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Consensus bond-charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training set.
Bruce L. Bush
Christopher I. Bayly
Thomas A. Halgren
Published in:
J. Comput. Chem. (1999)
Keyphrases
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training set
active learning
data sets
nearest neighbor
genetic algorithm
information systems
training data
high dimensional
supervised learning
application specific
electric field