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Consensus bond-charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training set.

Bruce L. BushChristopher I. BaylyThomas A. Halgren
Published in: J. Comput. Chem. (1999)
Keyphrases
  • training set
  • active learning
  • data sets
  • nearest neighbor
  • genetic algorithm
  • information systems
  • training data
  • high dimensional
  • supervised learning
  • application specific
  • electric field