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General Machine Learning · Representation Learning

Tan Pan, Kaiyu Guo, Dongli Xu, Zhaorui Tan, Chen Jiang, Deshu Chen, Xin Guo, Brian Lovell, LIMEI HAN, Yuan Cheng 等

The generalization ability of deep learning has been extensively studied in supervised settings, yet it remains less explored in unsupervised scenarios. Recently, the Unsupervised Domain Generalization (UDG) task has been proposed to enhance the generalization of models trained with prevalent unsupervised learning techniques, such as Self-Supervised Learning (SSL). UDG confronts the challenge of distinguishing semantics from variations without category labels. Although some recent methods have employed domain labels to tackle this issue, such domain labels are often unavailable in real-world contexts. In this paper, we address these limitations by formalizing UDG as the task of learning a Minimal Sufficient Semantic Representation: a representation that (i) preserves all semantic information shared across augmented views (sufficiency), and (ii) maximally removes information irrelevant to semantics (minimality). We theoretically ground these objectives from the perspective of information theory, demonstrating that optimizing representations to achieve sufficiency and minimality directly reduces out-of-distribution risk. Practically, we implement this optimization through Minimal-Sufficient UDG (MS-UDG), a learnable model by integrating (a) an InfoNCE-based objective to achieve sufficiency; (b) two complementary components to promote minimality: a novel semantic-variation disentanglement loss and a reconstruction-based mechanism for capturing adequate variation. Empirically, MS-UDG sets a new state-of-the-art on popular unsupervised domain-generalization benchmarks, consistently outperforming existing SSL and UDG methods, without category or domain labels during representation learning.

General Machine Learning · Everything Else

Zhonghao He, Tianyi (Alex) Qiu, Hirokazu Shirado, Maarten Sap

Recent advances in reasoning techniques have substantially improved the performance of large language models (LLMs), raising expectations for their ability to provide accurate, truthful, and reliable information. However, emerging evidence suggests that iterative reasoning may foster belief entrenchment and confirmation bias, rather than enhancing truth-seeking behavior. In this study, we propose a systematic evaluation framework for *belief entrenchment* in LLM reasoning by leveraging the Martingale property from Bayesian statistics. This property implies that, under rational belief updating, the expected value of future beliefs should remain equal to the current belief, i.e., belief updates are unpredictable from the current belief. We propose the unsupervised, regression-based *Martingale Score* to measure violations of this property, which signal deviation from the Bayesian ability of updating on new evidence. In open-ended problem domains including event forecasting, value-laden questions, and academic paper review, we find such violations to be widespread across models and setups, where the current belief positively predicts future belief updates, a phenomenon which we term *belief entrenchment*. We identify the models, reasoning techniques, and domains more prone to belief entrenchment. Finally, we validate the Martingale Score by showing that it predicts ground-truth accuracy on problem domains where ground truth labels are available. This indicates that, while designed as an unsupervised metric that operates even in domains without access to ground truth, the Martingale Score is a useful proxy of the truth-seeking ability of a reasoning process.

General Machine Learning · Transfer, Multitask and Meta-learning

Benjamin Ramtoula, Pierre-Yves Lajoie, Paul Newman, Daniele De Martini

Foundation models (FMs) trained with different objectives and data learn diverse representations, making some more effective than others for specific downstream tasks. Existing adaptation strategies, such as parameter-efficient fine-tuning, focus on individual models and do not exploit the complementary strengths across models. Probing methods offer a promising alternative by extracting information from frozen models, but current techniques do not scale well with large feature sets and often rely on dataset-specific hyperparameter tuning. We propose Combined backBones (ComBo), a simple and scalable probing-based adapter that effectively integrates features from multiple models and layers. ComBo compresses activations from layers of one or more FMs into compact token-wise representations and processes them with a lightweight transformer for task-specific prediction. Crucially, ComBo does not require dataset-specific tuning or backpropagation through the backbone models. However, not all models are equally relevant for all tasks. To address this, we introduce a mechanism that leverages ComBo’s joint multi-backbone probing to efficiently evaluate each backbone’s task-relevance, enabling both practical model comparison and improved performance through selective adaptation. On the 19 tasks of the VTAB-1k benchmark, ComBo outperforms previous probing methods, matches or surpasses more expensive alternatives, such as distillation-based model merging, and enables efficient probing of tuned models. Our results demonstrate that ComBo offers a practical and general-purpose framework for combining diverse representations from multiple FMs.

General Machine Learning · Representation Learning

Xiangchen Song, Jiaqi Sun, Zijian Li, Yujia Zheng, Kun Zhang

Despite Large Language Models' remarkable capabilities, understanding their internal representations remains challenging. Mechanistic interpretability tools such as sparse autoencoders (SAEs) were developed to extract interpretable features from LLMs but lack temporal dependency modeling, instantaneous relation representation, and more importantly theoretical guarantees—undermining both the theoretical foundations and the practical confidence necessary for subsequent analyses. While causal representation learning (CRL) offers theoretically-grounded approaches for uncovering latent concepts, existing methods cannot scale to LLMs' rich conceptual space due to inefficient computation. To bridge the gap, we introduce an identifiable temporal causal representation learning framework specifically designed for LLMs' high-dimensional concept space, capturing both time-delayed and instantaneous causal relations. Our approach provides theoretical guarantees and demonstrates efficacy on synthetic datasets scaled to match real-world complexity. By extending SAE techniques with our temporal causal framework, we successfully discover meaningful concept relationships in LLM activations. Our findings show that modeling both temporal and instantaneous conceptual relationships advances the interpretability of LLMs.

General Machine Learning · Everything Else

Zhengyao Huang, Daniel Huang, Tiannan Xiao, Dina Ma, Zhenyu Ming, Hao Shi, Yuanhui Wen

Symbolic regression aims to discover concise, interpretable mathematical expressions that satisfy desired objectives, such as fitting data, posing a highly combinatorial optimization problem. While genetic programming has been the dominant approach, recent efforts have explored reinforcement learning methods for improving search efficiency. Monte Carlo Tree Search (MCTS), with its ability to balance exploration and exploitation through guided search, has emerged as a promising technique for symbolic expression discovery. However, its traditional bandit strategies and sequential symbol construction often limit performance. In this work, we propose an improved MCTS framework for symbolic regression that addresses these limitations through two key innovations: (1) an extreme bandit allocation strategy tailored for identifying globally optimal expressions, with finite-time performance guarantees under polynomial reward decay assumptions; and (2) evolution-inspired state-jumping actions such as mutation and crossover, which enable non-local transitions to promising regions of the search space. These state-jumping actions also reshape the reward landscape during the search process, improving both robustness and efficiency. We conduct a thorough numerical study to the impact of these improvements and benchmark our approach against existing symbolic regression methods on a variety of datasets, including both ground-truth and black-box datasets. Our approach achieves competitive performance with state-of-the-art libraries in terms of recovery rate, attains favorable positions on the Pareto frontier of accuracy versus model complexity.

Social Aspects · Trustworthy Machine Learning

Jiani Liu, Zhiyuan Wang, Zeliang Zhang, Chao Huang, Susan Liang, Yunlong Tang, Chenliang Xu

Vision Transformers (ViTs) have demonstrated impressive performance across a range of applications, including many safety-critical tasks. Many previous studies have observed that adversarial examples crafted on ViTs exhibit higher transferability than those crafted on CNNs, indicating that ViTs contain structural characteristics favorable for transferable attacks. In this work, we take a further step to deeply investigate the role of computational redundancy brought by its unique characteristics in ViTs and its impact on adversarial transferability. Specifically, we identify two forms of redundancy, including the data-level and model-level, that can be harnessed to amplify attack effectiveness. Building on this insight, we design a suite of techniques, including attention sparsity manipulation, attention head permutation, clean token regularization, ghost MoE diversification, and learn to robustify before the attack. A dynamic online learning strategy is also proposed to fully leverage these operations to enhance the adversarial transferability. Extensive experiments on the ImageNet-1k dataset validate the effectiveness of our approach, showing that our methods significantly outperform existing baselines in both transferability and generality across diverse model architectures, including different variants of ViTs and mainstream Vision Large Language Models (VLLMs).

General Machine Learning · Causality

Álvaro Parafita, Tomas Garriga, Axel Brando, Francisco Cazorla

Among explainability techniques, SHAP stands out as one of the most popular, but often overlooks the causal structure of the problem. In response, do-SHAP employs interventional queries, but its reliance on estimands hinders its practical application. To address this problem, we propose the use of estimand-agnostic approaches, which allow for the estimation of any identifiable query from a single model, making do-SHAP feasible on complex graphs. We also develop a novel algorithm to significantly accelerate its computation at a negligible cost, as well as a method to explain inaccessible Data Generating Processes. We demonstrate the estimation and computational performance of our approach, and validate it on two real-world datasets, highlighting its potential in obtaining reliable explanations.

General Machine Learning · Everything Else

Chengye Wang, Yuyuan Li, XiaoHua Feng, Chaochao Chen, Xiaolin Zheng, Jianwei Yin

Although Multimodal Large Language Models (MLLMs) have advanced numerous fields, their training on extensive multimodal datasets introduces significant privacy concerns, prompting the necessity for efficient unlearning methods.However, current multimodal unlearning approaches often directly adapt techniques from unimodal contexts, largely overlooking the critical issue of modality alignment, i.e., consistently removing knowledge across both unimodal and multimodal settings. To close this gap, we introduce UMU-bench, a unified benchmark specifically targeting modality misalignment in multimodal unlearning. UMU-bench consists of a meticulously curated dataset featuring 653 individual profiles, each described with both unimodal and multimodal knowledge.Additionally, novel tasks and evaluation metrics focusing on modality alignment are introduced, facilitating a comprehensive analysis of unimodal and multimodal unlearning effectiveness. Through extensive experimentation with state-of-the-art unlearning algorithms on UMU-bench, we demonstrate prevalent modality misalignment issues in existing methods. These findings underscore the critical need for novel multimodal unlearning approaches explicitly considering modality alignment.

Theory · Learning Theory

Fares El Khoury, Edouard Pauwels, Samuel Vaiter, Michael Arbel

Bilevel optimization has emerged as a technique for addressing a wide range of machine learning problems that involve an outer objective implicitly determined by the minimizer of an inner problem. While prior works have primarily focused on the parametric setting, a learning-theoretic foundation for bilevel optimization in the nonparametric case remains relatively unexplored. In this paper, we take a first step toward bridging this gap by studying Kernel Bilevel Optimization (KBO), where the inner objective is optimized over a reproducing kernel Hilbert space. This setting enables rich function approximation while providing a foundation for rigorous theoretical analysis. In this context, we derive novel finite-sample generalization bounds for KBO, leveraging tools from empirical process theory. These bounds further allow us to assess the statistical accuracy of gradient-based methods applied to the empirical discretization of KBO. We numerically illustrate our theoretical findings on a synthetic instrumental variable regression task.

General Machine Learning · Everything Else

Kevin Tirta Wijaya, Michael Sun, Minghao Guo, Hans-peter Seidel, Wojciech Matusik, Vahid Babaei

Accurate prediction of continuous properties is essential to many scientific and engineering tasks. Although deep-learning regressors excel with abundant labels, their accuracy deteriorates in data-scarce regimes. We introduce RankRefine, a model-agnostic, plug-and-play post-hoc refinement technique that injects expert knowledge through pairwise rankings. Given a query item and a small reference set with known properties, RankRefine combines the base regressor’s output with a rank-based estimate via inverse-variance weighting, requiring no retraining. In molecular property prediction task, RankRefine achieves up to 10\% relative reduction in mean absolute error using only 20 pairwise comparisons obtained through a general-purpose large language model (LLM) with no finetuning. As rankings provided by human experts or general-purpose LLMs are sufficient for improving regression across diverse domains, RankRefine offers practicality and broad applicability, especially in low-data settings.

Applications

Xinhao Zheng, Xinhao Song, Bolin Qiu, Yang Li, Zhongteng Gui, Junchi Yan

The Boolean Satisfiability Problem (SAT) plays a crucial role in cryptanalysis, enabling tasks like key recovery and distinguisher construction. Conflict-Driven Clause Learning (CDCL) has emerged as the dominant paradigm in modern SAT solving, and machine learning has been increasingly integrated with CDCL-based SAT solvers to tackle complex cryptographic problems. However, the lack of a unified evaluation framework, inconsistent input formats, and varying modeling approaches hinder fair comparison. Besides, cryptographic SAT instances also differ structurally from standard SAT problems, and the absence of standardized datasets further complicates evaluation. To address these issues, we introduce SAT4CryptoBench, the first comprehensive benchmark for assessing machine learning–based solvers in cryptanalysis. SAT4CryptoBench provides diverse SAT datasets in both Arithmetic Normal Form (ANF) and Conjunctive Normal Form (CNF), spanning various algorithms, rounds, and key sizes. Our framework evaluates three levels of machine learning integration: standalone distinguishers for instance classification, heuristic enhancement for guiding solving strategies, and hyperparameter optimization for adapting to specific problem distributions. Experiments demonstrate that ANF-based networks consistently achieve superior performance over CNF-based networks in learning cryptographic features. Nonetheless, current ML techniques struggle to generalize across algorithms and instance sizes, with computational overhead potentially offsetting benefits on simpler cases. Despite this, ML-driven optimization strategies notably improve solver efficiency on cryptographic SAT instances. Besides, we propose BASIN, a bitwise solver taking plaintext-ciphertext bitstrings as inputs. Crucially, its superior performance on high-round problems highlights the importance of input modeling and the advantage of direct input representations for complex cryptographic structures.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Petros Prastakos, Kayhan Behdin, Rahul Mazumder

Sparse variable selection improves interpretability and generalization in high-dimensional learning by selecting a small subset of informative features. Recent advances in Mixed Integer Programming (MIP) have enabled solving large-scale non-private sparse regression—known as Best Subset Selection (BSS)—with millions of variables in minutes. However, extending these algorithmic advances to the setting of Differential Privacy (DP) has remained largely unexplored. In this paper, we introduce two new differentially private estimators for sparse variable selection, levering modern MIP techniques. Our framework is general and applies broadly to problems like sparse regression or classification, and we provide theoretical support recovery guarantees in the case of BSS. Inspired by the exponential mechanism, we develop structured sampling procedures that efficiently explore the non-convex objective landscape, avoiding the exhaustive combinatorial search in the exponential mechanism. We complement our theoretical findings with extensive numerical experiments, using both least squares and hinge loss for our objective function, and demonstrate that our methods achieve state-of-the-art empirical support recovery, outperforming competing algorithms in settings with up to $p=10^4$.

General Machine Learning · Representation Learning

Wei Wu, Xuan Tan, Yan Peng, Ling Chen, FangFang Li, Chuan Luo

Signed networks can reflect more complex connections through positive and negative edges, and cost-effective signed network sketching can significantly benefit an important link sign prediction task in the era of big data. Existing signed network embedding algorithms mainly learn node representation in the Graph Neural Network (GNN) framework with the balance theory. However, the node-wise representation learning methods either limit the representational power because they primarily rely on node pairwise relationship in the network, or suffer from severe efficiency issues. Recent research has explored simplicial complexes to capture higher-order interactions and integrated them into GNN frameworks. Motivated by that, we propose EdgeSketch+, a simple and effective edge embedding algorithm beyond traditional node-centric modeling that directly represents edges as low-dimensional vectors without transitioning from node embeddings. The proposed approach maintains a good balance between accuracy and efficiency by exploiting the Locality Sensitive Hashing (LSH) technique to swiftly capture the higher-order information derived from the simplicial complex in a manner of no learning processes. Experiments show that EdgeSketch+ matches state-of-the-art accuracy while significantly reducing runtime, achieving speedups of up to $546.07\times$ compared to GNN-based methods.

Social Aspects · Trustworthy Machine Learning

HuaJun Xi, Kangdao Liu, Hao Zeng, Wenguang Sun, Hongxin Wei

Conformal prediction is an emerging technique for uncertainty quantification that constructs prediction sets guaranteed to contain the true label with a predefined probability. Recent work develops online conformal prediction methods that adaptively construct prediction sets to accommodate distribution shifts. However, existing algorithms typically assume *perfect label accuracy* which rarely holds in practice. In this work, we investigate the robustness of online conformal prediction under uniform label noise with a known noise rate. We show that label noise causes a persistent gap between the actual mis-coverage rate and the desired rate $\alpha$, leading to either overestimated or underestimated coverage guarantees. To address this issue, we propose a novel loss function *robust pinball loss*, which provides an unbiased estimate of clean pinball loss without requiring ground-truth labels. Theoretically, we demonstrate that robust pinball loss enables online conformal prediction to eliminate the coverage gap under uniform label noise, achieving a convergence rate of $\mathcal{O}(T^{-1/2})$ for both empirical and expected coverage errors (i.e., absolute deviation of the empirical and expected mis-coverage rate from the target level $\alpha$). This loss offers a general solution to the uniform label noise, and is complementary to existing online conformal prediction methods. Extensive experiments demonstrate that the proposed loss enhances the noise robustness of various online conformal prediction methods by achieving a precise coverage guarantee.

Optimization

Sayantan Choudhury, Nicolas Loizou

Introduced by Korpelevich in 1976, the extragradient method (EG) has become a cornerstone technique for solving min-max optimization, root-finding problems, and variational inequalities (VIs). Despite its longstanding presence and significant attention within the optimization community, most works focusing on understanding its convergence guarantees assume the strong $L$-Lipschitz condition. In this work, building on the proposed assumptions by Zhang et al. [2019] for minimization and Vankov et al. [2024a] for VIs, we focus on the more relaxed $\alpha$-symmetric $(L_0, L_1)$-Lipschitz condition. This condition generalizes the standard Lipschitz assumption by allowing the Lipschitz constant to scale with the operator norm, providing a more refined characterization of problem structures in modern machine learning. Under the $\alpha$-symmetric $(L_0, L_1)$-Lipschitz condition, we propose a novel step size strategy for EG to solve root-finding problems and establish sublinear convergence rates for monotone operators and linear convergence rates for strongly monotone operators. Additionally, we prove local convergence guarantees for weak Minty operators. We supplement our analysis with experiments validating our theory and demonstrating the effectiveness and robustness of the proposed step sizes for EG.

General Machine Learning · Representation Learning

Raghuveer Thirukovalluru, Rui Meng, Ye Liu, Karthikeyan K, Mingyi Su, Ping Nie, Semih Yavuz, Yingbo Zhou, Wenhu Chen, Bhuwan Dhingra

Contrastive learning (CL) is a prevalent technique for training embedding models, which pulls semantically similar examples (positives) closer in the representation space while pushing dissimilar ones (negatives) further apart. A key source of negatives are "in-batch" examples, i.e., positives from other examples in the batch. Effectiveness of such models is hence strongly influenced by the size and quality of training batches. In this work, we propose *Breaking the Batch Barrier* (B3), a novel batch construction strategy designed to curate high-quality batches for CL. Our approach begins by using a pretrained teacher embedding model to rank all examples in the dataset, from which a sparse similarity graph is constructed. A community detection algorithm is then applied to this graph to identify clusters of examples that serve as strong negatives for one another. The clusters are then used to construct batches that are rich in in-batch negatives. Empirical results on the MMEB multimodal embedding benchmark (36 tasks) demonstrate that our method sets a new state of the art, outperforming previous best methods by +1.3 and +2.9 points at the 7B and 2B model scales, respectively. Notably, models trained with B3 surpass existing state-of-the-art results even with a batch size as small as 64, which is 4–16× smaller than that required by other methods. Moreover, experiments show that B3 generalizes well across domains and tasks, maintaining strong performance even when trained with considerably weaker teachers.

Probabilistic Methods · Gaussian Processes

Iskander Azangulov, Andrei Smolensky, Alexander Terenin, Viacheslav (Slava) Borovitskiy

Gaussian processes are arguably the most important class of spatiotemporal models within machine learning. They encode prior information about the modeled function and can be used for exact or approximate Bayesian learning. In many applications, particularly in physical sciences and engineering, but also in areas such as geostatistics and neuroscience, invariance to symmetries is one of the most fundamental forms of prior information one can consider. The invariance of a Gaussian process' covariance to such symmetries gives rise to the most natural generalization of the concept of stationarity to such spaces. In this work, we develop constructive and practical techniques for building stationary Gaussian processes on a very large class of non-Euclidean spaces arising in the context of symmetries. Our techniques make it possible to (i) calculate covariance kernels and (ii) sample from prior and posterior Gaussian processes defined on such spaces, both in a practical manner. This work is split into two parts, each involving different technical considerations: part I studies compact spaces, while part II studies non-compact spaces possessing certain structure. Our contributions make the non-Euclidean Gaussian process models we study compatible with well-understood computational techniques available in standard Gaussian process software packages, thereby making them accessible to practitioners.

Probabilistic Methods · Gaussian Processes

Iskander Azangulov, Andrei Smolensky, Alexander Terenin, Viacheslav (Slava) Borovitskiy

Gaussian processes are arguably the most important class of spatiotemporal models within machine learning. They encode prior information about the modeled function and can be used for exact or approximate Bayesian learning. In many applications, particularly in physical sciences and engineering, but also in areas such as geostatistics and neuroscience, invariance to symmetries is one of the most fundamental forms of prior information one can consider. The invariance of a Gaussian process' covariance to such symmetries gives rise to the most natural generalization of the concept of stationarity to such spaces. In this work, we develop constructive and practical techniques for building stationary Gaussian processes on a very large class of non-Euclidean spaces arising in the context of symmetries. Our techniques make it possible to (i) calculate covariance kernels and (ii) sample from prior and posterior Gaussian processes defined on such spaces, both in a practical manner. This work is split into two parts, each involving different technical considerations: part I studies compact spaces, while part II studies non-compact spaces possessing certain structure. Our contributions make the non-Euclidean Gaussian process models we study compatible with well-understood computational techniques available in standard Gaussian process software packages, thereby making them accessible to practitioners.

General Machine Learning · Causality

Manuel Iglesias-Alonso, Felix Schur, Julius von Kügelgen, Jonas Peters

We consider the problem of estimating a causal effect in a multi-domain setting. The causal effect of interest is confounded by an unobserved confounder and can change between the different domains. We assume that we have access to a proxy of the hidden confounder and that all variables are discrete or categorical. We propose methodology to estimate the causal effect in the target domain, where we assume to observe only the proxy variable. Under these conditions, we prove identifiability (even when treatment and response variables are continuous). We introduce two estimation techniques, prove consistency, and derive confidence intervals. The theoretical results are supported by simulation studies and a real-world example studying the causal effect of website rankings on consumer choices.

Applications · Language, Speech and Dialog

Jiajun Shi, Jian Yang, Jiaheng Liu, Xingyuan Bu, Jiangjie Chen, Junting Zhou, Kaijing Ma, Zhoufutu Wen, Bingli Wang, Yancheng He 等

Recent advancements in large language models (LLMs) underscore the need for more comprehensive evaluation methods to accurately assess their reasoning capabilities. Existing benchmarks are often domain-specific and thus cannot fully capture an LLM’s general reasoning potential. To address this limitation, we introduce the **Knowledge Orthogonal Reasoning Gymnasium (KORGym)**, a dynamic evaluation platform inspired by KOR-Bench and Gymnasium. KORGym offers over fifty games in either textual or visual formats and supports interactive, multi-turn assessments with reinforcement learning scenarios. Using KORGym, we conduct extensive experiments on 19 LLMs and 8 VLMs, revealing consistent reasoning patterns within model families and demonstrating the superior performance of closed-source models. Further analysis examines the effects of modality, reasoning strategies, reinforcement learning techniques, and response length on model performance. We expect KORGym to become a valuable resource for advancing LLM reasoning research and developing evaluation methodologies suited to complex, interactive environments.