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Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed.
Flaviu S. Cipcigan
Vlad P. Sokhan
Jason Crain
Glenn J. Martyna
Published in:
J. Comput. Phys. (2016)
Keyphrases
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predictive power
logistic regression
prediction accuracy
lessons learned
predictive accuracy
simulation model
molecular dynamics
three dimensional
bayesian logistic regression
artificial intelligence
computer science
data sets
data mining
machine learning
mathematical model
molecular dynamics simulations