefully designed initialization process based on efficient reconstruction models. To enforce coherent global 3D layouts and enhance the quality of instance appearances, we propose a collision-aware layout optimization process followed by instance-wise refinement. Experimental results demonstrate that Layout-Your-3D yields more reasonable and visually appealing compositional 3D assets while significantly reducing the time required for each prompt. Additionally, Layout-Your-3D can be easily applicable to downstream tasks, such as 3D editing and object insertion.