Relating molecular descriptors to frontier orbital energy levels, singlet and triplet excited states of fused tricyclics using machine learning
Kai Lin Woon, Zhao Xian Chong, Azhar Ariffin, Chee Seng Chan
Topics & Concepts
HOMO/LUMOMolecular orbitalSinglet stateExcited stateArtificial neural networkMolecular descriptorArtificial intelligenceMoleculeChemistryMachine learningComputer scienceComputational chemistryTopology (electrical circuits)PhysicsMathematicsAtomic physicsQuantum mechanicsQuantitative structure–activity relationshipCombinatoricsMachine Learning in Materials ScienceComputational Drug Discovery MethodsMolecular Junctions and Nanostructures