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Machine learning meets volcano plots: computational discovery of cross-coupling catalysts

The application of modern machine learning to challenges in atomistic simulation is gaining attraction. We present new machine learning models that can predict the energy of the oxidative addition process between a transition metal complex and a substrate for C–C cross-coupling reactions. In turn, t...

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Foilsithe in:Chem Sci
Main Authors: Meyer, Benjamin, Sawatlon, Boodsarin, Heinen, Stefan, von Lilienfeld, O. Anatole, Corminboeuf, Clémence
Formáid: Artigo
Teanga:Inglês
Foilsithe: Royal Society of Chemistry 2018
Ábhair:
Rochtain Ar Líne:https://ncbi.nlm.nih.gov/pmc/articles/PMC6137445/
https://ncbi.nlm.nih.gov/pubmed/30310627
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c8sc01949e
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