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A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings
[Image: see text] Co-crystals are a highly interesting material class as varying their components and stoichiometry in principle allows tuning supramolecular assemblies toward desired physical properties. The in silico prediction of co-crystal structures represents a daunting task, however, as they...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9281391/ https://www.ncbi.nlm.nih.gov/pubmed/35709378 http://dx.doi.org/10.1021/acs.jctc.2c00343 |