Group SELFIES: a robust fragment-based molecular string representation
Austin H. Cheng, Andy Cai, Santiago Miret, Gustavo Malkomes, Mariano Phielipp, Alán Aspuru‐Guzik
Abstract
Group SELFIES is a molecular string representation that incorporates tokens which represent substructures while maintaining robustness, which improves the performance of molecular generative models.
Topics & Concepts
Robustness (evolution)Computer scienceRepresentation (politics)Fragment (logic)Generative modelGenerative grammarTheoretical computer scienceArtificial intelligenceChemistryAlgorithmBiochemistryGenePolitical scienceLawPoliticsComputational Drug Discovery MethodsMachine Learning in Materials ScienceChemical Synthesis and Analysis