IMPRESSION – prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc03854j

@article{Gerrard2020IMPRESSIONP,
  title={IMPRESSION – prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc03854j},
  author={Will Gerrard and Lars A. Bratholm and M. Packer and A. Mulholland and D. Glowacki and C. Butts},
  journal={Chemical Science},
  year={2020},
  volume={11},
  pages={508 - 515}
}
  • Will Gerrard, Lars A. Bratholm, +3 authors C. Butts
  • Published 2020
  • Physics, Chemistry, Medicine
  • Chemical Science
  • The IMPRESSION machine learning system can predict NMR parameters for 3D structures with similar results to DFT but in seconds rather than hours. 

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