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A focus on simulation and machine learning as complementary tools for chemical space navigation
Computer-aided molecular design benefits from the integration of two complementary approaches: machine learning and first-principles simulation. Mohr et al. (B. Mohr, K. Shmilovich, I. S. Kleinwächter, D. Schneider, A. L. Ferguson and T. Bereau, Chem. Sci., 2022, 13, 4498–4511, https://pubs.rsc.org/...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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The Royal Society of Chemistry
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9297700/ https://www.ncbi.nlm.nih.gov/pubmed/35919730 http://dx.doi.org/10.1039/d2sc90130g |