A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations.

Florent Hédin Krystel El Hage Markus Meuwly

Published in: J. Chem. Inf. Model. (2016)

Keyphrases

input parameters
data sets
preprocessing
trade off
input data
fine tuning
real time
feature vectors
least squares
maximum likelihood
parameter estimation
parameter values
learning phase