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Designing catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactions
The need for more efficient catalytic processes is ever-growing, and so are the costs associated with experimentally searching chemical space to find new promising catalysts. Despite the consolidated use of density functional theory (DFT) and other atomistic models for virtually screening molecules...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
RSC
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10259369/ https://www.ncbi.nlm.nih.gov/pubmed/37312682 http://dx.doi.org/10.1039/d2dd00125j |