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

TSAI, Y. H.; AMICHETTI, M. ; ZANARDI, M. M.; GRIMSON, R.; HERNÁNDEZ DARANAS, A.; SAROTTI, A.M.*

ORGANIC LETTERS

AMER CHEMICAL SOC

Lugar: Washington; Año: 2022 vol. 24 p. 7487 - 7491

1523-7060

A new tool, ML-J-DP4, provides an efficient and6 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.