ICHOR: a modern pipeline for producing Gaussian process regression models for atomistic simulations
Matthew J. Burn, Paul L. A. Popelier
Abstract
There is now a highly automated electronic tool (called ICHOR) that facilitates the construction and validation of actively learnt machine learning models (Gaussian process regression) for molecules and molecular clusters.
Topics & Concepts
KrigingPipeline (software)Gaussian processComputer scienceProcess (computing)RegressionArtificial intelligenceMachine learningGaussianRegression analysisStatistical physicsMathematicsStatisticsComputational chemistryPhysicsChemistryProgramming languageMachine Learning in Materials ScienceComputational Drug Discovery MethodsMass Spectrometry Techniques and Applications