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Exploring Chemical Reaction Space with Reaction Difference Fingerprints and Parametric t-SNE

[Image: see text] Humans prefer visual representations for the analysis of large databases. In this work, we suggest a method for the visualization of the chemical reaction space. Our technique uses the t-SNE approach that is parameterized using a deep neural network (parametric t-SNE). We demonstra...

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Detalles Bibliográficos
Autores principales: Andronov, Mikhail, Fedorov, Maxim V., Sosnin, Sergey
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8600617/
https://www.ncbi.nlm.nih.gov/pubmed/34805702
http://dx.doi.org/10.1021/acsomega.1c04778