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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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Bibliografiske detaljer
Udgivet i:J Chem Inf Model
Main Authors: Kammeraad, Joshua A., Goetz, Jack, Walker, Eric A., Tewari, Ambuj, Zimmerman, Paul M.
Format: Artigo
Sprog:Inglês
Udgivet: 2020
Fag:
Online adgang: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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