A transferable recommender approach for selecting the best density functional approximations in chemical discovery
Chenru Duan, Aditya Nandy, Ralf Meyer, N. Arunachalam, Heather J. Kulik
Topics & Concepts
Recommender systemComputer scienceDensity functional theoryTransferabilityMachine learningSet (abstract data type)Chemical spaceScope (computer science)Artificial intelligenceDimension (graph theory)Quality (philosophy)Data miningBioinformaticsChemistryMathematicsDrug discoveryComputational chemistryBiologyPhilosophyProgramming languageEpistemologyLogitPure mathematicsMachine Learning in Materials ScienceComputational Drug Discovery MethodsAdvanced Chemical Physics Studies