Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

[Image: see text] We report a method to convert discrete representations of molecules to and from a multidimensional continuous representation. This model allows us to generate new molecules for efficient exploration and optimization through open-ended spaces of chemical compounds. A deep neural net...

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Detalles Bibliográficos
Autores principales: Gómez-Bombarelli, Rafael, Wei, Jennifer N., Duvenaud, David, Hernández-Lobato, José Miguel, Sánchez-Lengeling, Benjamín, Sheberla, Dennis, Aguilera-Iparraguirre, Jorge, Hirzel, Timothy D., Adams, Ryan P., Aspuru-Guzik, Alán
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5833007/
https://www.ncbi.nlm.nih.gov/pubmed/29532027
http://dx.doi.org/10.1021/acscentsci.7b00572

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5833007/
https://www.ncbi.nlm.nih.gov/pubmed/29532027
http://dx.doi.org/10.1021/acscentsci.7b00572

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