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Deep graph neural networks (GNNs) have achieved excellent results on various tasks on increasingly large graph datasets with millions of nodes and edges. However, memory complexity has become a major obstacle when training deep GNNs for…

Machine Learning · Computer Science 2022-04-12 Guohao Li , Matthias Müller , Bernard Ghanem , Vladlen Koltun

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

Machine Learning · Computer Science 2022-03-03 Tuan Le , Frank Noé , Djork-Arné Clevert

Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher-order…

Chemical Physics · Physics 2023-12-22 Junwu Chen , Philippe Schwaller

Graph neural networks (GNNs) have gained significant interest for applications such as citation network analysis and drug discovery due to their ability to apply machine learning techniques on graph-structured data. GNNs typically employ a…

Hardware Architecture · Computer Science 2026-05-28 Siddhartha Raman Sundara Raman , Lizy John , Jaydeep P. Kulkarni

The success of motion prediction for autonomous driving relies on integration of information from the HD maps. As maps are naturally graph-structured, investigation on graph neural networks (GNNs) for encoding HD maps is burgeoning in…

Artificial Intelligence · Computer Science 2022-09-07 Fang Da , Yu Zhang

As large-scale graphs become more widespread, more and more computational challenges with extracting, processing, and interpreting large graph data are being exposed. It is therefore natural to search for ways to summarize these expansive…

Machine Learning · Computer Science 2024-01-05 Nasrin Shabani , Jia Wu , Amin Beheshti , Quan Z. Sheng , Jin Foo , Venus Haghighi , Ambreen Hanif , Maryam Shahabikargar

Graph neural networks (GNNs) have gained traction in high-energy physics (HEP) for their potential to improve accuracy and scalability. However, their resource-intensive nature and complex operations have motivated the development of…

Instrumentation and Detectors · Physics 2023-04-12 Daniel Murnane , Savannah Thais , Ameya Thete

Graph-based semi-supervised node classification has been shown to become a state-of-the-art approach in many applications with high research value and significance. Most existing methods are only based on the original intrinsic or…

Machine Learning · Computer Science 2023-06-08 Jianpeng Liao , Jun Yan , Qian Tao

Graph neural networks (GNNs) are widely used in domains like social networks and biological systems. However, the locality assumption of GNNs, which limits information exchange to neighboring nodes, hampers their ability to capture…

Machine Learning · Computer Science 2023-07-04 Tingting Dan , Jiaqi Ding , Ziquan Wei , Shahar Z Kovalsky , Minjeong Kim , Won Hwa Kim , Guorong Wu

Real-time and precise traffic flow prediction is vital for the efficiency of intelligent transportation systems. Traditional methods often employ graph neural networks (GNNs) with predefined graphs to describe spatial correlations among…

Machine Learning · Computer Science 2024-06-18 Ben-Ao Dai , Bao-Lin Ye , Lingxi Li

Majority of the existing graph neural networks (GNN) learn node embeddings that encode their local neighborhoods but not their positions. Consequently, two nodes that are vastly distant but located in similar local neighborhoods map to…

Social and Information Networks · Computer Science 2021-08-23 Sunil Nishad , Shubhangi Agarwal , Arnab Bhattacharya , Sayan Ranu

Graphs are used widely to model complex systems, and detecting anomalies in a graph is an important task in the analysis of complex systems. Graph anomalies are patterns in a graph that do not conform to normal patterns expected of the…

Machine Learning · Computer Science 2022-10-05 Hwan Kim , Byung Suk Lee , Won-Yong Shin , Sungsu Lim

Graph Neural Networks (GNNs) have established themselves as a key component in addressing diverse graph-based tasks. Despite their notable successes, GNNs remain susceptible to input perturbations in the form of adversarial attacks. This…

Machine Learning · Computer Science 2024-09-13 Moshe Eliasof , Davide Murari , Ferdia Sherry , Carola-Bibiane Schönlieb

With the rise of IoT-based botnet attacks, researchers have explored various learning models for detection, including traditional machine learning, deep learning, and hybrid approaches. A key advancement involves deploying attention…

Machine Learning · Computer Science 2025-05-26 Hassan Wasswa , Hussein Abbass , Timothy Lynar

Graph neural networks (GNN) represent an emerging line of deep learning models that operate on graph structures. It is becoming more and more popular due to its high accuracy achieved in many graph-related tasks. However, GNN is not as well…

Hardware Architecture · Computer Science 2021-12-28 Zhihui Zhang , Jingwen Leng , Lingxiao Ma , Youshan Miao , Chao Li , Minyi Guo

Graph Neural Networks (GNNs) have deeply modified the landscape of numerical simulations by demonstrating strong capabilities in approximating solutions of physical systems. However, their ability to extrapolate beyond their training domain…

Machine Learning · Computer Science 2025-08-27 Paul Garnier , Jonathan Viquerat , Elie Hachem

Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements…

Machine Learning · Computer Science 2021-10-14 Dhananjay Bhaskar , Jackson D. Grady , Michael A. Perlmutter , Smita Krishnaswamy

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) are a powerful representational tool for solving problems on graph-structured inputs. In almost all cases so far, however, they have been applied to directly recovering a final solution from raw inputs, without…

Machine Learning · Statistics 2020-01-16 Petar Veličković , Rex Ying , Matilde Padovano , Raia Hadsell , Charles Blundell

Graph Attention Networks (GATs) are one of the most popular GNN architectures and are considered as the state-of-the-art architecture for representation learning with graphs. In GAT, every node attends to its neighbors given its own…

Machine Learning · Computer Science 2022-02-01 Shaked Brody , Uri Alon , Eran Yahav
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