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Predicting Reaction Products and Automating Reactive Trajectory Characterization in Molecular Simulations with Support Vector Machines.
Gianmarc Grazioli
Saswata Roy
Carter T. Butts
Published in:
J. Chem. Inf. Model. (2019)
Keyphrases
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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