IMPRESSION – prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy

The IMPRESSION (Intelligent Machine PREdiction of Shift and Scalar information Of Nuclei) machine learning system provides an efficient and accurate method for the prediction of NMR parameters from 3-dimensional molecular structures. Here we demonstrate that machine learning predictions of NMR param...

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Gorde:
Xehetasun bibliografikoak
Argitaratua izan da:Chem Sci
Egile Nagusiak: Gerrard, Will, Bratholm, Lars A., Packer, Martin J., Mulholland, Adrian J., Glowacki, David R., Butts, Craig P.
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: Royal Society of Chemistry 2019
Gaiak:
Chemistry
Sarrera elektronikoa:https://ncbi.nlm.nih.gov/pmc/articles/PMC7067266/
https://ncbi.nlm.nih.gov/pubmed/32190270
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c9sc03854j
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