ICML 2025 论文列表

In online platforms, incentives (\textit{e.g}., discounts, coupons) are used to boost user engagement and revenue. Uplift modeling methods are developed to estimate user responses from observational data, often incorporating distribution balancing to address selection bias. However, these methods are limited by in-distribution testing data, which mirrors the training data distribution. In reality, user features change continuously due to time, geography, and other factors, especially on complex online marketing platforms. Thus, effective uplift modeling method for out-of-distribution data is crucial. To address this, we propose a novel uplift modeling method \textbf{I}nvariant \textbf{D}eep \textbf{U}plift \textbf{M}odeling, namely \textbf{IDUM}, which uses invariant learning to enhance out-of-distribution generalization by identifying causal factors that remain consistent across domains. IDUM further refines these features into necessary and sufficient factors and employs a masking component to reduce computational costs by selecting the most informative invariant features. A balancing discrepancy component is also introduced to mitigate selection bias in observational data. We conduct extensive experiments on public and real-world datasets to demonstrate IDUM's effectiveness in both in-distribution and out-of-distribution scenarios in online marketing. Furthermore, we also provide theoretical analysis and related proofs to support our IDUM's generalizability.

Efficiently counting Markov equivalent directed acyclic graphs (DAGs) is crucial in graphical causal analysis. Wienöbst et al. (2023) introduced a polynomial-time algorithm, known as the Clique-Picking algorithm, to count the number of Markov equivalent DAGs for a given completed partially directed acyclic graph (CPDAG). This algorithm iteratively selects a root clique, determines fixed orientations with outgoing edges from the clique, and generates the unresolved undirected connected components (UCCGs). In this work, we propose a more efficient approach to UCCG generation by utilizing previously computed results for different root cliques. Our method introduces the concept of super cliques within rooted clique trees, enabling their efficient transfer between trees with different root cliques. The proposed algorithm effectively reduces the computational complexity of the Clique-Picking method, particularly when the number of cliques is substantially smaller than the number of vertices and edges.

This paper investigates the fusion of absolute (reward) and relative (dueling) feedback in stochastic bandits, where both feedback types are gathered in each decision round. We derive a regret lower bound, demonstrating that an efficient algorithm may incur only the smaller among the reward and dueling-based regret for each individual arm. We propose two fusion approaches: (1) a simple elimination fusion algorithm that leverages both feedback types to explore all arms and unifies collected information by sharing a common candidate arm set, and (2) a decomposition fusion algorithm that selects the more effective feedback to explore the corresponding arms and randomly assigns one feedback type for exploration and the other for exploitation in each round. The elimination fusion experiences a suboptimal multiplicative term of the number of arms in regret due to the intrinsic suboptimality of dueling elimination. In contrast, the decomposition fusion achieves regret matching the lower bound up to a constant under a common assumption. Extensive experiments confirm the efficacy of our algorithms and theoretical results.

Although large language models (LLMs) show promise in solving complex mathematical tasks, existing evaluation paradigms rely solely on a coarse measure of overall answer accuracy, which are insufficient for assessing their authentic capabilities. In this paper, we propose \textbf{CogMath}, which comprehensively assesses LLMs' mathematical abilities through the lens of human cognition. Specifically, inspired by psychological theories, CogMath formalizes human reasoning process into 3 stages: \emph{problem comprehension}, \emph{problem solving}, and \emph{solution summarization}. Within these stages, we investigate perspectives such as numerical calculation, knowledge, and counterfactuals, and design a total of 9 fine-grained evaluation dimensions. In each dimension, we develop an ``\emph{Inquiry}-\emph{Judge}-\emph{Reference}'' multi-agent system to generate inquiries that assess LLMs' mastery from this dimension. An LLM is considered to truly master a problem only when excelling in all inquiries from the 9 dimensions. By applying CogMath on three benchmarks, we reveal that the mathematical capabilities of 7 mainstream LLMs are overestimated by 30\%-40\%. Moreover, we locate their strengths and weaknesses across specific stages/dimensions, offering in-depth insights to further enhance their reasoning abilities.

Selecting a sample generation scheme from multiple prompt-based generative models, including large language models (LLMs) and prompt-guided image and video generation models, is typically addressed by choosing the model that maximizes an averaged evaluation score. However, this score-based selection overlooks the possibility that different models achieve the best generation performance for different types of text prompts. An online identification of the best generation model for various input prompts can reduce the costs associated with querying sub-optimal models. In this work, we explore the possibility of varying rankings of text-based generative models for different text prompts and propose an online learning framework to predict the best data generation model for a given input prompt. The proposed PAK-UCB algorithm addresses a contextual bandit (CB) setting with shared context variables across the arms, utilizing the generated data to update kernel-based functions that predict the score of each model available for unseen text prompts. Additionally, we leverage random Fourier features (RFF) to accelerate the online learning process of PAK-UCB. Our numerical experiments on real and simulated text-to-image and image-to-text generative models show that RFF-UCB performs successfully in identifying the best generation model across different sample types. The code is available at: [github.com/yannxiaoyanhu/dgm-online-select](github.com/yannxiaoyanhu/dgm-online-select).

Self-Explainable Graph Neural Networks (SE-GNNs) are popular explainable-by-design GNNs, but their explanations' properties and limitations are not well understood. Our first contribution fills this gap by formalizing the explanations extracted by some popular SE-GNNs, referred to as Minimal Explanations (MEs), and comparing them to established notions of explanations, namely Prime Implicant (PI) and faithful explanations. Our analysis reveals that MEs match PI explanations for a restricted but significant family of tasks. In general, however, they can be less informative than PI explanations and are surprisingly misaligned with widely accepted notions of faithfulness. Although faithful and PI explanations are informative, they are intractable to find and we show that they can be prohibitively large. Given these observations, a natural choice is to augment SE-GNNs with alternative modalities of explanations taking care of SE-GNNs’ limitations. To this end, we propose Dual-Channel GNNs that integrate a white-box rule extractor and a standard SE-GNN, adaptively combining both channels. Our experiments show that even a simple instantiation of Dual-Channel GNNs can recover succinct rules and perform on par or better than widely used SE-GNNs.

Mathematical diagrams have a distinctive structure. Standard feature transforms designed for natural images (e.g., CLIP) fail to process them effectively, limiting their utility in multimodal large language models (MLLMs). Current efforts to improve MLLMs have primarily focused on scaling mathematical visual instruction datasets and strengthening LLM backbones, yet fine‐grained visual recognition errors remain unaddressed. Our systematic evaluation on the visual grounding capabilities of state‐of‐the‐art MLLMs highlights that fine‐grained visual understanding remains a crucial bottleneck in visual mathematical reasoning (GPT-4o exhibits a 70% grounding error rate, and correcting these errors improves reasoning accuracy by 12%). We thus propose a novel approach featuring a geometrically‐grounded vision encoder and a feature router that dynamically selects between hierarchical visual feature maps. Our model accurately recognizes visual primitives and generates precise visual prompts aligned with the language model’s reasoning needs. In experiments, PRIMITIVE-Qwen2.5-7B outperforms other 7B models by 12% on MathVerse and is on par with GPT-4V on MathVista. Our findings highlight the need for better fine‐grained visual integration in MLLMs. Code is available at github.com/AI4Math-ShanZhang/SVE-Math.

Cooperative multi-agent reinforcement learning faces significant challenges in effectively organizing agent relationships and facilitating information exchange, particularly when agents need to adapt their coordination patterns dynamically. This paper presents a novel framework that integrates dynamic spectral clustering with hypergraph neural networks to enable adaptive group formation and efficient information processing in multi-agent systems. The proposed framework dynamically constructs and updates hypergraph structures through spectral clustering on agents' state histories, enabling higher-order relationships to emerge naturally from agent interactions. The hypergraph structure is enhanced with attention mechanisms for selective information processing, providing an expressive and efficient way to model complex agent relationships. This architecture can be implemented in both value-based and policy-based paradigms through a unified objective combining task performance with structural regularization. Extensive experiments on challenging cooperative tasks demonstrate that our method significantly outperforms state-of-the-art approaches in both sample efficiency and final performance. The code is available at: https://github.com/mysteryelder/HYGMA.

The integration of long-context capabilities with visual understanding unlocks unprecedented potential for Vision Language Models (VLMs). However, the quadratic attention complexity during the pre-filling phase remains a significant obstacle to real-world deployment. To overcome this limitation, we introduce MMInference (Multimodality Million tokens Inference), a dynamic sparse attention method that accelerates the prefilling stage for long-context multi-modal inputs. First, our analysis reveals that the temporal and spatial locality of video input leads to a unique sparse pattern, the Grid pattern. Simultaneously, VLMs exhibit markedly different sparse distributions across different modalities. We introduce a permutation-based method to leverage the unique Grid pattern and handle modality boundary issues. By offline search the optimal sparse patterns for each head, MMInference constructs the sparse distribution dynamically based on the input. We also provide optimized GPU kernels for efficient sparse computations. Notably, MMInference integrates seamlessly into existing VLM pipelines without any model modifications or fine-tuning. Experiments on multi-modal benchmarks-including Video QA, Captioning, VisionNIAH, and Mixed-Modality NIAH-with state-of-the-art long-context VLMs (LongVila, LlavaVideo, VideoChat-Flash, Qwen2.5-VL) show that MMInference accelerates the pre-filling stage by up to 8.3x at 1M tokens while maintaining accuracy. Our code is available at https://ama.ms/MMInference.

Incorporating permutation equivariance into neural networks has proven to be useful in ensuring that models respect symmetries that exist in data. Symmetric tensors, which naturally appear in statistics, machine learning, and graph theory, are essential for many applications in physics, chemistry, and materials science, amongst others. However, existing research on permutation equivariant models has not explored symmetric tensors as inputs, and most prior work on learning from these tensors has focused on equivariance to Euclidean groups. In this paper, we present two different characterisations of all linear permutation equivariant functions between symmetric power spaces of $\mathbb{R}^{n}$. We show on two tasks that these functions are highly data efficient compared to standard MLPs and have potential to generalise well to symmetric tensors of different sizes.

We investigate the fundamental limits of transformer-based foundation models, extending our analysis to include Visual Autoregressive (VAR) transformers. VAR represents a big step toward generating images using a novel, scalable, coarse-to-fine ``next-scale prediction'' framework. These models set a new quality bar, outperforming all previous methods, including Diffusion Transformers, while having state-of-the-art performance for image synthesis tasks. Our primary contributions establish that, for single-head VAR transformers with a single self-attention layer and single interpolation layer, the VAR Transformer is universal. From the statistical perspective, we prove that such simple VAR transformers are universal approximators for any word-to-image Lipschitz functions. Furthermore, we demonstrate that flow-based autoregressive transformers inherit similar approximation capabilities. Our results provide important design principles for effective and computationally efficient VAR Transformer strategies that can be used to extend their utility to more sophisticated VAR models in image generation and other related areas.

Knowledge Graph Foundation Models (KGFMs) are at the frontier for deep learning on knowledge graphs (KGs), as they can generalize to completely novel knowledge graphs with different relational vocabularies. Despite their empirical success, our theoretical understanding of KGFMs remains very limited. In this paper, we conduct a rigorous study of the expressive power of KGFMs. Specifically, we show that the expressive power of KGFMs directly depends on the *motifs* that are used to learn the relation representations. We then observe that the most typical motifs used in the existing literature are *binary*, as the representations are learned based on how pairs of relations interact, which limits the model's expressiveness. As part of our study, we design more expressive KGFMs using richer motifs, which necessitate learning relation representations based on, e.g., how triples of relations interact with each other. Finally, we empirically validate our theoretical findings, showing that the use of richer motifs results in better performance on a wide range of datasets drawn from different domains.

This paper examines the systemic risks posed by incremental advancements in artificial intelligence, developing the concept of `gradual disempowerment', in contrast to the abrupt takeover scenarios commonly discussed in AI safety. We analyze how even incremental improvements in AI capabilities can undermine human influence over large-scale systems that society depends on, including the economy, culture, and nation-states. As AI increasingly replaces human labor and cognition in these domains, it can weaken both explicit human control mechanisms (like voting and consumer choice) and the implicit alignments with human preferences that often arise from societal systems' reliance on human participation to function. Furthermore, AI systems may amplify existing misalignments with human preferences by optimizing these systems more powerfully. These distortions across domains may be mutually reinforcing: economic power shapes cultural narratives and political decisions, while cultural shifts alter economic and political behavior. We argue that this dynamic could lead to an effectively irreversible loss of human influence over crucial societal systems, precipitating an existential catastrophe through the permanent disempowerment of humanity. This analysis suggests the need for both technical research and governance approaches that specifically address the risk of incremental erosion of human influence across interconnected societal systems.

In image processing, solving inverse problems is the task of finding plausible reconstructions of an image that was corrupted by some (usually known) degradation operator. Commonly, this process is done using a generative image model that can guide the reconstruction towards solutions that appear natural. The success of diffusion models over the last few years has made them a leading candidate for this task. However, the sequential nature of diffusion models makes this conditional sampling process challenging. Furthermore, since diffusion models are often defined in the latent space of an autoencoder, the encoder-decoder transformations introduce additional difficulties. To address these challenges, we suggest a novel sampling method based on sequential Monte Carlo (SMC) in the latent space of diffusion models. We name our method LD-SMC. We define a generative model for the data using additional auxiliary observations and perform posterior inference with SMC sampling based on a backward diffusion process. Empirical evaluations on ImageNet and FFHQ show the benefits of LD-SMC over competing methods in various inverse problem tasks and especially in challenging inpainting tasks.

Having explored an environment, intelligent agents should be able to transfer their knowledge to most downstream tasks within that environment without additional interactions. Referred to as "zero-shot learning", this ability remains elusive for general-purpose reinforcement learning algorithms. While recent works have attempted to produce zero-shot RL agents, they make assumptions about the nature of the tasks or the structure of the MDP. We present *Proto Successor Measure*: the basis set for all possible behaviors of a Reinforcement Learning Agent in a dynamical system. We prove that any possible behavior (represented using visitation distributions) can be represented using an affine combination of these policy-independent basis functions. Given a reward function at test time, we simply need to find the right set of linear weights to combine these bases corresponding to the optimal policy. We derive a practical algorithm to learn these basis functions using reward-free interaction data from the environment and show that our approach can produce the near-optimal policy at test time for any given reward function without additional environmental interactions. Project page: agarwalsiddhant10.github.io/projects/psm.html.

3D Geometric Graph Neural Networks (GNNs) have emerged as transformative tools for modeling molecular data. Despite their predictive power, these models often suffer from limited interpretability, raising concerns for scientific applications that require reliable and transparent insights. While existing methods have primarily focused on explaining molecular substructures in 2D GNNs, the transition to 3D GNNs introduces unique challenges, such as handling the implicit dense edge structures created by a cutoff radius. To tackle this, we introduce a novel explanation method specifically designed for 3D GNNs, which localizes the explanation to the immediate neighborhood of each node within the 3D space. Each node is assigned an radius of influence, defining the localized region within which message passing captures spatial and structural interactions crucial for the model's predictions. This method leverages the spatial and geometric characteristics inherent in 3D graphs. By constraining the subgraph to a localized radius of influence, the approach not only enhances interpretability but also aligns with the physical and structural dependencies typical of 3D graph applications, such as molecular learning.

Continual reinforcement learning (CRL) refers to a naturalistic setting where an agent needs to endlessly evolve, by trial and error, to solve multiple tasks that are presented sequentially. One of the largest obstacles to CRL is that the agent may forget how to solve previous tasks when learning a new task, known as catastrophic forgetting. In this paper, we propose to address this challenge by planning with online world models. Specifically, we learn a Follow-The-Leader shallow model online to capture the world dynamics, in which we plan using model predictive control to solve a set of tasks specified by any reward functions. The online world model is immune to forgetting by construction with a proven regret bound of $\mathcal{O}(\sqrt{K^2D\log(T)})$ under mild assumptions. The planner searches actions solely based on the latest online model, thus forming a FTL Online Agent (OA) that updates incrementally. To assess OA, we further design Continual Bench, a dedicated environment for CRL, and compare with several strong baselines under the same model-planning algorithmic framework. The empirical results show that OA learns continuously to solve new tasks while not forgetting old skills, outperforming agents built on deep world models with various continual learning techniques.

Non-autoregressive Transformers (NATs) have garnered significant attention due to their efficient decoding compared to autoregressive methods. However, existing conditional dependency modeling schemes based on masked language modeling introduce a *training-inference gap* in NATs. For instance, while NATs sample target words during training to enhance input, this condition cannot be met during inference, and simply annealing the sampling rate to zero during training leads to model performance degradation. We demonstrate that this *training-inference gap* prevents NATs from fully realizing their potential. To address this, we propose an adaptive end-to-end quantization alignment training framework, which introduces a semantic consistency space to adaptively align NAT training, eliminating the need for target information and thereby bridging the *training-inference gap*.Experimental results demonstrate that our method outperforms most existing fully NAT models, delivering performance on par with Autoregressive Transformer (AT) while being 17.0 times more efficient in inference.

We study bandit learning in matching markets with two-sided reward uncertainty, extending prior research primarily focused on single-sided uncertainty. Leveraging the concept of `super-stability' from Irving (1994), we demonstrate the advantage of the Extended Gale-Shapley (GS) algorithm over the standard GS algorithm in achieving true stable matchings under incomplete information. By employing the Extended GS algorithm, our centralized algorithm attains a logarithmic pessimal stable regret dependent on an instance-dependent admissible gap parameter. This algorithm is further adapted to a decentralized setting with a constant regret increase. Finally, we establish a novel centralized instance-dependent lower bound for binary stable regret, elucidating the roles of the admissible gap and super-stable matching in characterizing the complexity of stable matching with bandit feedback.