Uses computer simulations, modeling, and math to solve complex chemical problems, predict molecular properties, understand reactions, and design new materials.
Bridge between Computer Science and Chemistry.
Common Programming Languages:
- Python - Machine Learning
- C++ - Molecular Dynamics Simulations
Methods
Map of Content
Molecular simulation
Molecular Dynamics · Verlet Integration · Collective Variable (CV) · Nudged Elastic Band (NEB)
Kinetics & Markov state models
Markov State Model (MSM) · tICA (Time-lagged Independent Component Analysis) · VAMP · VAMP-1 · VAMP-2 · VAMP-E · VAMPnets · TS-DAR
Molecular ML
E(n) Equivariant Graph Neural Networks (EGNN) · GotenNet