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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

Graph Neural Networks (GNNs) are exemplary deep models designed for graph data. Message passing mechanism enables GNNs to effectively capture graph topology and push the performance boundaries across various graph tasks. However, the trend…

Neural and Evolutionary Computing · Computer Science 2025-09-29 Huizhe Zhang , Jintang Li , Yuchang Zhu , Liang Chen , Li Kuang

Graphs are ubiquitous in nature and can therefore serve as models for many practical but also theoretical problems. For this purpose, they can be defined as many different types which suitably reflect the individual contexts of the…

Machine Learning · Computer Science 2023-04-27 Josephine M. Thomas , Alice Moallemy-Oureh , Silvia Beddar-Wiesing , Clara Holzhüter

Graph convolutional networks (GCNs) enable end-to-end learning on graph structured data. However, many works assume a given graph structure. When the input graph is noisy or unavailable, one approach is to construct or learn a latent graph…

Computer Vision and Pattern Recognition · Computer Science 2023-07-19 Avishkar Saha , Oscar Mendez , Chris Russell , Richard Bowden

Graph neural networks (GNNs) are a powerful architecture for tackling graph learning tasks, yet have been shown to be oblivious to eminent substructures such as cycles. We present TOGL, a novel layer that incorporates global topological…

Machine Learning · Computer Science 2022-03-18 Max Horn , Edward De Brouwer , Michael Moor , Yves Moreau , Bastian Rieck , Karsten Borgwardt

Graph classification is a critical research problem in many applications from different domains. In order to learn a graph classification model, the most widely used supervision component is an output layer together with classification loss…

Machine Learning · Computer Science 2021-01-15 Yuxiang Ren , Jiyang Bai , Jiawei Zhang

Machine learning (ML) and deep learning (DL) techniques have gained significant attention as reduced order models (ROMs) to computationally expensive structural analysis methods, such as finite element analysis (FEA). Graph neural network…

Machine Learning · Computer Science 2023-09-25 Yuecheng Cai , Jasmin Jelovica

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

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

Graph Neural Networks (GNNs) bring the power of deep representation learning to graph and relational data and achieve state-of-the-art performance in many applications. GNNs compute node representations by taking into account the topology…

Machine Learning · Computer Science 2021-09-10 Maria Kalantzi , George Karypis

Machine learning (ML) has been increasingly applied in concrete research to optimize performance and mixture design. However, one major challenge in applying ML to cementitious materials is the limited size and diversity of available…

Computational Engineering, Finance, and Science · Computer Science 2025-12-18 Mahmuda Sharmin , Taihao Han , Jie Huang , Narayanan Neithalath , Gaurav Sant , Aditya Kumar

Graph neural networks (GNNs) are typically applied to static graphs that are assumed to be known upfront. This static input structure is often informed purely by insight of the machine learning practitioner, and might not be optimal for the…

Graph-structured data plays a vital role in numerous domains, such as social networks, citation networks, commonsense reasoning graphs and knowledge graphs. While graph neural networks have been employed for graph processing, recent…

Computation and Language · Computer Science 2026-05-19 Wooyoung Kim , Byungyoon Park , Wooju Kim

As graph data grows increasingly complicate, training graph neural networks (GNNs) on large-scale datasets presents significant challenges, including computational resource constraints, data redundancy, and transmission inefficiencies.…

Machine Learning · Computer Science 2025-12-05 Liangliang Zhang , Haoran Bao , Yao Ma

Recently, significant attention has been given to the idea of viewing relational databases as heterogeneous graphs, enabling the application of graph neural network (GNN) technology for predictive tasks. However, existing GNN methods…

Machine Learning · Computer Science 2025-02-26 Francesco Ferrini , Antonio Longa , Andrea Passerini , Manfred Jaeger

We introduce the framework of continuous-depth graph neural networks (GNNs). Neural graph differential equations (Neural GDEs) are formalized as the counterpart to GNNs where the input-output relationship is determined by a continuum of GNN…

Machine Learning · Computer Science 2021-06-23 Michael Poli , Stefano Massaroli , Clayton M. Rabideau , Junyoung Park , Atsushi Yamashita , Hajime Asama , Jinkyoo Park

The application of deep learning to symbolic domains remains an active research endeavour. Graph neural networks (GNN), consisting of trained neural modules which can be arranged in different topologies at run time, are sound alternatives…

Social and Information Networks · Computer Science 2019-12-02 Pedro H. C. Avelar , Henrique Lemos , Marcelo O. R. Prates , Luis Lamb

Graph Neural Networks (GNNs) have demonstrated superior performance in learning node representations for various graph inference tasks. However, learning over graph data can raise privacy concerns when nodes represent people or…

Machine Learning · Computer Science 2021-07-08 Sina Sajadmanesh , Daniel Gatica-Perez

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…

Machine Learning · Computer Science 2019-09-17 Xiang Gao , Wei Hu , Zongming Guo

Graph Neural Networks (GNNs), a generalization of deep neural networks on graph data have been widely used in various domains, ranging from drug discovery to recommender systems. However, GNNs on such applications are limited when there are…

Machine Learning · Computer Science 2021-11-09 Debmalya Mandal , Sourav Medya , Brian Uzzi , Charu Aggarwal