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Open Access

Peer-reviewed

Research Article

MG-DIFF: A novel molecular graph diffusion model for molecular generation and optimization

Xiaochen Zhang ,

Roles Conceptualization, Formal analysis, Software, Writing – original draft

* E-mail: zhangxiaochen@nudt.edu.cn

Affiliation School of Information Technology, Shangqiu Normal University, Shangqiu, Henan, People's Republic of China

https://orcid.org/0000-0002-7187-435X

⨯
Shuangxi Wang,

Roles Data curation, Formal analysis, Visualization

Affiliation School of Information Technology, Shangqiu Normal University, Shangqiu, Henan, People's Republic of China
⨯
Ying Fang,

Roles Conceptualization, Software, Validation

Affiliation School of Information Technology, Shangqiu Normal University, Shangqiu, Henan, People's Republic of China
⨯
Qiankun Zhang

Roles Formal analysis, Supervision, Visualization

Affiliation Neurology Department, Shangqiu Municipal Hospital, Shangqiu, Henan, People's Republic of China
⨯

MG-DIFF: A novel molecular graph diffusion model for molecular generation and optimization

Xiaochen Zhang,
Shuangxi Wang,
Ying Fang,
Qiankun Zhang

x

Published: October 16, 2025
https://doi.org/10.1371/journal.pone.0331450

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