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Recently, machine learning, particularly message-passing graph neural networks (MPNNs), has gained traction in enhancing exact optimization algorithms. For example, MPNNs speed up solving mixed-integer optimization problems by imitating…

Machine Learning · Computer Science 2023-10-17 Chendi Qian , Didier Chételat , Christopher Morris

Federated learning (FL) has emerged as a key paradigm for collaborative model training across multiple clients without sharing raw data, enabling privacy-preserving applications in areas such as radiology and pathology. However, works on…

Machine Learning · Computer Science 2025-10-31 Furkan Pala , Islem Rekik

The facility location problem (FLP) is a classical combinatorial optimization challenge aimed at strategically laying out facilities to maximize their accessibility. In this paper, we propose a reinforcement learning method tailored to…

Machine Learning · Computer Science 2024-09-09 Hongyuan Su , Yu Zheng , Jingtao Ding , Depeng Jin , Yong Li

Hypergraph, an expressive structure with flexibility to model the higher-order correlations among entities, has recently attracted increasing attention from various research domains. Despite the success of Graph Neural Networks (GNNs) for…

Machine Learning · Computer Science 2021-05-04 Jing Huang , Jie Yang

Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MPNNs face challenges when modeling non-local interactions in…

Machine Learning · Statistics 2024-01-31 Ilyes Batatia , Lars L. Schaaf , Huajie Chen , Gábor Csányi , Christoph Ortner , Felix A. Faber

Recently, message-passing graph neural networks (MPNNs) have shown potential for solving combinatorial and continuous optimization problems due to their ability to capture variable-constraint interactions. While existing approaches leverage…

Artificial Intelligence · Computer Science 2025-02-05 Chendi Qian , Christopher Morris

This paper proposes fractional order graph neural networks (FGNNs), optimized by the approximation strategy to address the challenges of local optimum of classic and fractional graph neural networks which are specialised at aggregating…

Machine Learning · Computer Science 2021-07-07 Zijian Liu , Chunbo Luo , Shuai Li , Peng Ren , Geyong Min

Graph Neural Networks (GNNs) have received considerable attention on graph-structured data learning for a wide variety of tasks. The well-designed propagation mechanism which has been demonstrated effective is the most fundamental part of…

Machine Learning · Computer Science 2021-01-29 Meiqi Zhu , Xiao Wang , Chuan Shi , Houye Ji , Peng Cui

The facility location problems (FLPs) are a typical class of NP-hard combinatorial optimization problems, which are widely seen in the supply chain and logistics. Many mathematical and heuristic algorithms have been developed for optimizing…

Machine Learning · Computer Science 2022-10-28 Shiqing Liu , Xueming Yan , Yaochu Jin

Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable…

Machine Learning · Computer Science 2026-05-04 Arindam Chowdhury , Massimiliano Lupo Pasini

Learning to optimize is a rapidly growing area that aims to solve optimization problems or improve existing optimization algorithms using machine learning (ML). In particular, the graph neural network (GNN) is considered a suitable ML model…

Machine Learning · Computer Science 2023-05-29 Ziang Chen , Jialin Liu , Xinshang Wang , Jianfeng Lu , Wotao Yin

The lack of mathematical tractability of Deep Neural Networks (DNNs) has hindered progress towards having a unified convergence analysis of training algorithms, in the general setting. We propose a unified optimization framework for…

Machine Learning · Computer Science 2018-05-24 Hadi Ghauch , Hossein Shokri-Ghadikolaei , Carlo Fischione , Mikael Skoglund

Graph Convolutional Neural Networks (GCNNs) are generalizations of CNNs to graph-structured data, in which convolution is guided by the graph topology. In many cases where graphs are unavailable, existing methods manually construct graphs…

Machine Learning · Computer Science 2019-09-17 Xiang Gao , Wei Hu , Zongming Guo

Graph neural networks (GNNs) have been widely used to predict properties and heuristics of mixed-integer linear programs (MILPs) and hence accelerate MILP solvers. This paper investigates the capacity of GNNs to represent strong branching…

Machine Learning · Computer Science 2025-01-09 Ziang Chen , Jialin Liu , Xiaohan Chen , Xinshang Wang , Wotao Yin

Feed-forward, fully-connected Artificial Neural Networks (ANNs) or the so-called Multi-Layer Perceptrons (MLPs) are well-known universal approximators. However, their learning performance varies significantly depending on the function or…

Computer Vision and Pattern Recognition · Computer Science 2019-10-21 Serkan Kiranyaz , Turker Ince , Alexandros Iosifidis , Moncef Gabbouj

Graph neural network (GNN) and label propagation algorithm (LPA) are both message passing algorithms, which have achieved superior performance in semi-supervised classification. GNN performs feature propagation by a neural network to make…

Machine Learning · Computer Science 2021-05-12 Yunsheng Shi , Zhengjie Huang , Shikun Feng , Hui Zhong , Wenjin Wang , Yu Sun

Graph Neural Networks (GNN) have recently gained popularity in the forecasting domain due to their ability to model complex spatial and temporal patterns in tasks such as traffic forecasting and region-based demand forecasting. Most of…

Machine Learning · Computer Science 2023-12-08 Abishek Sriramulu , Nicolas Fourrier , Christoph Bergmeir

Graph neural networks (GNNs) are popular to use for classifying structured data in the context of machine learning. But surprisingly, they are rarely applied to regression problems. In this work, we adopt GNN for a classic but challenging…

Machine Learning · Computer Science 2021-02-16 Wenzhong Yan , Di Jin , Zhidi Lin , Feng Yin

Message passing neural networks (MPNNs) operate on graphs by exchanging information between neigbouring nodes. MPNNs have been successfully applied to various node-, edge-, and graph-level tasks in areas like molecular science, computer…

Machine Learning · Computer Science 2025-11-05 Lisi Qarkaxhija , Anatol E. Wegner , Ingo Scholtes

In machine learning for fluid mechanics, fully-connected neural network (FNN) only uses the local features for modelling, while the convolutional neural network (CNN) cannot be applied to data on structured/unstructured mesh. In order to…

Fluid Dynamics · Physics 2021-01-14 Mengfei Xu , Shufang Song , Xuxiang Sun , Weiwei Zhang
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