Predicting the HOMO-LUMO gap of benzenoid polycyclic hydrocarbons via interpretable machine learning
Fengru Zheng, Zhiwen Zhu, Jiayi Lu, Yuyi Yan, Hao Jiang, Qiang Sun
Topics & Concepts
HOMO/LUMOComputer scienceBenzeneToolboxProperty (philosophy)ChemistryMoleculeOrganic chemistryEpistemologyPhilosophyProgramming languageMachine Learning in Materials ScienceComputational Drug Discovery MethodsConducting polymers and applications