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There has been a recent surge in transformer-based architectures for learning on graphs, mainly motivated by attention as an effective learning mechanism and the desire to supersede handcrafted operators characteristic of message passing…

Machine Learning · Computer Science 2025-06-10 David Buterez , Jon Paul Janet , Dino Oglic , Pietro Lio

Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics systems, learning molecular fingerprints, predicting protein interface, and classifying diseases demand a model…

Machine Learning · Computer Science 2021-10-07 Jie Zhou , Ganqu Cui , Shengding Hu , Zhengyan Zhang , Cheng Yang , Zhiyuan Liu , Lifeng Wang , Changcheng Li , Maosong Sun

Node classification in graphs aims to predict the categories of unlabeled nodes by utilizing a small set of labeled nodes. However, weighted graphs often contain noisy edges and anomalous edge weights, which can distort fine-grained…

Machine Learning · Computer Science 2025-04-01 Tingting Wang , Jiaxin Su , Haobing Liu , Ruobing Jiang

Predicting relaxed atomic structures of chemically complex materials remains a major computational challenge, particularly for high-entropy systems where traditional first-principles methods become prohibitively expensive. We introduce the…

Disordered Systems and Neural Networks · Physics 2025-12-09 Neethu Mohan Mangalassery , Abhishek Kumar Singh

Graph Neural Networks (GNN) have been extensively used to extract meaningful representations from graph structured data and to perform predictive tasks such as node classification and link prediction. In recent years, there has been a lot…

Image and Video Processing · Electrical Eng. & Systems 2020-07-10 Arijit Sehanobish , Neal G. Ravindra , David van Dijk

Graph Neural Networks (GNNs) are deep learning methods which provide the current state of the art performance in node classification tasks. GNNs often assume homophily -- neighboring nodes having similar features and labels--, and therefore…

Machine Learning · Computer Science 2021-10-26 Liheng Ma , Reihaneh Rabbany , Adriana Romero-Soriano

Predicting disease states from functional brain connectivity is critical for the early diagnosis of severe neurodegenerative diseases such as Alzheimer's Disease and Parkinson's Disease. Existing studies commonly employ Graph Neural…

Machine Learning · Computer Science 2025-04-22 David Yang , Mostafa Abdelmegeed , John Modl , Minjeong Kim

Graph Neural Networks (GNNs) have proved to be an effective representation learning framework for graph-structured data, and have achieved state-of-the-art performance on many practical predictive tasks, such as node classification, link…

Machine Learning · Computer Science 2021-04-13 Yang Ye , Shihao Ji

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

While the expressive power and computational capabilities of graph neural networks (GNNs) have been theoretically studied, their optimization and learning dynamics, in general, remain largely unexplored. Our study undertakes the Graph…

Machine Learning · Computer Science 2023-10-26 Nimrah Mustafa , Aleksandar Bojchevski , Rebekka Burkholz

Federated training methods have gained popularity for graph learning with applications including friendship graphs of social media sites and customer-merchant interaction graphs of huge online marketplaces. However, privacy regulations…

Machine Learning · Computer Science 2024-12-23 Siddharth Ambekar , Yuhang Yao , Ryan Li , Carlee Joe-Wong

Heterogeneous graphs have multiple node and edge types and are semantically richer than homogeneous graphs. To learn such complex semantics, many graph neural network approaches for heterogeneous graphs use metapaths to capture multi-hop…

Machine Learning · Computer Science 2022-07-26 See Hian Lee , Feng Ji , Wee Peng Tay

Networks and network processes have emerged as powerful tools for modeling social interactions, disease propagation, and a variety of additional dynamics driven by relational structures. Recently, neural networks have been generalized to…

Signal Processing · Electrical Eng. & Systems 2019-12-06 T. Mitchell Roddenberry , Santiago Segarra

Graph neural networks (GNNs) aim to learn well-trained representations in a lower-dimension space for downstream tasks while preserving the topological structures. In recent years, attention mechanism, which is brilliant in the fields of…

Social and Information Networks · Computer Science 2026-05-12 Chengcheng Sun , Chenhao Li , Xiang Lin , Tianji Zheng , Fanrong Meng , Xiaobin Rui , Zhixiao Wang

Graph Neural Networks (GNNs) for prediction tasks like node classification or edge prediction have received increasing attention in recent machine learning from graphically structured data. However, a large quantity of labeled graphs is…

Machine Learning · Computer Science 2021-11-22 Yuexin Wu , Yichong Xu , Aarti Singh , Yiming Yang , Artur Dubrawski

We present an attention-based spatial graph convolution (AGC) for graph neural networks (GNNs). Existing AGCs focus on only using node-wise features and utilizing one type of attention function when calculating attention weights. Instead,…

Computer Vision and Pattern Recognition · Computer Science 2023-03-06 Yang Li , Yuichi Tanaka

Deep learning offers a promising avenue for automating many recognition tasks in fields such as medicine and forensics. However, the black-box nature of these models hinders their adoption in high-stakes applications where trust and…

Computer Vision and Pattern Recognition · Computer Science 2025-09-10 Barkin Buyukcakir , Rocharles Cavalcante Fontenele , Reinhilde Jacobs , Jannick De Tobel , Patrick Thevissen , Dirk Vandermeulen , Peter Claes

Learning-based methods have become increasingly popular for solving vehicle routing problems due to their near-optimal performance and fast inference speed. Among them, the combination of deep reinforcement learning and graph representation…

Machine Learning · Computer Science 2024-05-22 Zhenwei Wang , Ruibin Bai , Fazlullah Khan , Ender Ozcan , Tiehua Zhang

We propose an extension of the Contextual Graph Markov Model, a deep and probabilistic machine learning model for graphs, to model the distribution of edge features. Our approach is architectural, as we introduce an additional Bayesian…

Machine Learning · Computer Science 2023-08-21 Daniele Atzeni , Federico Errica , Davide Bacciu , Alessio Micheli

This paper presents a contextualized graph attention network that combines edge features and multiple sub-graphs for improving relation extraction. A novel method is proposed to use multiple sub-graphs to learn rich node representations in…

Computation and Language · Computer Science 2020-04-23 Angrosh Mandya , Danushka Bollegala , Frans Coenen