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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
RSC
2022
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| Materias: | |
| 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 |