A noniterative mean-field QM/MM-type approach with a linear response approximation toward an efficient free-energy evaluation.
Kentaro KidoPublished in: J. Comput. Chem. (2019)
Keyphrases
- free energy
- generalized belief propagation
- belief propagation
- variational bayes
- statistical mechanics
- loopy belief propagation
- fixed point
- deterministic annealing
- competitive learning
- upper bound
- approximate inference
- bethe free energy
- closed form
- neural network
- posterior distribution
- graphical models
- message passing
- energy minimization
- graph cuts
- lower bound
- three dimensional