Automated ReaxFF parametrization using machine learning
Chaitanya M. Daksha, Jejoon Yeon, Sanjib C. Chowdhury, John W. Gillespie
Topics & Concepts
ReaxFFParametrization (atmospheric modeling)CrossoverArtificial neural networkSurrogate modelComputer scienceGenetic algorithmFitness functionPareto principleGaussianAlgorithmMathematical optimizationMolecular dynamicsArtificial intelligenceMachine learningMathematicsInteratomic potentialChemistryPhysicsComputational chemistryRadiative transferQuantum mechanicsMachine Learning in Materials ScienceProtein Structure and DynamicsComputational Drug Discovery Methods