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Neural Combinatorial Optimization aims to learn to solve a class of combinatorial problems through data-driven methods and notably through employing neural networks by learning the underlying distribution of problem instances. While, so far…

机器学习 · 计算机科学 2025-08-05 Daniela Thyssens , Tim Dernedde , Wilson Sentanoe , Lars Schmidt-Thieme

We develop graph-based methods for semi-supervised learning based on label propagation on a data similarity graph. When data is abundant or arrive in a stream, the problems of computation and data storage arise for any graph-based method.…

机器学习 · 计算机科学 2026-05-06 Michal Valko

Traditional maximum entropy and sparsity-based algorithms for analytic continuation often suffer from the ill-posed kernel matrix or demand tremendous computation time for parameter tuning. Here we propose a neural network method by convex…

机器学习 · 计算机科学 2022-02-07 Dongchen Huang , Yi-feng Yang

Sampling methods (e.g., node-wise, layer-wise, or subgraph) has become an indispensable strategy to speed up training large-scale Graph Neural Networks (GNNs). However, existing sampling methods are mostly based on the graph structural…

机器学习 · 计算机科学 2021-09-07 Weilin Cong , Rana Forsati , Mahmut Kandemir , Mehrdad Mahdavi

Unsupervised/self-supervised pre-training methods for graph representation learning have recently attracted increasing research interests, and they are shown to be able to generalize to various downstream applications. Yet, the adversarial…

机器学习 · 计算机科学 2021-05-31 Jiarong Xu , Yang Yang , Junru Chen , Chunping Wang , Xin Jiang , Jiangang Lu , Yizhou Sun

Recently, researches related to unsupervised disentanglement learning with deep generative models have gained substantial popularity. However, without introducing supervision, there is no guarantee that the factors of interest can be…

机器学习 · 计算机科学 2020-03-13 Junxiang Chen , Kayhan Batmanghelich

Despite the advances in the representational capacity of approximate distributions for variational inference, the optimization process can still limit the density that is ultimately learned. We demonstrate the drawbacks of biasing the true…

机器学习 · 计算机科学 2018-10-29 Chin-Wei Huang , Shawn Tan , Alexandre Lacoste , Aaron Courville

In this paper, we present the Monte-Carlo Compressive Optimization algorithm, a new method to solve a combinatorial optimization problem that is assumed compressible. The method relies on random queries to the objective function in order to…

最优化与控制 · 数学 2025-10-30 Baptiste Chevalier , Shimpei Yamaguchi , Wojciech Roga , Masahiro Takeoka

Quantum annealing (QA) has attracted research interest as a sampler and combinatorial optimization problem (COP) solver. A recently proposed sampling-based solver for QA significantly reduces the required number of qubits, being capable of…

量子物理 · 物理学 2025-07-31 Ryo Hagiwara , Shunta Arai , Satoshi Takabe

Reinforcement learning has emerged as a paradigm for post-training large language models, boosting their reasoning capabilities. Such approaches compute an advantage value for each sample, reflecting better or worse performance than…

Combinatorial optimization (CO) problems arise across a broad spectrum of domains, including medicine, logistics, and manufacturing. While exact solutions are often computationally infeasible, many practical applications require…

机器学习 · 计算机科学 2025-05-27 Arman Mielke , Uwe Bauknecht , Thilo Strauss , Mathias Niepert

Graphs are a commonly used construct for representing relationships between elements in complex high dimensional datasets. Many real-world phenomenon are dynamic in nature, meaning that any graph used to represent them is inherently…

社会与信息网络 · 计算机科学 2018-11-21 Stephen Bonner , John Brennan , Ibad Kureshi , Georgios Theodoropoulos , Andrew Stephen McGough , Boguslaw Obara

A key challenge in deriving unified neural solvers for combinatorial optimization (CO) is efficient generalization of models between a given set of tasks to new tasks not used during the initial training process. To address it, we first…

机器学习 · 计算机科学 2026-03-04 Semih Cantürk , Thomas Sabourin , Frederik Wenkel , Michael Perlmutter , Guy Wolf

Graph Neural Networks (GNNs) have greatly advanced the semi-supervised node classification task on graphs. The majority of existing GNNs are trained in an end-to-end manner that can be viewed as tackling a bi-level optimization problem.…

机器学习 · 计算机科学 2023-07-20 Haoyu Han , Xiaorui Liu , Haitao Mao , MohamadAli Torkamani , Feng Shi , Victor Lee , Jiliang Tang

Leveraging the extraordinary phenomena of quantum superposition and quantum correlation, quantum computing offers unprecedented potential for addressing challenges beyond the reach of classical computers. This paper tackles two pivotal…

量子物理 · 物理学 2023-12-14 Ming-Hao Wang , Hua Lu

Sampling complex free energy surfaces is one of the main challenges of modern atomistic simulation methods. The presence of kinetic bottlenecks in such surfaces often renders a direct approach useless. A popular strategy is to identify a…

计算物理 · 物理学 2019-09-25 Luigi Bonati , Yue-Yu Zhang , Michele Parrinello

Existing time series tokenization methods predominantly encode a constant number of samples into individual tokens. This inflexible approach can generate excessive tokens for even simple patterns like extended constant values, resulting in…

机器学习 · 计算机科学 2026-01-29 Leon Götz , Marcel Kollovieh , Stephan Günnemann , Leo Schwinn

Many problems in Reinforcement Learning (RL) seek an optimal policy with large discrete multidimensional yet unordered action spaces; these include problems in randomized allocation of resources such as placements of multiple security…

机器学习 · 计算机科学 2023-11-28 Changyu Chen , Ramesha Karunasena , Thanh Hong Nguyen , Arunesh Sinha , Pradeep Varakantham

We present a novel neural architecture to solve graph optimization problems where the solution consists of arbitrary node labels, allowing us to solve hard problems like graph coloring. We train our model using reinforcement learning,…

机器学习 · 计算机科学 2022-05-11 Lukas Gianinazzi , Maximilian Fries , Nikoli Dryden , Tal Ben-Nun , Maciej Besta , Torsten Hoefler

Autoregressive models (ARMs) have become the workhorse for sequence generation tasks, since many problems can be modeled as next-token prediction. While there appears to be a natural ordering for text (i.e., left-to-right), for many data…

机器学习 · 计算机科学 2025-07-15 Zhe Wang , Jiaxin Shi , Nicolas Heess , Arthur Gretton , Michalis K. Titsias