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Graph Neural Networks (GNNs) have achieved state-of-the-art performance in solving graph classification tasks. However, most GNN architectures aggregate information from all nodes and edges in a graph, regardless of their relevance to the…

Machine Learning · Statistics 2024-04-19 Pablo Sanchez-Martin , Kinaan Aamir Khan , Isabel Valera

Physics-informed Graph Neural Networks have achieved remarkable performance in learning through graph-structured data by mitigating common GNN challenges such as over-smoothing, over-squashing, and heterophily adaption. Despite these…

Machine Learning · Computer Science 2024-06-13 Dai Shi , Andi Han , Lequan Lin , Yi Guo , Zhiyong Wang , Junbin Gao

We present Adaptive Multi-layer Contrastive Graph Neural Networks (AMC-GNN), a self-supervised learning framework for Graph Neural Network, which learns feature representations of sample data without data labels. AMC-GNN generates two graph…

Machine Learning · Computer Science 2023-11-30 Shuhao Shi , Pengfei Xie , Xu Luo , Kai Qiao , Linyuan Wang , Jian Chen , Bin Yan

We propose a unified framework for adaptive connection sampling in graph neural networks (GNNs) that generalizes existing stochastic regularization methods for training GNNs. The proposed framework not only alleviates over-smoothing and…

Mechanical product engineering often must comply with manufacturing or geometric constraints related to the shaping process. Mechanical design hence should rely on robust and fast tools to explore complex shapes, typically for design for…

Computational Engineering, Finance, and Science · Computer Science 2020-10-23 Waad Almasri , Dimitri Bettebghor , Fakhreddine Ababsa , Florence Danglade

Graph Neural Networks (GNNs) have emerged as the leading paradigm for learning over graph-structured data. However, their performance is limited by issues inherent to graph topology, most notably oversquashing and oversmoothing. Recent…

Machine Learning · Computer Science 2025-08-29 Hugo Attali , Thomas Papastergiou , Nathalie Pernelle , Fragkiskos D. Malliaros

Graph Neural Networks (GNNs) typically scale with the number of graph edges, making them well suited for sparse graphs but less efficient on dense graphs, such as point clouds or molecular interactions. A common remedy is to sparsify the…

Machine Learning · Computer Science 2025-12-03 Shiyu Chen , Ningyuan Huang , Soledad Villar

Topology design optimization offers tremendous opportunity in design and manufacturing freedoms by designing and producing a part from the ground-up without a meaningful initial design as required by conventional shape design optimization…

Machine Learning · Statistics 2019-01-10 Sharad Rawat , M. H. Herman Shen

This paper presents an adaptive convolutional neural network (CNN) architecture that can automate diverse topology optimization (TO) problems having different underlying physics. The architecture uses the encoder-decoder networks with dense…

Computational Engineering, Finance, and Science · Computer Science 2025-09-10 Khaish Singh Chadha , Prabhat Kumar

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

In this work, we propose to employ information-geometric tools to optimize a graph neural network architecture such as the graph convolutional networks. More specifically, we develop optimization algorithms for the graph-based…

Machine Learning · Computer Science 2020-08-25 Mohammad Rasool Izadi , Yihao Fang , Robert Stevenson , Lizhen Lin

Graph neural network (GNN) has shown convincing performance in learning powerful node representations that preserve both node attributes and graph structural information. However, many GNNs encounter problems in effectiveness and efficiency…

Machine Learning · Computer Science 2022-01-03 Jiyang Bai , Yuxiang Ren , Jiawei Zhang

Graph Neural Networks (GNNs) have become the backbone for a myriad of tasks pertaining to graphs and similar topological data structures. While many works have been established in domains related to node and graph classification/regression…

Machine Learning · Computer Science 2022-09-07 Appan Rakaraddi , Siew Kei Lam , Mahardhika Pratama , Marcus De Carvalho

Graph neural networks (GNNs) are widely applied in graph data modeling. However, existing GNNs are often trained in a task-driven manner that fails to fully capture the intrinsic nature of the graph structure, resulting in sub-optimal node…

Machine Learning · Computer Science 2024-07-17 Zhenhua Huang , Kunhao Li , Shaojie Wang , Zhaohong Jia , Wentao Zhu , Sharad Mehrotra

Graph neural networks (GNNs) have emerged as powerful tools for learning protein structures by capturing spatial relationships at the residue level. However, existing GNN-based methods often face challenges in learning multiscale…

Machine Learning · Computer Science 2026-02-03 Shih-Hsin Wang , Yuhao Huang , Taos Transue , Justin Baker , Jonathan Forstater , Thomas Strohmer , Bao Wang

Graph Neural Networks (GNNs) have revolutionized the field of graph learning by learning expressive graph representations from massive graph data. As a common pattern to train powerful GNNs, the "pre-training, adaptation" scheme first…

Machine Learning · Computer Science 2025-10-28 Xingbo Fu , Zhenyu Lei , Zihan Chen , Binchi Zhang , Chuxu Zhang , Jundong Li

Various Graph Neural Networks (GNNs) have been successful in analyzing data in non-Euclidean spaces, however, they have limitations such as oversmoothing, i.e., information becomes excessively averaged as the number of hidden layers…

Machine Learning · Computer Science 2024-01-23 Jaeyoon Sim , Sooyeon Jeon , InJun Choi , Guorong Wu , Won Hwa Kim

Inspired by the generation power of generative adversarial networks (GANs) in image domains, we introduce a novel hierarchical architecture for learning characteristic topological features from a single arbitrary input graph via GANs. The…

Social and Information Networks · Computer Science 2019-10-10 Weiyi Liu , Hal Cooper , Min Hwan Oh , Sailung Yeung , Pin-Yu Chen , Toyotaro Suzumura , Lingli Chen

Graph convolutional networks (GCNs) have recently achieved great empirical success in learning graph-structured data. To address its scalability issue due to the recursive embedding of neighboring features, graph topology sampling has been…

Machine Learning · Computer Science 2023-12-12 Hongkang Li , Meng Wang , Sijia Liu , Pin-Yu Chen , Jinjun Xiong

In recent years, graph neural networks (GNNs) have been widely adopted in the representation learning of graph-structured data and provided state-of-the-art performance in various applications such as link prediction, node classification,…

Machine Learning · Computer Science 2021-04-14 Dasol Hwang , Jinyoung Park , Sunyoung Kwon , Kyung-Min Kim , Jung-Woo Ha , Hyunwoo J. Kim