{"title":"Impact of converting graphs into spanning trees on node and graph classification in Graph Neural Network","authors":"Mohammadmahdi Taheri , Mahdi Eftekhari , Gholamreza Aghamollaei","doi":"10.1016/j.chemolab.2025.105562","DOIUrl":null,"url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":9774,"journal":{"name":"Chemometrics and Intelligent Laboratory Systems","volume":"268 ","pages":"Article 105562"},"PeriodicalIF":3.8000,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemometrics and Intelligent Laboratory Systems","FirstCategoryId":"94","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0169743925002473","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/11/3 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"AUTOMATION & CONTROL SYSTEMS","Score":null,"Total":0}
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.
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.