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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 (GNN) have recently gained popularity in the forecasting domain due to their ability to model complex spatial and temporal patterns in tasks such as traffic forecasting and region-based demand forecasting. Most of…

Machine Learning · Computer Science 2023-12-08 Abishek Sriramulu , Nicolas Fourrier , Christoph Bergmeir

Logistics optimization nowadays is becoming one of the hottest areas in the AI community. In the past year, significant advancements in the domain were achieved by representing the problem in a form of graph. Another promising area of…

Machine Learning · Computer Science 2022-05-26 Zangir Iklassov , Dmitrii Medvedev

Lottery Ticket Hypothesis (LTH) raises keen attention to identifying sparse trainable subnetworks, or winning tickets, which can be trained in isolation to achieve similar or even better performance compared to the full models. Despite many…

Computer Vision and Pattern Recognition · Computer Science 2021-10-29 Xiaohan Chen , Yu Cheng , Shuohang Wang , Zhe Gan , Jingjing Liu , Zhangyang Wang

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

The lottery ticket hypothesis (LTH) is well-studied for convolutional neural networks but has been validated only empirically for graph neural networks (GNNs), for which theoretical findings are largely lacking. In this paper, we identify…

Machine Learning · Computer Science 2025-06-05 Lorenz Kummer , Samir Moustafa , Anatol Ehrlich , Franka Bause , Nikolaus Suess , Wilfried N. Gansterer , Nils M. Kriege

Pedestrian trajectory prediction is important in the research of mobile robot navigation in environments with pedestrians. Most pedestrian trajectory prediction algorithms require the input historical trajectories to be complete. If a…

Computer Vision and Pattern Recognition · Computer Science 2026-02-17 Juncen Long , Gianluca Bardaro , Simone Mentasti , Matteo Matteucci

In this paper, we develop a novel Backtrackless Aligned-Spatial Graph Convolutional Network (BASGCN) model to learn effective features for graph classification. Our idea is to transform arbitrary-sized graphs into fixed-sized backtrackless…

Machine Learning · Computer Science 2020-09-08 Lu Bail , Lixin Cui , Yuhang Jiao , Luca Rossi , Edwin R. Hancock

Graph Neural Networks (GNNs) are powerful deep learning models to generate node embeddings on graphs. When applying deep GNNs on large graphs, it is still challenging to perform training in an efficient and scalable way. We propose a novel…

Machine Learning · Computer Science 2020-10-08 Hanqing Zeng , Hongkuan Zhou , Ajitesh Srivastava , Rajgopal Kannan , Viktor Prasanna

Timely accurate traffic forecast is crucial for urban traffic control and guidance. Due to the high nonlinearity and complexity of traffic flow, traditional methods cannot satisfy the requirements of mid-and-long term prediction tasks and…

Machine Learning · Computer Science 2018-07-13 Bing Yu , Haoteng Yin , Zhanxing Zhu

Spatial-temporal graph modeling is an important task to analyze the spatial relations and temporal trends of components in a system. Existing approaches mostly capture the spatial dependency on a fixed graph structure, assuming that the…

Machine Learning · Computer Science 2019-06-04 Zonghan Wu , Shirui Pan , Guodong Long , Jing Jiang , Chengqi Zhang

In recent years, graph neural networks (GNNs) have facilitated the development of graph data mining. However, training GNNs requires sufficient labeled task-specific data, which is expensive and sometimes unavailable. To be less dependent…

Machine Learning · Computer Science 2025-10-15 Shengyin Sun , Chen Ma , Jiehao Chen

Neural forecasting of spatiotemporal time series drives both research and industrial innovation in several relevant application domains. Graph neural networks (GNNs) are often the core component of the forecasting architecture. However, in…

Machine Learning · Computer Science 2023-02-21 Andrea Cini , Ivan Marisca , Filippo Maria Bianchi , Cesare Alippi

Modeling and simulations of pandemic dynamics play an essential role in understanding and addressing the spreading of highly infectious diseases such as COVID-19. In this work, we propose a novel deep learning architecture named…

Machine Learning · Computer Science 2023-05-16 Viet Bach Nguyen , Truong Son Hy , Long Tran-Thanh , Nhung Nghiem

Graph Neural Networks (GNNs) have emerged as powerful tools for learning over graph-structured data, yet recent studies have shown that their performance gains are beginning to plateau. In many cases, well-established models such as GCN and…

Machine Learning · Computer Science 2026-02-13 Mohit Meena , Yash Punjabi , Abhishek A , Vishal Sharma , Mahesh Chandran

Despite the recent progress in Graph Neural Networks (GNNs), it remains challenging to explain the predictions made by GNNs. Existing explanation methods mainly focus on post-hoc explanations where another explanatory model is employed to…

Machine Learning · Computer Science 2021-12-03 Zaixi Zhang , Qi Liu , Hao Wang , Chengqiang Lu , Cheekong Lee

Hypergraphs, with their capacity to depict high-order relationships, have emerged as a significant extension of traditional graphs. Although Graph Neural Networks (GNNs) have remarkable performance in graph representation learning, their…

Machine Learning · Computer Science 2024-11-07 Khaled Mohammed Saifuddin , Mehmet Emin Aktas , Esra Akbas

Neural architecture search (NAS) automatically finds the best task-specific neural network topology, outperforming many manual architecture designs. However, it can be prohibitively expensive as the search requires training thousands of…

Machine Learning · Computer Science 2020-12-21 Chris Zhang , Mengye Ren , Raquel Urtasun

Pretraining plays a pivotal role in acquiring generalized knowledge from large-scale data, achieving remarkable successes as evidenced by large models in CV and NLP. However, progress in the graph domain remains limited due to fundamental…

Artificial Intelligence · Computer Science 2024-06-21 Yu Song , Haitao Mao , Jiachen Xiao , Jingzhe Liu , Zhikai Chen , Wei Jin , Carl Yang , Jiliang Tang , Hui Liu

Graph neural networks (GNNs) have been successfully applied to early mild cognitive impairment (EMCI) detection, with the usage of elaborately designed features constructed from blood oxygen level-dependent (BOLD) time series. However, few…

Machine Learning · Computer Science 2022-11-14 Yunpeng Zhao , Fugen Zhou , Bin Guo , Bo Liu
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