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Exploring Optimal Reaction Conditions Guided by Graph Neural Networks and Bayesian Optimization
[Image: see text] The optimization of organic reaction conditions to obtain the target product in high yield is crucial to avoid expensive and time-consuming chemical experiments. Advancements in artificial intelligence have enabled various data-driven approaches to predict suitable chemical reactio...
| 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/PMC9753507/ https://www.ncbi.nlm.nih.gov/pubmed/36530311 http://dx.doi.org/10.1021/acsomega.2c05165 |