Carbon-based molecular properties efficiently predicted by deep learning-based quantum chemical simulation with large language models
Haoyu Wang, Bin Chen, Hangling Sun, Yuxuan Zhang
Topics & Concepts
Quantum chemicalComputer scienceArtificial intelligenceNatural language processingChemistryMoleculeOrganic chemistryMachine Learning in Materials ScienceComputational Drug Discovery MethodsProtein Structure and Dynamics