FFLUX molecular simulations driven by atomic Gaussian process regression models.
Yulian T. ManchevPaul L. A. PopelierPublished in: J. Comput. Chem. (2024)
Keyphrases
- regression model
- gaussian process
- gaussian processes
- model selection
- approximate inference
- gaussian process regression
- conditional distribution
- regression methods
- covariance function
- expectation propagation
- gaussian process models
- variational inference
- cross validation
- noise level
- survival analysis
- graph cuts
- dimensionality reduction
- semi supervised
- feature space