TGF-M: Topology-augmented geometric features enhance molecular property prediction

Wei He; Xu Tian; Xue Li; Peifu Han; Shuang Wang; Lin Liu; Tao Song

doi:10.1371/journal.pcbi.1013004

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Open Access

Peer-reviewed

Research Article

TGF-M: Topology-augmented geometric features enhance molecular property prediction

Wei He,

Roles Conceptualization, Formal analysis, Methodology, Validation, Visualization, Writing – original draft

Affiliation Qingdao Institute of Software, College of Computer Science and Technology, China University of Petroleum (East China), Shandong Key Laboratory of Intelligent Oil and Gas Industrial Software, Qingdao, China

https://orcid.org/0009-0006-0678-1516

⨯
Xu Tian,

Roles Formal analysis, Investigation, Validation, Writing – original draft

Affiliation Qingdao Institute of Software, College of Computer Science and Technology, China University of Petroleum (East China), Shandong Key Laboratory of Intelligent Oil and Gas Industrial Software, Qingdao, China
⨯
Xue Li,

Roles Formal analysis, Investigation, Visualization, Writing – review & editing

Affiliation Qingdao Institute of Software, College of Computer Science and Technology, China University of Petroleum (East China), Shandong Key Laboratory of Intelligent Oil and Gas Industrial Software, Qingdao, China
⨯
Peifu Han,

Roles Formal analysis, Methodology, Validation, Writing – review & editing

Affiliation Qingdao Institute of Software, College of Computer Science and Technology, China University of Petroleum (East China), Shandong Key Laboratory of Intelligent Oil and Gas Industrial Software, Qingdao, China
⨯
Shuang Wang,

Roles Methodology, Project administration, Supervision, Writing – review & editing

Affiliation Qingdao Institute of Software, College of Computer Science and Technology, China University of Petroleum (East China), Shandong Key Laboratory of Intelligent Oil and Gas Industrial Software, Qingdao, China
⨯
Lin Liu ,

Roles Conceptualization, Project administration, Supervision

* E-mail: liulin768@163.com (LL); tsong@upc.edu.cn (TS)

Affiliation The Department of Stomatology, The First Medical Center, Chinese PLA General Hospital, Beijing, China
⨯
Tao Song

Roles Conceptualization, Funding acquisition, Supervision, Writing – review & editing

* E-mail: liulin768@163.com (LL); tsong@upc.edu.cn (TS)

Affiliation Qingdao Institute of Software, College of Computer Science and Technology, China University of Petroleum (East China), Shandong Key Laboratory of Intelligent Oil and Gas Industrial Software, Qingdao, China

https://orcid.org/0000-0002-0130-3340

⨯

TGF-M: Topology-augmented geometric features enhance molecular property prediction

Wei He,
Xu Tian,
Xue Li,
Peifu Han,
Shuang Wang,
Lin Liu,
Tao Song

Published: April 22, 2025
https://doi.org/10.1371/journal.pcbi.1013004

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