ICLR 2025 论文列表

Graph-structured data is ubiquitous, and graph learning models have recently been extended to address complex problems like mixed-integer linear programming (MILP). However, studies have shown that the vanilla message-passing based graph neural networks (GNNs) suffer inherent limitations in learning MILP instance representation, i.e., GNNs may map two different MILP instance graphs to the same representation. In this paper, we introduce an expressive quantum graph learning approach, leveraging quantum circuits to recognize patterns that are difficult for classical methods to learn. Specifically, the proposed General Quantum Graph Learning Architecture (GQGLA) is composed of a node feature layer, a graph message interaction layer, and an optional auxiliary layer. Its generality is reflected in effectively encoding features of nodes and edges while ensuring node permutation equivariance and flexibly creating different circuit structures for various expressive requirements and downstream tasks. GQGLA is well suited for learning complex graph tasks like MILP representation. Experimental results highlight the effectiveness of GQGLA in capturing and learning representations for MILPs. In comparison to traditional GNNs, GQGLA exhibits superior discriminative capabilities and demonstrates enhanced generalization across various problem instances, making it a promising solution for complex graph tasks.

Despite recent progress in Retrieval-Augmented Generation (RAG) achieved by large language models (LLMs), retrievers often recall uncorrelated documents, regarded as "noise" during subsequent text generation. To address this, some methods train LLMs to distinguish between relevant and irrelevant documents using labeled data, enabling them to select the most likely relevant ones as context. However, they remain sensitive to noise, as LLMs can easily make mistakes when the selected document is noisy. Some approaches increase the number of referenced documents and train LLMs to perform stepwise reasoning when presented with multiple documents. Unfortunately, these methods rely on extensive and diverse annotations to ensure generalization, which is both challenging and costly. In this paper, we propose **Backtracking Correction** to address these limitations. Specifically, we reformulate stepwise RAG into a multi-step decision-making process. Starting from the final step, we optimize the model through error sampling and self-correction, and then backtrack to the previous state iteratively. In this way, the model's learning scheme follows an easy-to-hard progression: as the target state moves forward, the context space decreases while the decision space increases. Experimental results demonstrate that **Backtracking Correction** enhances LLMs' ability to make complex multi-step assessments, improving the robustness of RAG in dealing with noisy documents.

Transformers exhibit in-context learning (ICL): the ability to use novel information presented in the context without additional weight updates. Recent work shows that ICL emerges when models are trained on a sufficiently diverse set of tasks and the transition from memorization to generalization is sharp with increasing task diversity. One interpretation is that a network's limited capacity to memorize favors generalization. Here, we examine the mechanistic underpinnings of this transition using a small transformer applied to a synthetic ICL task. Using theory and experiment, we show that the sub-circuits that memorize and generalize can be viewed as largely independent. The relative *rates* at which these sub-circuits learn explains the transition from memorization to generalization, rather than capacity constraints. We uncover a memorization scaling law, which determines the task diversity threshold at which the network generalizes. The theory quantitatively explains a variety of other ICL-related phenomena, including the long-tailed distribution of when ICL is acquired, the bimodal behavior of solutions close to the task diversity threshold, the influence of contextual and data distributional statistics on ICL, and the transient nature of ICL.

The task of identifying multimodal image-text representations has garnered increasing attention, particularly with models such as CLIP (Contrastive Language-Image Pretraining), which demonstrate exceptional performance in learning complex associations between images and text. Despite these advancements, ensuring the interpretability of such models is paramount for their safe deployment in real-world applications, such as healthcare. While numerous interpretability methods have been developed for unimodal tasks, these approaches often fail to transfer effectively to multimodal contexts due to inherent differences in the representation structures. Bottleneck methods, well-established in information theory, have been applied to enhance CLIP's interpretability. However, they are often hindered by strong assumptions or intrinsic randomness. To overcome these challenges, we propose the Narrowing Information Bottleneck Theory, a novel framework that fundamentally redefines the traditional bottleneck approach. This theory is specifically designed to satisfy contemporary attribution axioms, providing a more robust and reliable solution for improving the interpretability of multimodal models. In our experiments, compared to state-of-the-art methods, our approach enhances image interpretability by an average of 9\%, text interpretability by an average of 58.83\%, and accelerates processing speed by 63.95\%. Our code is publicly accessible at https://github.com/LMBTough/NIB.

Graph neural networks (GNNs) have recently emerged as powerful tools for solving complex optimization problems, often being employed to approximate solution mappings. Empirical evidence shows that even shallow GNNs (with fewer than ten layers) can achieve strong performance in predicting optimal solutions to linear programming (LP) problems. This finding is somewhat counter-intuitive, as LPs are global optimization problems, while shallow GNNs predict based on local information. Although previous theoretical results suggest that GNNs have the expressive power to solve LPs, they require deep architectures whose depth grows at least polynomially with the problem size, and thus leave the underlying principle of this empirical phenomenon still unclear. In this paper, we examine this phenomenon through the lens of distributed computing and average-case analysis. We establish that the expressive power of GNNs for LPs is closely related to well-studied distributed algorithms for LPs. Specifically, we show that any $d$-round distributed LP algorithm can be simulated by a $d$-depth GNN, and vice versa. In particular, by designing a new distributed LP algorithm and then unrolling it, we prove that constant-depth, constant-width GNNs suffice to solve sparse binary LPs effectively. Here, in contrast with previous analyses focusing on worst-case scenarios, in which we show that GNN depth must increase with problem size by leveraging an impossibility result about distributed LP algorithms, our analysis shifts the focus to the average-case performance, and shows that constant GNN depth then becomes sufficient no matter how large the problem size is. Our theory is validated by numerical results.

In this work, we explore the mechanism of in-context learning (ICL) on out-of-distribution (OOD) tasks that were not encountered during training. To achieve this, we conduct synthetic experiments where the objective is to learn OOD mathematical functions through ICL using a GPT-2 model. We reveal that Transformers may struggle to learn OOD task functions through ICL. Specifically, ICL performance resembles implementing a function within the pretraining hypothesis space and optimizing it with gradient descent based on the in-context examples. Additionally, we investigate ICL's well-documented ability to learn unseen abstract labels in context. We demonstrate that such ability only manifests in the scenarios without distributional shifts and, therefore, may not serve as evidence of new-task-learning ability. Furthermore, we assess ICL's performance on OOD tasks when the model is pretrained on multiple tasks. Both empirical and theoretical analyses demonstrate the existence of the \textbf{low-test-error preference} of ICL, where it tends to implement the pretraining function that yields low test error in the testing context. We validate this through numerical experiments. This new theoretical result, combined with our empirical findings, elucidates the mechanism of ICL in addressing OOD tasks.

Text-rich visual understanding—the ability to interpret both textual content and visual elements within a scene—is crucial for multimodal large language models (MLLMs) to effectively interact with structured environments. We propose leveraging webpage UIs as a naturally structured and diverse data source to enhance MLLMs’ capabilities in this area. Existing approaches, such as rule-based extraction, multimodal model captioning, and rigid HTML parsing, are hindered by issues like noise, hallucinations, and limited generalization. To overcome these challenges, we introduce MultiUI, a dataset of 7.3 million samples spanning various UI types and tasks, structured using enhanced accessibility trees and task taxonomies. By scaling multimodal instructions from web UIs through LLMs, our dataset enhances generalization beyond web domains, significantly improving performance in document understanding, GUI comprehension, grounding, and advanced agent tasks. This demonstrates the potential of structured web data to elevate MLLMs’ proficiency in processing text-rich visual environments and generalizing across domains.

Recent advancements in Transformer-based large language models (LLMs) have set new standards in natural language processing. However, the classical softmax attention incurs significant computational costs, leading to a $O(T)$ complexity for per-token generation, where $T$ represents the context length. This work explores reducing LLMs' complexity while maintaining performance by introducing Rodimus and its enhanced version, Rodimus$+$. Rodimus employs an innovative data-dependent tempered selection (DDTS) mechanism within a linear attention-based, purely recurrent framework, achieving significant accuracy while drastically reducing the memory usage typically associated with recurrent models. This method exemplifies semantic compression by maintaining essential input information with fixed-size hidden states. Building on this, Rodimus$+$ combines Rodimus with the innovative Sliding Window Shared-Key Attention (SW-SKA) in a hybrid approach, effectively leveraging the complementary semantic, token, and head compression techniques. Our experiments demonstrate that Rodimus$+$-1.6B, trained on 1 trillion tokens, achieves superior downstream performance against models trained on more tokens, including Qwen2-1.5B and RWKV6-1.6B, underscoring its potential to redefine the accuracy-efficiency balance in LLMs. Model code and pre-trained checkpoints are open-sourced at https://github.com/codefuse-ai/rodimus.

Real-world data distributions are often highly skewed. This has spurred a growing body of research on long-tailed recognition, aimed at addressing the imbalance in training classification models. Among the methods studied, multiplicative logit adjustment (MLA) stands out as a simple and effective method. What theoretical foundation explains the effectiveness of this heuristic method? We provide a justification for the effectiveness of MLA with the following two-step process. First, we develop a theory that adjusts optimal decision boundaries by estimating feature spread on the basis of neural collapse. Second, we demonstrate that MLA approximates this optimal method. Additionally, through experiments on long-tailed datasets, we illustrate the practical usefulness of MLA under more realistic conditions. We also offer experimental insights to guide the tuning of MLA hyperparameters.

Large language models (LLMs) could be valuable personal AI agents across various domains, provided they can precisely follow user instructions. However, recent studies have shown significant limitations in LLMs' instruction-following capabilities, raising concerns about their reliability in high-stakes applications. Accurately estimating LLMs' uncertainty in adhering to instructions is critical to mitigating deployment risks. We present, to our knowledge, the first systematic evaluation of the uncertainty estimation abilities of LLMs in the context of instruction-following. Our study identifies key challenges with existing instruction-following benchmarks, where multiple factors are entangled with uncertainty stems from instruction-following, complicating the isolation and comparison across methods and models. To address these issues, we introduce a controlled evaluation setup with two benchmark versions of data, enabling a comprehensive comparison of uncertainty estimation methods under various conditions. Our findings show that existing uncertainty methods struggle, particularly when models make subtle errors in instruction following. While internal model states provide some improvement, they remain inadequate in more complex scenarios. The insights from our controlled evaluation setups provide a crucial understanding of LLMs' limitations and potential for uncertainty estimation in instruction-following tasks, paving the way for more trustworthy AI agents.

We examine the implicit bias of mirror flow in least squares error regression with wide and shallow neural networks. For a broad class of potential functions, we show that mirror flow exhibits lazy training and has the same implicit bias as ordinary gradient flow when the network width tends to infinity. For univariate ReLU networks, we characterize this bias through a variational problem in function space. Our analysis includes prior results for ordinary gradient flow as a special case and lifts limitations which required either an intractable adjustment of the training data or networks with skip connections. We further introduce \emph{scaled potentials} and show that for these, mirror flow still exhibits lazy training but is not in the kernel regime. For univariate networks with absolute value activations, we show that mirror flow with scaled potentials induces a rich class of biases, which generally cannot be captured by an RKHS norm. A takeaway is that whereas the parameter initialization determines how strongly the curvature of the learned function is penalized at different locations of the input space, the scaled potential determines how the different magnitudes of the curvature are penalized.

Text-to-motion generation has significant potential in a wide range of applications including animation, robotics, and AR/VR. While recent works on masked motion models are promising, the task remains challenging due to the inherent ambiguity in text and the complexity of human motion dynamics. To overcome the issues, we propose a novel text-to-motion generation framework that integrates two key components: Hard Token Mining (HTM) and a Hierarchical Generative Masked Motion Model (HGM³). Our HTM identifies and masks challenging regions in motion sequences and directs the model to focus on hard-to-learn components for efficacy. Concurrently, the hierarchical model uses a semantic graph to represent sentences at different granularity, allowing the model to learn contextually feasible motions. By leveraging a shared-weight masked motion model, it reconstructs the same sequence under different conditioning levels and facilitates comprehensive learning of complex motion patterns. During inference, the model progressively generates motions by incrementally building up coarse-to-fine details. Extensive experiments on benchmark datasets, including HumanML3D and KIT-ML, demonstrate that our method outperforms existing methods in both qualitative and quantitative measures for generating context-aware motions.

Recent advancements have exploited diffusion models for the synthesis of either LiDAR point clouds or camera image data in driving scenarios. Despite their success in modeling single-modality data marginal distribution, there is an under- exploration in the mutual reliance between different modalities to describe com- plex driving scenes. To fill in this gap, we propose a novel framework, X-DRIVE, to model the joint distribution of point clouds and multi-view images via a dual- branch latent diffusion model architecture. Considering the distinct geometrical spaces of the two modalities, X-DRIVE conditions the synthesis of each modality on the corresponding local regions from the other modality, ensuring better alignment and realism. To further handle the spatial ambiguity during denoising, we design the cross-modality condition module based on epipolar lines to adaptively learn the cross-modality local correspondence. Besides, X-DRIVE allows for controllable generation through multi-level input conditions, including text, bounding box, image, and point clouds. Extensive results demonstrate the high-fidelity synthetic results of X-DRIVE for both point clouds and multi-view images, adhering to input conditions while ensuring reliable cross-modality consistency. Our code will be made publicly available at https://github.com/yichen928/X-Drive.

There is growing evidence of the effectiveness of Shampoo, a higher-order preconditioning method, over Adam in deep learning optimization tasks. However, Shampoo's drawbacks include additional hyperparameters and computational overhead when compared to Adam, which only updates running averages of first- and second-moment quantities. This work establishes a formal connection between Shampoo (implemented with the 1/2 power) and Adafactor --- a memory-efficient approximation of Adam --- showing that Shampoo is equivalent to running Adafactor in the eigenbasis of Shampoo's preconditioner. This insight leads to the design of a simpler and computationally efficient algorithm: **S**hampo**O** with **A**dam in the **P**reconditioner's eigenbasis (SOAP). With regards to improving Shampoo's computational efficiency, the most straightforward approach would be to simply compute Shampoo's eigendecomposition less frequently. Unfortunately, as our empirical results show, this leads to performance degradation that worsens with this frequency. SOAP mitigates this degradation by continually updating the running average of the second moment, just as Adam does, but in the current (slowly changing) coordinate basis. Furthermore, since SOAP is equivalent to running Adam in a rotated space, it introduces only one additional hyperparameter (the preconditioning frequency) compared to Adam. We empirically evaluate SOAP on language model pre-training with 360m and 660m sized models. In the large batch regime, SOAP reduces the number of iterations by over 40\% and wall clock time by over 35\% compared to AdamW, with approximately 20\% improvements in both metrics compared to Shampoo. An implementation of SOAP is available at https://github.com/nikhilvyas/SOAP.

We present Self-MoE, an approach that transforms a monolithic LLM into a compositional, modular system of self-specialized experts, named MiXSE (MiXture of Self-specialized Experts). Our approach leverages self-specialization, which constructs expert modules using self-generated synthetic data, each equipping a shared base LLM with distinct domain-specific capabilities, activated via self-optimized routing. This allows for dynamic and capability-specific handling of various target tasks, enhancing overall capabilities, without extensive human-labeled data and added parameters. Our empirical results reveal that specializing LLMs may exhibit potential trade-offs in performances on non-specialized tasks. On the other hand, our Self-MoE demonstrates substantial improvements (6.5%p on average) over the base LLM across diverse benchmarks such as knowledge, reasoning, math, and coding. It also consistently outperforms other methods, including instance merging and weight merging, while offering better flexibility and interpretability by design with semantic experts and routing. Our findings highlight the critical role of modularity, the applicability of Self-MoE to multiple base LLMs, and the potential of self-improvement in achieving efficient, scalable, and adaptable systems.

This paper introduces LLM-Streamline, a pioneer work on layer pruning for large language models (LLMs). It is based on the observation that different layers have varying impacts on hidden states, enabling the identification of less important layers to be pruned. LLM-Streamline comprises two parts: layer pruning, which removes consecutive layers with the lowest importance based on target sparsity, and layer replacement, a novel module that trains a lightweight network to replace the pruned layers to mitigate performance loss. Additionally, a new metric called stability is proposed to address the limitations of the widely used accuracy metric in evaluating model compression. Experiments show that LLM-Streamline outperforms both previous and concurrent state-of-the-art pruning methods in terms of both performance and training efficiency. Our code is available at \href{https://github.com/RUCKBReasoning/LLM-Streamline}{this repository}.

Graph Neural Networks (GNNs) have demonstrated strong capabilities in processing structured data. While traditional GNNs typically treat each feature dimension equally important during graph convolution, we raise an important question: **Is the graph convolution operation equally beneficial for each feature?** If not, the convolution operation on certain feature dimensions can possibly lead to harmful effects, even worse than convolution-free models. Therefore, it is required to distinguish convolution-favored and convolution-disfavored features. Traditional feature selection methods mainly focus on identifying informative features or reducing redundancy, but they are not suitable for structured data as they overlook graph structures. In graph community, some studies have investigated the performance of GNN with respect to node features using feature homophily metrics, which assess feature consistency across graph topology. Unfortunately, these metrics do not effectively align with GNN performance and cannot be reliably used for feature selection in GNNs. To address these limitations, we introduce a novel metric, Topological Feature Informativeness (TFI), to distinguish GNN-favored and GNN-disfavored features, where its effectiveness is validated through both theoretical analysis and empirical observations. Based on TFI, we propose a simple yet effective Graph Feature Selection (GFS) method, which processes GNN-favored and GNN-disfavored features with GNNs and non-GNN models separately. Compared to original GNNs, GFS significantly improves the extraction of useful topological information from each feature with comparable computational costs. Extensive experiments show that after applying GFS to $\textbf{8}$ baseline and state-of-the-art (SOTA) GNN architectures across $\textbf{10}$ datasets, $\textbf{90\%}$ of the GFS-augmented cases show significant performance boosts. Furthermore, our proposed TFI metric outperforms other feature selection methods for GFS. These results verify the effectiveness of both GFS and TFI. Additionally, we demonstrate that GFS's improvements are robust to hyperparameter tuning, highlighting its potential as a universally valid method for enhancing various GNN architectures. To facilitate reproducibility and further research, we have made our code publicly available at https://github.com/KTTRCDL/graph-feature-selection.

Multimodal Large Language Models (MLLMs) are rapidly evolving, demonstrating impressive capabilities as multimodal assistants that interact with both humans and their environments. However, this increased sophistication introduces significant safety concerns. In this paper, we present the first evaluation and analysis of a novel safety challenge termed Multimodal Situational Safety, which explores how safety considerations vary based on the specific situation in which the user or agent is engaged. We argue that for an MLLM to respond safely—whether through language or action—it often needs to assess the safety implications of a language query within its corresponding visual context. To evaluate this capability, we develop the Multimodal Situational Safety benchmark (MSSBench) to assess the situational safety performance of current MLLMs. The dataset comprises 1,960 language query-image pairs, half of which the image context is safe, and the other half is unsafe. We also develop an evaluation framework that analyzes key safety aspects, including explicit safety reasoning, visual understanding, and, crucially, situational safety reasoning. Our findings reveal that current MLLMs struggle with this nuanced safety problem in the instruction-following setting and struggle to tackle these situational safety challenges all at once, highlighting a key area for future research. Furthermore, we develop multi-agent pipelines to coordinately solve safety challenges, which shows consistent improvement in safety over the original MLLM response.

Synthetic data has gained attention for training large language models, but poor-quality data can harm performance (see, e.g., Shumailov et al. (2023); Seddik et al. (2024)). A potential solution is data pruning, which retains only high-quality data based on a score function (human or machine feedback). Previous work Feng et al. (2024) analyzed models trained on synthetic data as sample size increases. We extend this by using random matrix theory to derive the performance of a binary classifier trained on a mix of real and pruned synthetic data in a high dimensional setting. Our findings identify conditions where synthetic data could improve performance, focusing on the quality of the generative model and verification strategy. We also show a smooth phase transition in synthetic label noise, contrasting with prior sharp behavior in infinite sample limits. Experiments with toy models and large language models validate our theoretical results.