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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…

计算物理 · 物理学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 统计学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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.…

密码学与安全 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

信号处理 · 电气工程与系统科学 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…

密码学与安全 · 计算机科学 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…

机器学习 · 计算机科学 2024-12-24 Erhu He , Declan Kutscher , Yiqun Xie , Jacob Zwart , Zhe Jiang , Huaxiu Yao , Xiaowei Jia