ML- J-DP4: An Integrated Quantum Mechanics-Machine Learning Approach for Ultrafast NMR Structural Elucidation

Org Lett. 2022 Oct 21;24(41):7487-7491. doi: 10.1021/acs.orglett.2c01251. Epub 2022 May 4.

Abstract

A new tool, ML-J-DP4, provides an efficient and accurate method for determining the most likely structure of complex molecules within minutes using standard computational resources. The workflow involves combining fast Karplus-type J calculations with NMR chemical shifts predictions at the cheapest HF/STO-3G level enhanced using machine learning (ML), all embedded in the J-DP4 formalism. Our ML provides accurate predictions, which compare favorably alongside with other ML methods.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Machine Learning
  • Magnetic Resonance Imaging*
  • Magnetic Resonance Spectroscopy / methods
  • Quantum Theory*