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Reducing the bias and uncertainty of free energy estimates by using regression to fit thermodynamic integration data.

Conrad ShyuF. Marty Ytreberg
Published in: J. Comput. Chem. (2009)
Keyphrases
  • free energy
  • data sets
  • training data
  • data points
  • neural network
  • objective function
  • input data
  • missing data
  • regression model