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Parallel variable selection of molecular dynamics clusters as a tool for calculation of spectroscopic properties.
Jirí Kessler
Martin Dracínský
Petr Bour
Published in:
J. Comput. Chem. (2013)
Keyphrases
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variable selection
molecular dynamics
cross validation
input variables
dimension reduction
clustering algorithm
high dimensional
model selection
feature selection
cluster analysis
feature extraction
high dimensional data
data generation
molecular dynamics simulations