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Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction
[Image: see text] Organic synthesis is one of the key stumbling blocks in medicinal chemistry. A necessary yet unsolved step in planning synthesis is solving the forward problem: Given reactants and reagents, predict the products. Similar to other work, we treat reaction prediction as a machine tran...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6764164/ https://www.ncbi.nlm.nih.gov/pubmed/31572784 http://dx.doi.org/10.1021/acscentsci.9b00576 |