Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks

[Image: see text] Finding synthesis routes for molecules of interest is essential in the discovery of new drugs and materials. To find such routes, computer-assisted synthesis planning (CASP) methods are employed, which rely on a single-step model of chemical reactivity. In this study, we introduce...

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Detalles Bibliográficos
Autores principales: Seidl, Philipp, Renz, Philipp, Dyubankova, Natalia, Neves, Paulo, Verhoeven, Jonas, Wegner, Jörg K., Segler, Marwin, Hochreiter, Sepp, Klambauer, Günter
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9092346/
https://www.ncbi.nlm.nih.gov/pubmed/35034452
http://dx.doi.org/10.1021/acs.jcim.1c01065

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9092346/
https://www.ncbi.nlm.nih.gov/pubmed/35034452
http://dx.doi.org/10.1021/acs.jcim.1c01065

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