Leveraging 2D molecular graph pretraining for improved 3D conformer generation with graph neural networks
Kumail Alhamoud, Yasir Ghunaim, Abdulelah S. Alshehri, Guohao Li, Bernard Ghanem, Fengqi You
Topics & Concepts
Computer scienceMolecular graphGraphArtificial intelligenceConformational isomerismArtificial neural networkMolecular dynamicsDeep learningMachine learningCheminformaticsTheoretical computer scienceComputational chemistryChemistryMoleculeOrganic chemistryMachine Learning in Materials ScienceComputational Drug Discovery MethodsProtein Structure and Dynamics