MTMol-GPT: De novo multi-target molecular generation with transformer-based generative adversarial imitation learning

Chengwei Ai; Hongpeng Yang; Xiaoyi Liu; Ruihan Dong; Yijie Ding; Fei Guo

doi:10.1371/journal.pcbi.1012229

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Open Access

Peer-reviewed

Research Article

MTMol-GPT: De novo multi-target molecular generation with transformer-based generative adversarial imitation learning

Chengwei Ai ,

Contributed equally to this work with: Chengwei Ai, Hongpeng Yang

Roles Conceptualization, Data curation, Formal analysis, Methodology, Resources, Software, Validation, Visualization, Writing – original draft

Affiliation School of computer science and engineering, Central South University, Changsha, China

https://orcid.org/0000-0003-1314-660X

⨯
Hongpeng Yang ,

Contributed equally to this work with: Chengwei Ai, Hongpeng Yang

Roles Conceptualization, Data curation, Formal analysis, Methodology, Software, Validation, Writing – original draft

Affiliation Department of computer science and engineering, University of South Carolina, Columbia, South Carolina, United States of America

https://orcid.org/0009-0001-9101-3063

⨯
Xiaoyi Liu,

Roles Conceptualization, Formal analysis, Writing – original draft, Writing – review & editing

Affiliations School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing, China, Ministry of Education, Engineering Research Center for Pharmaceutics of Chinese Materia Medica and New Drug Development, Beijing, China
⨯
Ruihan Dong,

Roles Conceptualization, Validation, Visualization, Writing – original draft

Affiliation Academy for Advanced Interdisciplinary Studies, Peking University, Beijing, China
⨯
Yijie Ding ,

Roles Conceptualization, Funding acquisition

* E-mail: wuxi_dyj@163.com (YD); guofeieileen@163.com (FG)

Affiliation Yangtze Delta Region Institute (Quzhou), University of Electronic Science and Technology of China, Quzhou, China
⨯
Fei Guo

Roles Conceptualization, Funding acquisition, Investigation, Project administration, Supervision, Writing – review & editing

* E-mail: wuxi_dyj@163.com (YD); guofeieileen@163.com (FG)

Affiliation School of computer science and engineering, Central South University, Changsha, China

https://orcid.org/0000-0001-8346-0798

⨯

MTMol-GPT: De novo multi-target molecular generation with transformer-based generative adversarial imitation learning

Chengwei Ai,
Hongpeng Yang,
Xiaoyi Liu,
Ruihan Dong,
Yijie Ding,
Fei Guo

Published: June 26, 2024
https://doi.org/10.1371/journal.pcbi.1012229

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