Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations.
Antonia S. J. S. MeyJordi Juárez JiménezJulien MichelPublished in: J. Comput. Aided Mol. Des. (2018)
Keyphrases
- free energy
- domain knowledge
- belief propagation
- graph cuts
- competitive learning
- fixed point
- markov random field
- upper bound
- energy function
- energy minimization
- posterior distribution
- generalized belief propagation
- approximate inference
- message passing
- higher order
- regression model
- graphical models
- feature space
- training data
- machine learning