quantum mechanics-based free energy perturbation method for calculating relative solvation free energies.
M. Rami ReddyU. C. SinghMark D. ErionPublished in: J. Comput. Chem. (2007)
Keyphrases
- free energy
- quantum mechanics
- perturbation method
- belief propagation
- data perturbation
- approximate inference
- graph cuts
- upper bound
- markov random field
- fixed point
- competitive learning
- energy minimization
- posterior distribution
- particle swarm optimisation
- higher order
- privacy preserving data mining
- graphical models
- privacy preserving
- energy function
- decision theory
- information retrieval
- machine learning
- latent variables
- data mining
- search engine
- data sets
- model selection
- evolutionary algorithm