Bayesian optimization for conformer generation.
Lucian ChanGeoffrey R. HutchisonGarrett M. MorrisPublished in: J. Cheminformatics (2019)
Keyphrases
- global optimization
- optimization algorithm
- database
- efficient optimization
- bayesian networks
- data driven
- monte carlo sampling
- constrained optimization
- optimization process
- bayesian inference
- neural network
- parameter estimation
- maximum likelihood
- learning algorithm
- information retrieval
- multiple objectives
- optimization procedure
- optimal design
- bayesian learning
- discrete optimization
- databases
- monte carlo methods
- data sets