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

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 de novo m...

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Detalles Bibliográficos
Autores principales: Thomas, Morgan, O’Boyle, Noel M., Bender, Andreas, de Graaf, Chris
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2022
Materias:
Research
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9531503/
https://www.ncbi.nlm.nih.gov/pubmed/36192789
http://dx.doi.org/10.1186/s13321-022-00646-z

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9531503/
https://www.ncbi.nlm.nih.gov/pubmed/36192789
http://dx.doi.org/10.1186/s13321-022-00646-z

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