Cargando…

Human-in-the-loop assisted de novo molecular design

A de novo molecular design workflow can be used together with technologies such as reinforcement learning to navigate the chemical space. A bottleneck in the workflow that remains to be solved is how to integrate human feedback in the exploration of the chemical space to optimize molecules. A human...

Descripción completa

Detalles Bibliográficos
Autores principales: Sundin, Iiris, Voronov, Alexey, Xiao, Haoping, Papadopoulos, Kostas, Bjerrum, Esben Jannik, Heinonen, Markus, Patronov, Atanas, Kaski, Samuel, Engkvist, Ola
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9795720/
https://www.ncbi.nlm.nih.gov/pubmed/36578043
http://dx.doi.org/10.1186/s13321-022-00667-8