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The challenge of balancing model sensitivity and robustness in predicting yields: a benchmarking study of amide coupling reactions
Accurate prediction of reaction yield is the holy grail for computer-assisted synthesis prediction, but current models have failed to generalize to large literature datasets. To understand the causes and inspire future design, we systematically benchmarked the yield prediction task. We carefully cur...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10566507/ https://www.ncbi.nlm.nih.gov/pubmed/37829036 http://dx.doi.org/10.1039/d3sc03902a |