Molecular structure–redox potential relationship for organic electrode materials: density functional theory–Machine learning approach
Omar Allam, Robert Kuramshin, Zlatomir Stoichev, B.W. Cho, S.W. Lee, Seung Soon Jang
Topics & Concepts
Density functional theoryPipeline (software)Artificial intelligenceHOMO/LUMOComputer scienceMachine learningMaterials scienceMolecular descriptorEnsemble learningFeature selectionArtificial neural networkBiological systemPattern recognition (psychology)Quantitative structure–activity relationshipComputational chemistryPhysicsChemistryQuantum mechanicsMoleculeProgramming languageBiologyConducting polymers and applicationsMachine Learning in Materials ScienceElectrochemical Analysis and Applications