Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES

Inverse design allows the generation of molecules with desirable physical quantities using property optimization. Deep generative models have recently been applied to tackle inverse design, as they possess the ability to optimize molecular properties directly through structure modification using gra...

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Detalles Bibliográficos
Autores principales: Nigam, AkshatKumar, Pollice, Robert, Krenn, Mario, Gomes, Gabriel dos Passos, Aspuru-Guzik, Alán
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8153210/
https://www.ncbi.nlm.nih.gov/pubmed/34123336
http://dx.doi.org/10.1039/d1sc00231g

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8153210/
https://www.ncbi.nlm.nih.gov/pubmed/34123336
http://dx.doi.org/10.1039/d1sc00231g

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