Machine-learning-assisted search for functional materials over extended chemical space
Vadim Korolev, Artem Mitrofanov, Artem A. Eliseev, Valery Tkachenko
Abstract
New computational framework has extended an inverse materials design over all the possible stoichiometric compounds.
Topics & Concepts
InverseSpace (punctuation)StoichiometryMaterials scienceChemical spaceComputer scienceNanotechnologyTheoretical computer scienceMathematicsChemistryBioinformaticsPhysical chemistryGeometryBiologyOperating systemDrug discoveryMachine Learning in Materials ScienceComputational Drug Discovery MethodsCatalysis and Oxidation Reactions