Reparametrization of the COSMO Solvent Model for Semiempirical Methods PM6 and PM7.
Kristian KrízJan RezácPublished in: J. Chem. Inf. Model. (2019)
Keyphrases
- neural network model
- probabilistic model
- parameter values
- cost function
- computational cost
- probability distribution
- high level
- predictive model
- prediction model
- statistical methods
- statistical model
- mathematical model
- computational model
- management system
- evolutionary algorithm
- preprocessing
- support vector
- benchmark datasets
- cross validation
- machine learning algorithms
- classification method
- multiscale
- mathematical models
- linear models
- neural network