Impact of converting graphs into spanning trees on node and graph classification in Graph Neural Network

IF 3.8 2区 化学 Q2 AUTOMATION & CONTROL SYSTEMS
Mohammadmahdi Taheri , Mahdi Eftekhari , Gholamreza Aghamollaei
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引用次数: 0

Abstract

This paper investigates the impact of graph reduction to their spanning trees on Graph Neural Network (GNN) performance in node and graph classification across six GNN architectures. The proposed approach leverages spanning trees for graph sparsification while preserving critical structural information, achieving performance comparable to or better than full-graph models. A theoretical connection is established between edge sampling via determinantal point processes (DPPs) and the transfer-current matrix, showing minimum spanning trees effectively approximate DPP-selected subgraphs. Four edge-weighting schemes are analyzed such that their sparsification trade-offs are revealed. The method consistently reduces memory usage and computation while maintaining accuracy. Findings indicate that spanning tree pruning offers a scalable, theoretically grounded strategy for efficient GNN training without compromising classification accuracy. Experiments on node classification benchmarks (Cora, Citeseer, PubMed, PPI) and graph classification biological and chemical datasets (AIDS, MUTAG, PROTEINS, NCI1, IMDB-BINARY) demonstrate excellent graph classification results, notably 98.27% accuracy on AIDS, with reduced computational overhead.
图神经网络中生成树对节点和图分类的影响
本文研究了生成树的图约简对图神经网络(GNN)节点和图分类性能的影响。所提出的方法利用生成树进行图稀疏化,同时保留关键的结构信息,实现与全图模型相当或更好的性能。通过确定性点过程(DPPs)和传输电流矩阵建立了边缘采样的理论联系,表明最小生成树有效地近似dpp选择的子图。分析了四种边加权方案,从而揭示了它们的稀疏性权衡。该方法在保持准确性的同时持续减少内存使用和计算。研究结果表明,生成树修剪为有效的GNN训练提供了一种可扩展的,理论基础的策略,而不会影响分类精度。在节点分类基准(Cora, Citeseer, PubMed, PPI)和图分类生物和化学数据集(AIDS, MUTAG, PROTEINS, NCI1, IMDB-BINARY)上的实验显示了出色的图分类结果,在AIDS上准确率达到98.27%,计算开销降低。
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来源期刊
CiteScore
7.50
自引率
7.70%
发文量
169
审稿时长
3.4 months
期刊介绍: Chemometrics and Intelligent Laboratory Systems publishes original research papers, short communications, reviews, tutorials and Original Software Publications reporting on development of novel statistical, mathematical, or computer techniques in Chemistry and related disciplines. Chemometrics is the chemical discipline that uses mathematical and statistical methods to design or select optimal procedures and experiments, and to provide maximum chemical information by analysing chemical data. The journal deals with the following topics: 1) Development of new statistical, mathematical and chemometrical methods for Chemistry and related fields (Environmental Chemistry, Biochemistry, Toxicology, System Biology, -Omics, etc.) 2) Novel applications of chemometrics to all branches of Chemistry and related fields (typical domains of interest are: process data analysis, experimental design, data mining, signal processing, supervised modelling, decision making, robust statistics, mixture analysis, multivariate calibration etc.) Routine applications of established chemometrical techniques will not be considered. 3) Development of new software that provides novel tools or truly advances the use of chemometrical methods. 4) Well characterized data sets to test performance for the new methods and software. The journal complies with International Committee of Medical Journal Editors'' Uniform requirements for manuscripts.
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