Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

Abstract A plethora of AI-based techniques now exists to conduct de novo molecule generation that can devise molecules conditioned towards a particular endpoint in the context of drug design. One popular approach is using reinforcement learning to update a recurrent neural network or language-based...

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Bibliographic Details

Published in:	Journal of Cheminformatics
Main Authors:	Morgan Thomas, Noel M. O’Boyle, Andreas Bender, Chris de Graaf
Format:	Article
Language:	English
Published:	BMC 2022-10-01
Subjects:	Artificial intelligence AI Structure-based drug design SBDD Deep learning Generative models
Online Access:	https://doi.org/10.1186/s13321-022-00646-z