Predicting Reaction Products and Automating Reactive Trajectory Characterization in Molecular Simulations with Support Vector Machines.
Gianmarc GrazioliSaswata RoyCarter T. ButtsPublished in: J. Chem. Inf. Model. (2019)
Keyphrases
- molecular dynamics
- chemical reactions
- chemical reaction
- molecular dynamics simulations
- location prediction
- trajectory data
- data mining
- molecular structure
- numerical simulations
- market share
- dna computing
- configuration space
- drug discovery
- product design
- spatio temporal
- reactive planning
- subsumption architecture
- neural network