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Machine learning (ML) methods have gained increasing popularity in exploring and developing new materials. More specifically, graph neural network (GNN) has been applied in predicting material properties. In this work, we develop a novel…

Computational Physics · Physics 2020-08-18 Steph-Yves Louis , Yong Zhao , Alireza Nasiri , Xiran Wong , Yuqi Song , Fei Liu , Jianjun Hu

Graph Neural Networks (graph NNs) are a promising deep learning approach for analyzing graph-structured data. However, it is known that they do not improve (or sometimes worsen) their predictive performance as we pile up many layers and add…

Machine Learning · Computer Science 2021-01-07 Kenta Oono , Taiji Suzuki

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

Machine Learning · Computer Science 2019-06-07 Darwin Saire Pilco , Adín Ramírez Rivera

Attention-based graph neural networks (GNNs), such as graph attention networks (GATs), have become popular neural architectures for processing graph-structured data and learning node embeddings. Despite their empirical success, these models…

Machine Learning · Statistics 2023-06-07 Dexiong Chen , Paolo Pellizzoni , Karsten Borgwardt

Physics-informed graph neural networks (PIGNNs) have emerged as fast AC power-flow solvers that can replace the classic NewtonRaphson (NR) solvers, especially when thousands of scenarios must be evaluated. However, current PIGNNs still need…

Transformers, renowned for their self-attention mechanism, have achieved state-of-the-art performance across various tasks in natural language processing, computer vision, time-series modeling, etc. However, one of the challenges with deep…

Machine Learning · Computer Science 2024-11-04 Jeongwhan Choi , Hyowon Wi , Jayoung Kim , Yehjin Shin , Kookjin Lee , Nathaniel Trask , Noseong Park

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

This paper addresses the challenging problem of retrieval and matching of graph structured objects, and makes two key contributions. First, we demonstrate how Graph Neural Networks (GNN), which have emerged as an effective model for various…

Machine Learning · Computer Science 2019-05-14 Yujia Li , Chenjie Gu , Thomas Dullien , Oriol Vinyals , Pushmeet Kohli

Managing microservice architectures in distributed systems is complex and resource intensive due to the high frequency and dynamic nature of inter service interactions. Accurate prediction of these future interactions can enhance adaptive…

Machine Learning · Computer Science 2025-01-28 Ghazal Khodabandeh , Alireza Ezaz , Majid Babaei , Naser Ezzati-Jivan

The last decades have seen a growth in the number of cyber-attacks with severe economic and privacy damages, which reveals the need for network intrusion detection approaches to assist in preventing cyber-attacks and reducing their risks.…

Cryptography and Security · Computer Science 2023-10-11 Hamdi Friji , Alexis Olivereau , Mireille Sarkiss

Graph Neural Networks (GNNs) are the first choice for learning algorithms on graph data. GNNs promise to integrate (i) node features as well as (ii) edge information in an end-to-end learning algorithm. How does this promise work out…

Machine Learning · Computer Science 2021-03-12 Lukas Faber , Yifan Lu , Roger Wattenhofer

The spread of machine learning techniques coupled with the availability of high-quality experimental and numerical data has significantly advanced numerous applications in fluid mechanics. Notable among these are the development of data…

Pre-training on graph neural networks (GNNs) aims to learn transferable knowledge for downstream tasks with unlabeled data, and it has recently become an active research area. The success of graph pre-training models is often attributed to…

Machine Learning · Computer Science 2023-11-22 Jiarong Xu , Renhong Huang , Xin Jiang , Yuxuan Cao , Carl Yang , Chunping Wang , Yang Yang

Graph neural networks (GNNs) have brought revolutionary advancements to the field of link prediction (LP), providing powerful tools for mining potential relationships in graphs. However, existing methods face challenges when dealing with…

Machine Learning · Computer Science 2025-12-30 Huashen Lu , Wensheng Gan , Guoting Chen , Zhichao Huang , Philip S. Yu

Graph neural networks (GNNs) have achieved tremendous success on multiple graph-based learning tasks by fusing network structure and node features. Modern GNN models are built upon iterative aggregation of neighbor's/proximity features by…

Machine Learning · Computer Science 2021-06-15 Susheel Suresh , Vinith Budde , Jennifer Neville , Pan Li , Jianzhu Ma

Graph neural networks (GNNs) have been widely used for representation learning on graph data. However, there is limited understanding on how much performance GNNs actually gain from graph data. This paper introduces a context-surrounding…

Machine Learning · Computer Science 2022-06-28 Yifan Hou , Jian Zhang , James Cheng , Kaili Ma , Richard T. B. Ma , Hongzhi Chen , Ming-Chang Yang

Graph neural networks (GNNs) have achieved great success in many scenarios with graph-structured data. However, in many real applications, there are three issues when applying GNNs: graphs are unknown, nodes have noisy features, and graphs…

Machine Learning · Computer Science 2022-10-11 Yixiang Shan , Jielong Yang , Xing Liu , Yixing Gao , Hechang Chen , Shuzhi Sam Ge

Network data can be conveniently modeled as a graph signal, where data values are assigned to the nodes of a graph describing the underlying network topology. Successful learning from network data requires methods that effectively exploit…

Signal Processing · Electrical Eng. & Systems 2020-10-22 Samuel Pfrommer , Fernando Gama , Alejandro Ribeiro

With the rapid growth of interconnected devices, accurately detecting malicious activities in network traffic has become increasingly challenging. Most existing deep learning-based intrusion detection systems treat network flows as…

Cryptography and Security · Computer Science 2026-03-25 Devashish Chaudhary , Sutharshan Rajasegarar , Shiva Raj Pokhrel

This work introduces a novel graph neural networks (GNNs)-based method to predict stream water temperature and reduce model bias across locations of different income and education levels. Traditional physics-based models often have limited…

Machine Learning · Computer Science 2024-12-24 Erhu He , Declan Kutscher , Yiqun Xie , Jacob Zwart , Zhe Jiang , Huaxiu Yao , Xiaowei Jia