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Multistep retrosynthesis combining a disconnection aware triple transformer loop with a route penalty score guided tree search
Computer-aided synthesis planning (CASP) aims to automatically learn organic reactivity from literature and perform retrosynthesis of unseen molecules. CASP systems must learn reactions sufficiently precisely to propose realistic disconnections, while avoiding overfitting to leave room for diverse o...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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The Royal Society of Chemistry
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10510629/ https://www.ncbi.nlm.nih.gov/pubmed/37736648 http://dx.doi.org/10.1039/d3sc01604h |