SELFIES and the future of molecular string representations

Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include the prediction of properties, the discovery of new reaction pathways, or the design of new molecules. The machine needs...

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Detalles Bibliográficos
Autores principales: Krenn, Mario, Ai, Qianxiang, Barthel, Senja, Carson, Nessa, Frei, Angelo, Frey, Nathan C., Friederich, Pascal, Gaudin, Théophile, Gayle, Alberto Alexander, Jablonka, Kevin Maik, Lameiro, Rafael F., Lemm, Dominik, Lo, Alston, Moosavi, Seyed Mohamad, Nápoles-Duarte, José Manuel, Nigam, AkshatKumar, Pollice, Robert, Rajan, Kohulan, Schatzschneider, Ulrich, Schwaller, Philippe, Skreta, Marta, Smit, Berend, Strieth-Kalthoff, Felix, Sun, Chong, Tom, Gary, Falk von Rudorff, Guido, Wang, Andrew, White, Andrew D., Young, Adamo, Yu, Rose, Aspuru-Guzik, Alán
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2022
Materias:
Perspective
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9583042/
https://www.ncbi.nlm.nih.gov/pubmed/36277819
http://dx.doi.org/10.1016/j.patter.2022.100588

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9583042/
https://www.ncbi.nlm.nih.gov/pubmed/36277819
http://dx.doi.org/10.1016/j.patter.2022.100588

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