Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation.
Désirée BaumannKnut BaumannPublished in: J. Cheminformatics (2014)
Keyphrases
- cross validation
- model selection
- parameter estimation
- probabilistic model
- parametric models
- information criterion
- statistical model
- prior knowledge
- unseen data
- prediction model
- em algorithm
- machine learning
- probability model
- parameter values
- density estimation
- closed form
- akaike information criterion
- bp neural network
- bayesian framework
- prior information
- mixture model
- maximum likelihood
- probability distribution
- bayesian networks