Gengmo Zhou — accepted AI-conference papers

2024

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

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

NeurIPS 2024poster

Virtual Screening is an essential technique in the early phases of drug discovery, aimed at identifying promising drug candidates from vast molecular libraries. Recently, ligand-based virtual screening has garnered significant attention due to its efficacy in conducting extensive database screening…

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2023

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

Gengmo Zhou, Zhifeng Gao, Qiankun Ding, Hang Zheng, Hongteng Xu, Zhewei Wei +2

ICLR 2023poster

Molecular representation learning (MRL) has gained tremendous attention due to its critical role in learning from limited supervised data for applications like drug design. In most MRL methods, molecules are treated as 1D sequential tokens or 2D topology graphs, limiting their ability to incorporate…

Cited by 377 Source ↗PDF ↗code ↗Scholar ↗