Prediction of Water Diffusion in Wide Varieties of Polymers with All-Atom Molecular Dynamics Simulations and Deep Generative Models.
Ryo KawadaKatsuhiro EndoKenji YasuokaHidekazu KojimaNobuyuki MatubayasiPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- generative model
- water diffusion
- probabilistic model
- molecular dynamics simulations
- prior knowledge
- mixture model
- discriminative learning
- em algorithm
- discriminative models
- semi supervised
- molecular dynamics
- hierarchical hidden markov models
- conditional random fields
- expectation maximization
- object categories
- deep learning
- deep belief networks
- graphical models
- conditional probabilities
- maximum likelihood
- medical images
- learning algorithm