Gengmo Zhou is currently a Ph.D. student under the supervision of Prof. Zhewei Wei at the Gaoling School of Artificial Intelligence, Renmin University of China, where he also completed his undergraduate studies at the School of Information. In addition to his academic pursuits, Gengmo is also gaining practical experience through an internship at DP Technology. His research interests lie in AI4Science, with a special focus on the application of AI in pharmaceuticals. Recently, he has been engaged in the study of 3D molecule modeling, aiming to extend its application to various downstream tasks.

Contact infomation

Email: zgm2015@ruc.edu.cn

Publications

• S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search

  Gengmo Zhou, Zhen Wang, Feng Yu, Guolin Ke, Zhewei Wei, Zhifeng Gao

  NeurIPS 2024. [paper], [app]

• Bridging Machine Learning and Thermodynamics for Accurate pKa Prediction

  Weiliang Luo*, Gengmo Zhou*, Zhengdan Zhu, Yannan Yuan, Guolin Ke, Zhewei Wei, Zhifeng Gao, Hang Zheng

  Cover, JACS Au Vol 4/Issue 9. [paper], [code], [notebook], [app]

• Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose Prediction

  Eric Alcaide, Zhifeng Gao, Guolin Ke, Yaqi Li, Linfeng Zhang, Hang Zheng, Gengmo Zhou (sorted by surname)

  Preprint. [paper], [code]

• Synergistic application of molecular docking and machine learning for improved binding pose

  Yaqi Li, Hongrui Lin, He Yang, Yannan Yuan, Rongfeng Zou, Gengmo Zhou, Linfeng Zhang, Hang Zheng

  National Science Open, Vol 3/No 2 (2024). [paper]

• Uni-Mol: A Universal 3D Molecular Representation Learning Framework

  Gengmo Zhou, Zhifeng Gao, Qiankun Ding, Hang Zheng, Hongteng Xu, Zhewei Wei, Linfeng Zhang, Guolin Ke

  ICLR 2023. [paper], [code]

• Do Deep Learning Methods Really Perform Better in Molecular Conformation Generation?

  Gengmo Zhou, Zhifeng Gao, Zhewei Wei, Hang Zheng, Guolin Ke

  Oral, MLDD workshop, ICLR 2023. [paper], [code]

• Predicting protein-ligand binding affinity via joint global-local interaction modeling

  Yang Zhang, Gengmo Zhou, Zhewei Wei, Hongteng Xu

  ICDM 2022. [paper], [code]