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A graph-convolutional neural network model for the prediction of chemical reactivity
We present a supervised learning approach to predict the products of organic reactions given their reactants, reagents, and solvent(s). The prediction task is factored into two stages comparable to manual expert approaches: considering possible sites of reactivity and evaluating their relative likel...
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| Pubblicato in: | Chem Sci |
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| Autori principali: | , , , , , , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
Royal Society of Chemistry
2018
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6335848/ https://ncbi.nlm.nih.gov/pubmed/30746086 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c8sc04228d |
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