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Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
We present an extension of our Molecular Transformer model combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state of the art for predicting reactants as well as reagents, solvents...
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| Publicat a: | Chem Sci |
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| Autors principals: | , , , , , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
The Royal Society of Chemistry
2020
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8152799/ https://ncbi.nlm.nih.gov/pubmed/34122839 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c9sc05704h |
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