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What Does the Machine Learn? Knowledge Representations of Chemical Reactivity

In a departure from conventional chemical approaches, data-driven models of chemical reactions have recently been shown to be statistically successful using machine learning. These models, however, are largely black box in character and have not provided the kind of chemical insights that historical...

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Pubblicato in:J Chem Inf Model
Autori principali: Kammeraad, Joshua A., Goetz, Jack, Walker, Eric A., Tewari, Ambuj, Zimmerman, Paul M.
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2020
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC7166311/
https://ncbi.nlm.nih.gov/pubmed/32091880
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.9b00721
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