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Learning representations of sets of nodes in a graph is crucial for applications ranging from node-role discovery to link prediction and molecule classification. Graph Neural Networks (GNNs) have achieved great success in graph…

Machine Learning · Computer Science 2020-10-30 Pan Li , Yanbang Wang , Hongwei Wang , Jure Leskovec

Graph Neural Networks (GNNs) have emerged as a dominant paradigm for graph classification. Specifically, most existing GNNs mainly rely on the message passing strategy between neighbor nodes, where the expressivity is limited by the…

Machine Learning · Computer Science 2025-12-12 Lin Du , Lu Bai , Jincheng Li , Lixin Cui , Hangyuan Du , Lichi Zhang , Yuting Chen , Zhao Li

We focus on graph classification using a graph neural network (GNN) model that precomputes the node features using a bank of neighborhood aggregation graph operators arranged in parallel. These GNN models have a natural advantage of reduced…

Machine Learning · Computer Science 2022-11-23 Siddhant Doshi , Sundeep Prabhakar Chepuri

Graph neural networks (GNNs) are a powerful tool to learn representations on graphs by iteratively aggregating features from node neighbourhoods. Many variant models have been proposed, but there is limited understanding on both how to…

Machine Learning · Computer Science 2019-11-14 Michael Lingzhi Li , Meng Dong , Jiawei Zhou , Alexander M. Rush

Deep learning methods for graphs achieve remarkable performance on many node-level and graph-level prediction tasks. However, despite the proliferation of the methods and their success, prevailing Graph Neural Networks (GNNs) neglect…

Machine Learning · Computer Science 2020-11-10 Emily Alsentzer , Samuel G. Finlayson , Michelle M. Li , Marinka Zitnik

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

Traditional Graph Self-Supervised Learning (GSSL) struggles to capture complex structural properties well. This limitation stems from two main factors: (1) the inadequacy of conventional Graph Neural Networks (GNNs) in representing…

Machine Learning · Computer Science 2025-02-25 Asiri Wijesinghe , Hao Zhu , Piotr Koniusz

Subgraph GNNs are a recent class of expressive Graph Neural Networks (GNNs) which model graphs as collections of subgraphs. So far, the design space of possible Subgraph GNN architectures as well as their basic theoretical properties are…

Machine Learning · Computer Science 2022-10-17 Fabrizio Frasca , Beatrice Bevilacqua , Michael M. Bronstein , Haggai Maron

The ability to detect and count certain substructures in graphs is important for solving many tasks on graph-structured data, especially in the contexts of computational chemistry and biology as well as social network analysis. Inspired by…

Machine Learning · Computer Science 2020-10-30 Zhengdao Chen , Lei Chen , Soledad Villar , Joan Bruna

Graph Neural Networks (GNNs), despite achieving remarkable performance across different tasks, are theoretically bounded by the 1-Weisfeiler-Lehman test, resulting in limitations in terms of graph expressivity. Even though prior works on…

Machine Learning · Computer Science 2024-04-02 Quang Truong , Peter Chin

Graph neural networks (GNNs) have revolutionized the field of machine learning on non-Euclidean data such as graphs and networks. GNNs effectively implement node representation learning through neighborhood aggregation and achieve…

Machine Learning · Computer Science 2024-04-30 Zehao Dong , Muhan Zhang , Yixin Chen

Graph Neural Networks (GNNs) have emerged as prominent models for representation learning on graph structured data. GNNs follow an approach of message passing analogous to 1-dimensional Weisfeiler Lehman (1-WL) test for graph isomorphism…

Machine Learning · Computer Science 2022-03-18 Mohammed Haroon Dupty , Wee Sun Lee

Graph neural networks (GNNs) have drawn significant research attention recently, mostly under the setting of semi-supervised learning. When task-agnostic representations are preferred or supervision is simply unavailable, the auto-encoder…

Machine Learning · Computer Science 2022-02-21 Mingyue Tang , Carl Yang , Pan Li

Message-passing neural networks (MPNNs) are the leading architecture for deep learning on graph-structured data, in large part due to their simplicity and scalability. Unfortunately, it was shown that these architectures are limited in…

Graph Neural Networks (GNNs) are effective tools for graph representation learning. Most GNNs rely on a recursive neighborhood aggregation scheme, named message passing, thereby their theoretical expressive power is limited to the…

Machine Learning · Computer Science 2023-09-19 Dingmin Wang , Shengchao Liu , Hanchen Wang , Bernardo Cuenca Grau , Linfeng Song , Jian Tang , Song Le , Qi Liu

The expressive power of message passing GNNs is upper-bounded by Weisfeiler-Lehman (WL) test. To achieve high expressive GNNs beyond WL test, we propose a novel graph isomorphism test method, namely Twin-WL, which simultaneously passes node…

Machine Learning · Computer Science 2022-03-23 Zhaohui Wang , Qi Cao , Huawei Shen , Bingbing Xu , Xueqi Cheng

Graph neural networks (GNNs) are deep learning architectures for machine learning problems on graphs. It has recently been shown that the expressiveness of GNNs can be characterised precisely by the combinatorial Weisfeiler-Leman algorithms…

Machine Learning · Computer Science 2022-01-11 Martin Grohe

Graph Neural Networks (GNNs) are recently proposed neural network structures for the processing of graph-structured data. Due to their employed neighbor aggregation strategy, existing GNNs focus on capturing node-level information and…

Machine Learning · Computer Science 2022-01-05 Xing Ai , Chengyu Sun , Zhihong Zhang , Edwin R Hancock

Graph Neural Networks (GNNs) have been widely applied to various fields for learning over graph-structured data. They have shown significant improvements over traditional heuristic methods in various tasks such as node classification and…

Machine Learning · Computer Science 2022-06-10 Seongjun Yun , Seoyoon Kim , Junhyun Lee , Jaewoo Kang , Hyunwoo J. Kim

Link prediction is one important application of graph neural networks (GNNs). Most existing GNNs for link prediction are based on one-dimensional Weisfeiler-Lehman (1-WL) test. 1-WL-GNNs first compute node representations by iteratively…

Machine Learning · Computer Science 2022-06-22 Yang Hu , Xiyuan Wang , Zhouchen Lin , Pan Li , Muhan Zhang