Name
Abstract | ||
|---|---|---|
Molecular representation learning is the first yet vital step in combining deep learning and molecular science. To push the boundaries of molecular representation learning, we present PhysChem, a novel neural architecture that learns molecular representations via fusing physical and chemical information of molecules. PhysChem is composed of a physicist network (PhysNet) and a chemist network (ChemNet). PhysNet is a neural physical engine that learns molecular conformations through simulating molecular dynamics with parameterized forces; ChemNet implements geometry-aware deep message-passing to learn chemical / biomedical properties of molecules. Two networks specialize in their own tasks and cooperate by providing expertise to each other. By fusing physical and chemical information, PhysChem achieved state-of-the-art performances on MoleculeNet, a standard molecular machine learning benchmark. The effectiveness of PhysChem was further corroborated on cutting-edge datasets of SARS-CoV-2. |
Year | Venue | DocType |
|---|---|---|
2021 | Annual Conference on Neural Information Processing Systems | Conference |
Citations | PageRank | References |
0 | 0.34 | 0 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Shuwen Yang | 1 | 0 | 0.34 |
| Ziyao Li | 2 | 0 | 0.68 |
| Guojie Song | 3 | 0 | 0.34 |
| Lingsheng Cai | 4 | 0 | 1.01 |