A smile is all you need: predicting limiting activity coefficients from SMILES with natural language processing

The knowledge of mixtures’ phase equilibria is crucial in nature and technical chemistry. Phase equilibria calculations of mixtures require activity coefficients. However, experimental data on activity coefficients are often limited due to the high cost of experiments. For an accurate and efficient...

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Detalles Bibliográficos
Autores principales: Winter, Benedikt, Winter, Clemens, Schilling, Johannes, Bardow, André
Formato: Online Artículo Texto
Lenguaje:English
Publicado: RSC 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9721150/
https://www.ncbi.nlm.nih.gov/pubmed/36561987
http://dx.doi.org/10.1039/d2dd00058j

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9721150/
https://www.ncbi.nlm.nih.gov/pubmed/36561987
http://dx.doi.org/10.1039/d2dd00058j

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