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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...
Gorde:
| Argitaratua izan da: | ACS Cent Sci |
|---|---|
| Egile Nagusiak: | , , , , , , |
| Formatua: | Artigo |
| Hizkuntza: | Inglês |
| Argitaratua: |
American Chemical
Society
2019
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| Sarrera elektronikoa: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6764164/ https://ncbi.nlm.nih.gov/pubmed/31572784 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acscentsci.9b00576 |
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