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Graph neural network universal interatomic potentials (GNN-UIPs) have demonstrated remarkable generalization and transfer capabilities in material discovery and property prediction. These models can accelerate molecular dynamics (MD)…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-07-25 Yuanchang Zhou , Siyu Hu , Chen Wang , Lin-Wang Wang , Guangming Tan , Weile Jia

In recent years, Graph Neural Networks (GNNs) appear to be state-of-the-art algorithms for analyzing non-euclidean graph data. By applying deep-learning to extract high-level representations from graph structures, GNNs achieve extraordinary…

Artificial Intelligence · Computer Science 2021-06-28 Zhe Zhou , Bizhao Shi , Zhe Zhang , Yijin Guan , Guangyu Sun , Guojie Luo

Autonomous AI agents on embedded platforms require real-time, risk-aware scheduling under resource and thermal constraints. Classical heuristics struggle with workload irregularity, tabular regressors discard structural information, and…

Machine Learning · Computer Science 2026-01-22 Mohammad Pivezhandi , Mahdi Banisharif , Saeed Bakhshan , Abusayeed Saifullah , Ali Jannesari

Network modeling is a key enabler to achieve efficient network operation in future self-driving Software-Defined Networks. However, we still lack functional network models able to produce accurate predictions of Key Performance Indicators…

Networking and Internet Architecture · Computer Science 2021-06-15 Krzysztof Rusek , José Suárez-Varela , Paul Almasan , Pere Barlet-Ros , Albert Cabellos-Aparicio

The prediction of configurational disorder properties, such as configurational entropy and order-disorder phase transition temperature, of compound materials relies on efficient and accurate evaluations of configurational energies. Previous…

Materials Science · Physics 2024-01-31 Zhenyao Fang , Qimin Yan

Geometric deep learning (GDL) models have demonstrated a great potential for the analysis of non-Euclidian data. They are developed to incorporate the geometric and topological information of non-Euclidian data into the end-to-end deep…

Machine Learning · Computer Science 2023-06-26 Cong Shen , Xiang Liu , Jiawei Luo , Kelin Xia

Communication is a key bottleneck for distributed graph neural network (GNN) training. This paper proposes GNNPipe, a new approach that scales the distributed full-graph deep GNN training. Being the first to use layer-level model…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-09-26 Jingji Chen , Zhuoming Chen , Xuehai Qian

Important advances have been made using convolutional neural network (CNN) approaches to solve complicated problems in areas that rely on grid structured data such as image processing and object classification. Recently, research on graph…

Machine Learning · Statistics 2018-08-24 Matthew Baron

Graph neural networks (GNNs) have attracted much attention due to their ability to leverage the intrinsic geometries of the underlying data. Although many different types of GNN models have been developed, with many benchmarking procedures…

Thermal analysis is increasingly critical in modern integrated circuits, where non-uniform power dissipation and high transistor densities can cause rapid temperature spikes and reliability concerns. Traditional methods, such as FEM-based…

Machine Learning · Computer Science 2026-05-05 Soumyadeep Chandra , Sayeed Shafayet Chowdhury , Kaushik Roy

The successful integration of machine learning models into decision support tools for grid operation hinges on effectively capturing the topological changes in daily operations. Frequent grid reconfigurations and N-k security analyses have…

Systems and Control · Electrical Eng. & Systems 2025-03-05 Agnes M. Nakiganda , Spyros Chatzivasileiadis

Accurately predicting adsorption properties in nanoporous materials using Deep Learning models remains a challenging task. This challenge becomes even more pronounced when attempting to generalize to structures that were not part of the…

Traffic flow forecasting is a critical spatio-temporal data mining task with wide-ranging applications in intelligent route planning and dynamic traffic management. Recent advancements in deep learning, particularly through Graph Neural…

Machine Learning · Computer Science 2025-05-14 Weiyang Kong , Kaiqi Wu , Sen Zhang , Yubao Liu

An increasing number of machine learning tasks require dealing with large graph datasets, which capture rich and complex relationship among potentially billions of elements. Graph Neural Network (GNN) becomes an effective way to address the…

Distributed, Parallel, and Cluster Computing · Computer Science 2019-02-26 Rong Zhu , Kun Zhao , Hongxia Yang , Wei Lin , Chang Zhou , Baole Ai , Yong Li , Jingren Zhou

In this work, we propose a graph-adaptive pruning (GAP) method for efficient inference of convolutional neural networks (CNNs). In this method, the network is viewed as a computational graph, in which the vertices denote the computation…

Computer Vision and Pattern Recognition · Computer Science 2018-11-22 Mengdi Wang , Qing Zhang , Jun Yang , Xiaoyuan Cui , Wei Lin

Graph neural network (GNN) has gained increasing popularity in recent years owing to its capability and flexibility in modeling complex graph structure data. Among all graph learning methods, hypergraph learning is a technique for exploring…

Machine Learning · Computer Science 2024-12-31 Tiehua Zhang , Yuze Liu , Zhishu Shen , Xingjun Ma , Peng Qi , Zhijun Ding , Jiong Jin

Graph Neural Networks (GNN) exhibit superior performance in graph representation learning, but their inference cost can be high, due to an aggregation operation that can require a memory fetch for a very large number of nodes. This…

Machine Learning · Computer Science 2025-03-18 Yaochen Hu , Mai Zeng , Ge Zhang , Pavel Rumiantsev , Liheng Ma , Yingxue Zhang , Mark Coates

Deep Graph Networks (DGNs) currently dominate the research landscape of learning from graphs, due to their efficiency and ability to implement an adaptive message-passing scheme between the nodes. However, DGNs are typically limited in…

Machine Learning · Computer Science 2023-02-09 Alessio Gravina , Davide Bacciu , Claudio Gallicchio

Graph similarity computation aims to predict a similarity score between one pair of graphs to facilitate downstream applications, such as finding the most similar chemical compounds similar to a query compound or Fewshot 3D Action…

Machine Learning · Computer Science 2021-01-06 Haoyan Xu , Ziheng Duan , Jie Feng , Runjian Chen , Qianru Zhang , Zhongbin Xu , Yueyang Wang

Deep neural networks (DNNs) have achieved great success in the area of computer vision. The disparity estimation problem tends to be addressed by DNNs which achieve much better prediction accuracy than traditional hand-crafted feature-based…

Computer Vision and Pattern Recognition · Computer Science 2021-10-07 Qiang Wang , Shaohuai Shi , Shizhen Zheng , Kaiyong Zhao , Xiaowen Chu