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Prediction of free energies of hydration with COSMO-RS on the SAMPL3 data set.

Jens ReinischAndreas KlamtMichael Diedenhofen
Published in: J. Comput. Aided Mol. Des. (2012)
Keyphrases
  • data sets
  • prediction accuracy
  • real world
  • prediction error
  • neural network
  • training data
  • training set
  • prediction model
  • real time
  • markov random field
  • high dimensional data