论文检索

Optimization · Large Scale, Parallel and Distributed

Valerii Parfenov, Nail Bashirov, Daniil Medyakov, Dmitry Bylinkin, Aleksandr Beznosikov

Modern machine learning problems are frequently formulated in federated learning domain and incorporate inherently heterogeneous data. Weighting methods operate efficiently in terms of iteration complexity and represent a common direction in this setting. At the same time, they do not address directly the main obstacle in federated and distributed learning -- communication bottleneck. We tackle this issue by incorporating compression into the weighting scheme. We establish the convergence under a convexity assumption, considering both exact and stochastic oracles. Finally, we evaluate the practical performance of the proposed method on real-world problems.

Optimization · Sampling and Optimization

Johann Ukrow, Anna Kazachkova, Nicolas Alder, Sven Köhler, Rainer Schlosser, Ralf Herbrich

Generating (pseudo-)random variates lies at the core of probabilistic machine learning and prediction algorithms and yet remains a major bottleneck due to its high computational and energy cost. In this paper, we introduce a general and scalable sampling strategy that enables fast and energy-efficient random variate generation from arbitrary distributions. Our approach is based on compressed lookup tables (cLUT) combined with a fast index sampling scheme. Using only a handful of fast and energy-efficient compute operations on simple array structures, we achieve superior speed, energy efficiency, and precision at near-optimal entropy cost compared to state-of-the-art techniques. Microbenchmarking our approach with a C implementation shows up to 40\% savings in time and 50\% in energy compared to state-of-the-art approaches. Compared to commonly employed Python samplers, we achieve a 100$\times$ time improvement.

Optimization · Learning for Optimization

Prince Wang, Shuyi Chen, Jinhao Liang, Ferdinando Fioretto, Shixiang Zhu

Decision-focused learning (DFL) integrates predictive models with downstream optimization, directly training machine learning models to minimize decision errors. While DFL has been shown to provide substantial advantages when compared to a counterpart that treats the predictive and prescriptive models separately, it has also been shown to struggle in high-dimensional and risk-sensitive settings, limiting its applicability in real-world settings. To address this limitation, this paper introduces Decision-Focused Generative Learning (Gen-DFL), a novel framework that leverages generative models to adaptively model uncertainty and improve decision quality. Instead of relying on fixed uncertainty sets, Gen-DFL learns a structured representation of the optimization parameters and samples from the tail regions of the learned distribution to enhance robustness against worst-case scenarios. This approach mitigates over-conservatism while capturing complex dependencies in the parameter space. The paper shows, theoretically, that Gen-DFL achieves improved worst-case performance bounds compared to traditional DFL. Empirically, it evaluates Gen-DFL on various scheduling and logistics problems, demonstrating its strong performance against existing DFL methods.

Optimization · Learning for Optimization

Zikang Yu, Jinbiao Chen, Jiahai Wang

Recent neural methods have shown promise in generalizing across various vehicle routing problems (VRPs). These methods adopt either a fully-shared dense model across all VRP tasks (i.e., variants) or a mixture-of-experts model that assigns node embeddings within each task instance to different experts. However, they both struggle to generalize from training tasks with basic constraints to out-of-distribution (OOD) tasks involving unseen constraint combinations and new basic constraints, as they overlook the fact that each VRP task is defined by a combination of multiple basic constraints. To address this, this paper proposes a novel model, combination-of-experts with knowledge sharing (CoEKS), which leverages the structural characteristic of VRP tasks. CoEKS enhances generalization to constraint combinations via two complementary components: a combination-of-experts architecture enabling flexible combinations via prior assignment of constraint-specific experts, and a knowledge sharing strategy strengthening generalization via automatic learning of transferable general knowledge across constraints. Moreover, CoEKS allows new experts to be plugged into the trained model for rapid adaptation to new constraints. Experiments demonstrate that CoEKS outperforms state-of-the-art methods on in-distribution tasks and delivers greater gains on OOD tasks, including unseen constraint combinations (relative improvement of 12\% over SOTA) and new constraints (25\% improvement).

General Machine Learning · Everything Else

Xu Yan, Jun Yin, Shiliang Sun, Minghua Wan

Although multi-view multi-label learning has been extensively studied, research on the dual-missing scenario, where both views and labels are incomplete, remains largely unexplored. Existing methods mainly rely on contrastive learning or information bottleneck theory to learn consistent representations under missing-view conditions, but loss-based alignment without explicit structural constraints limits the ability to capture stable and discriminative shared semantics. To address this issue, we introduce a more structured mechanism for consistent representation learning: we learn discrete consistent representations through a multi-view shared codebook and cross-view reconstruction, which naturally align different views within the limited shared codebook embeddings and reduce feature redundancy. At the decision level, we design a weight estimation method that evaluates the ability of each view to preserve label correlation structures, assigning weights accordingly to enhance the quality of the fused prediction. In addition, we introduce a fused-teacher self-distillation framework, where the fused prediction guides the training of view-specific classifiers and feeds the global knowledge back into the single-view branches, thereby enhancing the generalization ability of the model under missing-label conditions. The effectiveness of our proposed method is thoroughly demonstrated through extensive comparative experiments with advanced methods on five benchmark datasets. Code is available at https://github.com/xuy11/SCSD.

General Machine Learning · Everything Else

Florian Fervers, Sebastian Bullinger, Christoph Bodensteiner, Michael Arens

Tensor operations represent a cornerstone of modern scientific computing. However, the Numpy-like notation adopted by predominant tensor frameworks is often difficult to read and write and prone to so-called shape errors, i.a., due to following inconsistent rules across a large, complex collection of operations. Alternatives like einsum and einops have gained popularity, but are inherently restricted to few operations and lack the generality required for a universal model of tensor programming. To derive a better paradigm, we revisit vectorization as a function for transforming tensor operations, and use it to both lift lower-order operations to higher-order operations, and conceptually decompose higher-order operations to lower-order operations and their vectorization. Building on the universal nature of vectorization, we introduce einx, a universal notation for tensor operations. It uses declarative, pointful expressions that are defined by analogy with loop notation and represent the vectorization of tensor operations. The notation reduces the large APIs of existing frameworks to a small set of elementary operations, applies consistent rules across all operations, and enables a clean, readable and writable representation in code. We provide an implementation of einx that is embedded in Python and integrates seamlessly with existing tensor frameworks: https://github.com/fferflo/einx

General Machine Learning · Everything Else

Alvin Heng, Harold Soh

Selective classification enhances the reliability of predictive models by allowing them to abstain from making uncertain predictions. In this work, we revisit the design of optimal selection functions through the lens of the Neyman–Pearson lemma, a classical result in statistics that characterizes the optimal rejection rule as a likelihood ratio test. We show that this perspective not only unifies the behavior of several post-hoc selection baselines, but also motivates new approaches to selective classification which we propose here. A central focus of our work is the setting of covariate shift, where the input distribution at test time differs from that at training. This realistic and challenging scenario remains relatively underexplored in the context of selective classification. We evaluate our proposed methods across a range of vision and language tasks, including both supervised learning and vision-language models. Our experiments demonstrate that our Neyman-Pearson-informed methods consistently outperform existing baselines, indicating that likelihood ratio-based selection offers a robust mechanism for improving selective classification under covariate shifts.

General Machine Learning · Everything Else

Fulin Lin, shaowen chen, Ruishan Fang, Hongwei Wang, Tao Lin

While Multi-Agent Systems (MAS) excel at complex tasks, their growing autonomy with operational complexity often leads to critical inefficiencies, such as excessive token consumption and failures arising from misinformation. Existing methods primarily focus on post-hoc failure attribution, lacking proactive, real-time interventions to enhance robustness and efficiency. To this end, we introduce SupervisorAgent, a lightweight and modular framework for runtime, adaptive supervision that operates without altering the base agent's architecture. Triggered by an LLM-free context filter, SupervisorAgent intervenes at critical junctures to proactively correct errors, guide inefficient behaviors, and purify observations. On the challenging GAIA benchmark, SupervisorAgent reduces the token consumption of the Smolagent framework by an average of 29.68% without compromising its success rate. Extensive experiments across five additional benchmarks (math reasoning, code generation, and question answering) and various SoTA foundation models validate the broad applicability and robustness of our approach.

General Machine Learning · Everything Else

Jonathan Bragg, Mike D'Arcy, Nishant Balepur, Dan Bareket, Bhavana Dalvi Mishra, Sergey Feldman, Dany Haddad, Jena Hwang, Peter Jansen, Varsha Kishore 等

AI agents hold the potential to revolutionize scientific productivity by automating literature reviews, replicating experiments, analyzing data, and even proposing new directions of inquiry; indeed, there are now many such agents, ranging from general-purpose "deep research" systems to specialized science-specific agents, such as AI Scientist and AIGS. Rigorous evaluation of these agents is critical for progress. Yet existing benchmarks fall short on several fronts: they often (1) lack reproducible agent tools necessary for a controlled comparison of core agentic capabilities; (2) do not account for confounding variables such as model cost and tool access; (3) do not provide standardized interfaces for quick agent prototyping and evaluation; (4) fail to provide holistic, product-informed measures of real-world use cases such as science research; and (5) lack comprehensive baseline agents necessary to identify true advances. In response, we define principles and tooling for more rigorously benchmarking agents. Using these, we present AstaBench, a suite that provides a holistic measure of agentic ability to perform scientific research, comprising 2400+ problems spanning the entire scientific discovery process and multiple scientific domains, and including many problems inspired by actual user requests to deployed Asta agents. Our suite comes with the first scientific research environment with production-grade search tools that enable controlled, reproducible evaluation, better accounting for confounders. Alongside, we provide a comprehensive suite of nine science-optimized classes of Asta agents and numerous baselines. Our extensive evaluation of 57 agents across 22 agent classes reveals several interesting findings, most importantly that despite meaningful progress on certain individual aspects, AI remains far from solving the challenge of science research assistance.

General Machine Learning · Everything Else

Pingbang Hu, Mahito Sugiyama

We propose a simple yet novel data augmentation method for general data modalities based on energy-based modeling and principles from information geometry. Unlike most existing learning-based data augmentation methods, which rely on learning latent representations with generative models, our proposed framework enables an intuitive construction of a geometrically aware latent space that represents the structure of the data itself, supporting efficient and explicit encoding and decoding procedures. We then present and discuss how to design latent spaces that will subsequently control the augmentation with the proposed algorithm. Empirical results demonstrate that our data augmentation method achieves competitive performance in downstream tasks compared to other baselines, while offering fine-grained controllability that is lacking in the existing literature.

Deep Learning · Everything Else

Yunfei Xie, Yinsong Ma, Shiyi Lan, Alan Yuille, Junfei Xiao, Chen Wei

Developing reasoning capabilities in multimodal large language models (MLLMs) remains challenging. Motivated by literature suggesting that gameplay promotes transferable reasoning skills, we propose a novel post-training method, Visual Game Learning (ViGaL), where MLLMs develop generalizable reasoning skills through playing arcade-like games. Specifically, we show that training a 7B-parameter MLLM via reinforcement learning (RL) on simple games like Snake significantly enhances the downstream performance on multimodal math benchmarks like MathVista, and on multi-discipline questions like MMMU, without seeing any worked solutions, equations, or diagrams during RL. Remarkably, our model outperforms specialist models post-trained on benchmark-oriented multimodal reasoning data, while preserving the model’s performance on general visual benchmarks, a challenge where specialist models often fall short. Our findings suggest that multimodal reasoning can emerge from gameplay, pointing to a promising strategy of designing surrogate tasks for RL post-training. The code is available at https://yunfeixie233.github.io/ViGaL.

General Machine Learning · Transfer, Multitask and Meta-learning

Dongjun Kim, Seohyeon Cha, Huancheng Chen, Chaining Wang, Haris Vikalo

Real-world deployment of machine learning models requires the ability to continually learn from non-stationary data while preserving prior knowledge and user privacy. Therefore, storing knowledge acquired from past data in a resource- and privacy-friendly manner is a crucial consideration in determining their viability. We introduce Quantized Gradient Projection Memory (QGPM), a systematic framework for continual learning that compresses and preserves the previous gradient subspace. QGPM integrates three key components: (i) distribution-aware, basis-wise quantization to minimize storage overhead, (ii) a Quantization Error-Aware (QEA) gradient projection that selectively relaxes orthogonality to mitigate gradient drift caused by accumulated quantization noise, and (iii) an on-the-fly sparse sketching strategy that improves runtime memory and computational efficiency. Experiments across multiple benchmarks demonstrate that QGPM achieves state-of-the-art performance under fixed memory budgets, highlighting its effectiveness in scalable, privacy-preserving continual learning.

Applications · Genetics, Cell Biology, Health, etc

Daniel Shao, Joel Runevic, Richard Chen, Drew Williamson, Ahrong Kim, Andrew Song, Faisal Mahmood

Multiple Instance Learning (MIL) is the predominant framework for classifying gigapixel whole-slide images in computational pathology. MIL follows a sequence of 1) extracting patch features, 2) applying a linear layer to obtain task-specific patch features, and 3) aggregating the patches into a slide feature for classification. While substantial efforts have been devoted to optimizing patch feature extraction and aggregation, none have yet addressed the second point, the critical layer which transforms general-purpose features into task-specific features. We hypothesize that this layer constitutes an overlooked performance bottleneck and that stronger representations can be achieved with a low-rank transformation tailored to each patch's phenotype, yielding synergistic effects with any of the existing MIL approaches. To this end, we introduce MAMMOTH, a parameter-efficient, multi-head mixture of experts module designed to improve the performance of any MIL model with minimal alterations to the total number of parameters. Across eight MIL methods and 19 different classification tasks, we find that such task-specific transformation has a larger effect on performance than the choice of aggregation method. For instance, when equipped with MAMMOTH, even simple methods such as max or mean pooling attain higher average performance than any method with the standard linear layer. Overall, MAMMOTH improves performance in 130 of the 152 examined configurations, with an average $+3.8\%$ change in performance.

General Machine Learning · Representation Learning

Ziheng Chen, Yue Song, Xiaojun Wu, Nicu Sebe

Recent advances in Symmetric Positive Definite (SPD) matrix learning show that Riemannian metrics are fundamental to effective SPD neural networks. Motivated by this, we revisit the geometry of the Cholesky factors and uncover a simple product structure that enables convenient metric design. Building on this insight, we propose two fast and stable SPD metrics, Power--Cholesky Metric (PCM) and Bures--Wasserstein--Cholesky Metric (BWCM), derived via Cholesky decomposition. Compared with existing SPD metrics, the proposed metrics provide closed-form operators, computational efficiency, and improved numerical stability. We further apply our metrics to construct Riemannian Multinomial Logistic Regression (MLR) classifiers and residual blocks for SPD neural networks. Experiments on SPD deep learning, numerical stability analyses, and tensor interpolation demonstrate the effectiveness, efficiency, and robustness of our metrics. The code is available at https://github.com/GitZH-Chen/PCM_BWCM.

General Machine Learning · Representation Learning

Shuping Zhao, Chen Yulong, Jie Wen, Lunke Fei, Jinrong Cui, Tingting Chai

Multi-view clustering (MVC) adopts complementary information from multiple views to reveal the underlying structure of the data. However, the conventional MVC-based methods remain a crucial challenge on the incomplete multi-view clustering (IMVC) tasks, when some views of the multi-view data are missing. Particularly, current IMVC methods suffer from two main limitations: 1) they focused on recovering the missing data, yet often overlooked the potential inaccuracies in imputed values caused by the absence of true label information; 2) the recovered features were learned from the complete data, neglecting the distributional discrepancy between the complete and incomplete instances. In order to tackle these issues, in this paper, a confident block diagonal structure-aware invariable graph completion-based incomplete multi-view clustering method (CBDS_IMVC) is proposed. Specifically, we first design a confident-aware missing-view inferring strategy, where the confident block diagonal structures (CBDS) are learned to guarantee that recovered instances of all views have the same strict invariable local structure with the constraint of CBDS. Subsequently, we proposed an invariable graph completion strategy to learn the intrinsic structure across all views. Each parts are jointly trained, complementing and promoting each other to achieve the optimum together. Compared to other state-of-the-art methods, the proposed CBDS_IMVC demonstrates superior performance across multiple benchmark datasets.

General Machine Learning · Representation Learning

Jean Ponce, Basile Terver, Martial Hebert, Michael Arbel

The {\em stop gradient} and {\em exponential moving average} iterative procedures are commonly used in non-contrastive approaches to self-supervised learning to avoid representation collapse, with excellent performance in downstream applications in practice. This presentation investigates these procedures from the dual viewpoints of optimization and dynamical systems. We show that, in general, although they {\em do not} optimize the original objective, or {\em any} other smooth function, they {\em do} avoid collapse. Following [Tian et al. 2021], but without any of the extra assumptions used in their proofs, we then show using a dynamical system perspective that, in the linear case, minimizing the original objective function without the use of a stop gradient or exponential moving average {\em always} leads to collapse. Conversely, we characterize explicitly the equilibria of the dynamical systems associated with these two procedures in this linear setting as algebraic varieties in their parameter space, and show that they are, in general, {\em asymptotically stable}. Our theoretical findings are illustrated by empirical experiments with real and synthetic data.

Applications · Chemistry and Drug Discovery

Aniketh Iyengar, Jiaqi Han, Pengwei Sun, Mingjian Jiang, Jianwen Xie, Stefano Ermon

Generating molecular dynamics (MD) trajectories using deep generative models has attracted increasing attention, yet remains inherently challenging due to the limited availability of MD data and the complexities involved in modeling high-dimensional MD distributions. To overcome these challenges, we propose a novel framework that leverages structure pre-training for MD trajectory generation. Specifically, we first train a diffusion-based structure generation model on a large-scale conformer dataset, on top of which we introduce an interpolator module trained on MD trajectory data, designed to enforce temporal consistency among generated structures. Our approach effectively harnesses abundant structural data to mitigate the scarcity of MD trajectory data and effectively decomposes the intricate MD modeling task into two manageable subproblems: structural generation and temporal alignment. We comprehensively evaluate our method on the QM9 and DRUGS small-molecule datasets across unconditional generation, forward simulation, and interpolation tasks, and further extend our framework and analysis to tetrapeptide and protein monomer systems. Experimental results confirm that our approach excels in generating chemically realistic MD trajectories, as evidenced by remarkable improvements of accuracy in geometric, dynamical, and energetic measurements.

General Machine Learning · Representation Learning

Fengrong Li, Delin Chu

ReduNet has emerged as a promising white-box neural architecture grounded in the principle of maximal coding rate reduction, offering interpretability in deep feature learning. However, its practical applicability is hindered by computational complexity and limited ability to exploit class-specific structures, especially in undersampled regimes. In this work, we propose Multi-ReduNet and its variant Multi-ReduNet-LastNorm, which decompose the global learning objective into class-wise subproblems. These extensions preserve the theoretical foundation of ReduNet while improving training efficiency by reducing matrix inversion costs and enhancing feature separability. We provide a concise theoretical justification for the class-wise decomposition and show through experiments on diverse datasets that our models retain interpretability while achieving superior efficiency and discriminative power under limited supervision. Our findings suggest that class-wise extensions of ReduNet broaden its applicability, bridging the gap between interpretability and practical scalability in deep learning.

General Machine Learning · Representation Learning

Guannan Lai, Da-Wei Zhou, Xin Yang, Han-Jia Ye

Class Incremental Learning (CIL) requires models to continuously learn new classes without forgetting previously learned ones, while maintaining stable performance across all possible class sequences. In real-world settings, the order in which classes arrive is diverse and unpredictable, and model performance can vary substantially across different sequences. Yet mainstream evaluation protocols calculate mean and variance from only a small set of randomly sampled sequences. Our theoretical analysis and empirical results demonstrate that this sampling strategy fails to capture the full performance range, resulting in biased mean estimates and a severe underestimation of the true variance in the performance distribution. We therefore contend that a robust CIL evaluation protocol should accurately characterize and estimate the entire performance distribution. To this end, we introduce the concept of extreme sequences and provide theoretical justification for their crucial role in the reliable evaluation of CIL. Moreover, we observe a consistent positive correlation between inter-task similarity and model performance, a relation that can be leveraged to guide the search for extreme sequences. Building on these insights, we propose **EDGE** (Extreme case–based Distribution \& Generalization Evaluation), an evaluation protocol that adaptively identifies and samples extreme class sequences using inter-task similarity, offering a closer approximation of the ground-truth performance distribution. Extensive experiments demonstrate that EDGE effectively captures performance extremes and yields more accurate estimates of distributional boundaries, providing actionable insights for model selection and robustness checking. Our code is available at https://github.com/AIGNLAI/EDGE.

General Machine Learning · Representation Learning

Xiao Zhang, Haodong Jing, YONGQIANG MA, Nanning Zheng

Compositional Zero-Shot Learning (CZSL) investigates compositional generalization capacity to recognize unknown state-object pairs based on learned primitive concepts. Existing CZSL methods typically derive primitives features through a simple composition-prototype mapping, which is suboptimal for a set of individuals that can be divided into distinct semantic subsets. Moreover, the one-to-all cross-modal primitives matching neglects compositional divergence within identical states or objects, limiting fine-grained image-composition alignment. In this study, we propose EVA, a Mixture-of-Experts Framework for Semantic Variant Alignment. Specifically, we introduce domain-expert adaption, leveraging multiple experts to achieve token-aware learning and model high-quality primitive representations. To enable accurate compositional generalization, we further present semantic variant alignment to select semantically relevant representation for image-primitives matching. Our method significantly outperforms other state-of-the-art CZSL methods on three popular benchmarks in both closed- and open-world settings, demonstrating the efficacy of the proposed insight.