Machine Learning-Enabled Optimization of Force Fields for Hydrofluorocarbons
Bridgette J. Befort, Ryan S. DeFever, Edward J. Maginn, Alexander W. Dowling
Topics & Concepts
Bayesian optimizationWorkflowForce field (fiction)Latin hypercube samplingComputer scienceCalibrationParameter spaceGaussian processBayesian probabilitySet (abstract data type)Field (mathematics)Machine learningGaussianArtificial intelligenceMathematicsChemistryMonte Carlo methodComputational chemistryDatabaseStatisticsPure mathematicsProgramming languagePhase Equilibria and ThermodynamicsMachine Learning in Materials ScienceProcess Optimization and Integration