Approaching coupled-cluster accuracy for molecular electronic structures with multi-task learning
Hao Tang, Brian Xiao, Wenhao He, Pero Subasic, Avetik R. Harutyunyan, Yao Wang, Fang Liu, Haowei Xu, Ju Li
Topics & Concepts
Density functional theoryComputer scienceGeneralizationCoupled clusterElectronic structureTask (project management)Excited stateCluster (spacecraft)Artificial intelligenceMachine learningMoleculeAlgorithmComputational chemistryChemistryQuantum mechanicsMathematicsPhysicsProgramming languageMathematical analysisManagementEconomicsMachine Learning in Materials ScienceComputational Drug Discovery MethodsCrystallography and molecular interactions