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Constrained Bayesian optimization for automatic chemical design using variational autoencoders

Automatic Chemical Design is a framework for generating novel molecules with optimized properties. The original scheme, featuring Bayesian optimization over the latent space of a variational autoencoder, suffers from the pathology that it tends to produce invalid molecular structures. First, we demo...

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Detalles Bibliográficos
Autores principales: Griffiths, Ryan-Rhys, Hernández-Lobato, José Miguel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7067240/
https://www.ncbi.nlm.nih.gov/pubmed/32190274
http://dx.doi.org/10.1039/c9sc04026a