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Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation.
Matthew J. Burn
Paul L. A. Popelier
Published in:
J. Comput. Chem. (2022)
Keyphrases
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regression model
gaussian process
active learning
gaussian processes
model selection
gaussian process regression
approximate inference
conditional distribution
semi supervised
gaussian process models
cross validation
survival analysis
learning algorithm
face recognition
bayesian networks
higher order