Hybrid Alchemical Free Energy/Machine-Learning Methodology for the Computation of Hydration Free Energies.
Jenke ScheenWilson WuAntonia S. J. S. MeyPaolo ToscoMark MackeyJulien MichelPublished in: J. Chem. Inf. Model. (2020)
Keyphrases
- free energy
- machine learning
- belief propagation
- fixed point
- learning algorithm
- energy minimization
- upper bound
- information extraction
- markov random field
- competitive learning
- graph cuts
- posterior distribution
- text mining
- active learning
- statistical methods
- approximate inference
- lower bound
- higher order
- graphical models
- model selection
- image segmentation
- computer vision