Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES
Esben Jannik Bjerrum, Christian Margreitter, Thomas Blaschke, Simona Kolarova, Raquel López-Ríos de Castro
Topics & Concepts
Reinforcement learningComputer scienceSimilarity (geometry)Artificial intelligenceSet (abstract data type)Function (biology)Machine learningReinforcementGenerative grammarEngineeringImage (mathematics)Structural engineeringEvolutionary biologyBiologyProgramming languageComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics