616 citations · 931 across the 24 of their papers we have counts for
4 papers · 1 filter
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…
Docking-based Virtual Screening with Multi-Task Learning
Zijing Liu, Xianbin Ye, Xiaomin Fang +3
Machine learning shows great potential in virtual screening for drug discovery. Current efforts on accelerating docking-based virtual screening do not consider using existing data…
HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space
Zhiyuan Chen, Xiaomin Fang, Zixu Hua +3
Efficient exploration of the chemical space to search the candidate drugs that satisfy various constraints is a fundamental task of drug discovery. Advanced deep generative methods…
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction
Xiaomin Fang, Lihang Liu, Jieqiong Lei +6
Effective molecular representation learning is of great importance to facilitate molecular property prediction, which is a fundamental task for the drug and material industry. Rece…