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cs.LG2023★ 6 cited
Pre-Training on Large-Scale Generated Docking Conformations with HelixDock to Unlock the Potential of Protein-ligand Structure Prediction Models
Lihang Liu, Shanzhuo Zhang, Donglong He +12
Protein-ligand structure prediction is an essential task in drug discovery, predicting the binding interactions between small molecules (ligands) and target proteins (receptors). R…
cs.LG2022★ 3 cited
GEM-2: Next Generation Molecular Property Prediction Network by Modeling Full-range Many-body Interactions
Lihang Liu, Donglong He, Xiaomin Fang +4
Molecular property prediction is a fundamental task in the drug and material industries. Physically, the properties of a molecule are determined by its own electronic structure, wh…