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Reaction performance prediction with an extrapolative and interpretable graph model based on chemical knowledge
Accurate prediction of reactivity and selectivity provides the desired guideline for synthetic development. Due to the high-dimensional relationship between molecular structure and synthetic function, it is challenging to achieve the predictive modelling of synthetic transformation with the required...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10272164/ https://www.ncbi.nlm.nih.gov/pubmed/37322041 http://dx.doi.org/10.1038/s41467-023-39283-x |