Nearest Neighbor Gaussian Process for Quantitative Structure-Activity Relationships.
Anthony DifranzoRobert P. SheridanAndy LiawMatthew TudorPublished in: J. Chem. Inf. Model. (2020)
Keyphrases
- gaussian process
- quantitative structure activity
- nearest neighbor
- drug design
- drug discovery
- gaussian processes
- gaussian process regression
- regression model
- bayesian framework
- approximate inference
- knn
- semi supervised
- model selection
- covariance function
- gaussian process models
- hyperparameters
- training set
- high dimensional
- high dimensional data
- latent variables
- data points
- support vector
- cross validation
- active learning
- expectation propagation
- early stage
- decision trees
- training data