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Pretrained language models (LMs) showcase significant capabilities in processing molecular text, while concurrently, message passing neural networks (MPNNs) demonstrate resilience and versatility in the domain of molecular science. Despite…

机器学习 · 计算机科学 2025-06-17 Jiaqing Xie , Ziheng Chi

Graph Neural Networks (GNNs) are a popular approach for predicting graph structured data. As GNNs tightly entangle the input graph into the neural network structure, common explainable AI approaches are not applicable. To a large extent,…

Graph convolutional neural networks (GCNNs) have received much attention recently, owing to their capability in handling graph-structured data. Among the existing GCNNs, many methods can be viewed as instances of a neural message passing…

机器学习 · 计算机科学 2021-03-19 Tien Huu Do , Duc Minh Nguyen , Giannis Bekoulis , Adrian Munteanu , Nikos Deligiannis

Graph neural networks (GNNs) have been widely used to learn vector representation of graph-structured data and achieved better task performance than conventional methods. The foundation of GNNs is the message passing procedure, which…

机器学习 · 计算机科学 2022-01-31 Takeshi D. Itoh , Takatomi Kubo , Kazushi Ikeda

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…

机器学习 · 计算机科学 2020-11-10 Emily Alsentzer , Samuel G. Finlayson , Michelle M. Li , Marinka Zitnik

Message-Passing Neural Networks (MPNNs) are extensively employed in graph learning tasks but suffer from limitations such as the restricted scope of information exchange, by being confined to neighboring nodes during each round of message…

机器学习 · 计算机科学 2024-08-30 Carlos Vonessen , Florian Grötschla , Roger Wattenhofer

Explicit structural information has been proven to be encoded by Graph Neural Networks (GNNs), serving as auxiliary knowledge to enhance model capabilities and improve performance in downstream NLP tasks. However, recent studies indicate…

计算与语言 · 计算机科学 2025-06-30 Li Zhou , Hao Jiang , Junjie Li , Zefeng Zhao , Feng Jiang , Wenyu Chen , Haizhou Li

Graph neural networks (GNNs) are effective machine learning models for various graph learning problems. Despite their empirical successes, the theoretical limitations of GNNs have been revealed recently. Consequently, many GNN models have…

机器学习 · 计算机科学 2020-10-19 Ryoma Sato

Using message-passing graph neural networks (MPNNs) for node and link prediction is crucial in various scientific and industrial domains, which has led to the development of diverse MPNN architectures. Besides working well in practical…

机器学习 · 计算机科学 2025-10-31 Antonis Vasileiou , Timo Stoll , Christopher Morris

The key to the text classification task is language representation and important information extraction, and there are many related studies. In recent years, the research on graph neural network (GNN) in text classification has gradually…

计算与语言 · 计算机科学 2022-09-16 Shuai Hua , Xinxin Li , Yunpeng Jing , Qunfeng Liu

In recent studies, neural message passing has proved to be an effective way to design graph neural networks (GNNs), which have achieved state-of-the-art performance in many graph-based tasks. However, current neural-message passing…

机器学习 · 计算机科学 2021-04-21 Wentao Zhang , Yu Shen , Zheyu Lin , Yang Li , Xiaosen Li , Wen Ouyang , Yangyu Tao , Zhi Yang , Bin Cui

A recent paper, ``A Graphon-Signal Analysis of Graph Neural Networks'', by Levie, analyzed message passing graph neural networks (MPNNs) by embedding the input space of MPNNs, i.e., attributed graphs (graph-signals), to a space of…

机器学习 · 计算机科学 2025-08-27 Levi Rauchwerger , Ron Levie

Given graphs as input, Graph Neural Networks (GNNs) support the inference of nodes, edges, attributes, or graph properties. Graph Rewriting investigates the rule-based manipulation of graphs to model complex graph transformations. We…

机器学习 · 计算机科学 2023-05-31 Adam Machowczyk , Reiko Heckel

Graph Neural Networks (GNNs) have become a standard approach for learning from graph-structured data. However, their reliance on parametric classifiers (most often linear softmax layers) limits interpretability and sometimes hinders…

机器学习 · 计算机科学 2026-02-03 Zeljko Bolevic , Milos Brajovic , Isidora Stankovic , Ljubisa Stankovic

Subgraph representation learning based on Graph Neural Network (GNN) has exhibited broad applications in scientific advancements, such as predictions of molecular structure-property relationships and collective cellular function. In…

机器学习 · 计算机科学 2022-10-17 Yili Shen , Xiao Liu , Cheng-Wei Ju , Jiaxu Yan , Jun Yi , Zhou Lin , Hui Guan

Network data can be conveniently modeled as a graph signal, where data values are assigned to nodes of a graph that describes the underlying network topology. Successful learning from network data is built upon methods that effectively…

机器学习 · 计算机科学 2021-05-26 Fernando Gama , Elvin Isufi , Geert Leus , Alejandro Ribeiro

Graph neural networks have recently emerged as a very effective framework for processing graph-structured data. These models have achieved state-of-the-art performance in many tasks. Most graph neural networks can be described in terms of…

计算与语言 · 计算机科学 2019-11-25 Giannis Nikolentzos , Antoine J. -P. Tixier , Michalis Vazirgiannis

Most Graph Neural Networks (GNNs) operate at the first-order scale, even though multi-scale representations are known to be crucial in domains such as image classification. In this work, we investigate whether GNNs can similarly benefit…

机器学习 · 计算机科学 2026-04-15 Qin Jiang , Chengjia Wang , Michael Lones , Dongdong Chen , Wei Pang

Message passing Graph Neural Networks (GNNs) are known to be limited in expressive power by the 1-WL color-refinement test for graph isomorphism. Other more expressive models either are computationally expensive or need preprocessing to…

机器学习 · 计算机科学 2024-02-01 Mohammed Haroon Dupty , Yanfei Dong , Wee Sun Lee

Graphs are pervasive in the real-world, such as social network analysis, bioinformatics, and knowledge graphs. Graph neural networks (GNNs) have great ability in node classification, a fundamental task on graphs. Unfortunately, conventional…

机器学习 · 计算机科学 2024-09-05 Quan Li , Tianxiang Zhao , Lingwei Chen , Junjie Xu , Suhang Wang