Structure-aware conditional variational auto-encoder for constrained molecule optimization
Junchi Yu, Tingyang Xu, Yu Rong, Junzhou Huang, Ran He
Topics & Concepts
Computer scienceEncoderMoleculeMolecular graphTopology (electrical circuits)Biological systemAlgorithmGraphTheoretical computer scienceMathematicsChemistryCombinatoricsOperating systemOrganic chemistryBiologyComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics