INVESTIGADORES
GRIMSON Rafael
artículos
Título:
ML- J-DP4: An Integrated Quantum Mechanics-Machine Learning Approach for Ultrafast NMR Structural Elucidation
Autor/es:
TSAI, YI-HSUAN; AMICHETTI, MILAGROS; ZANARDI, MARÍA MARTA; GRIMSON, RAFAEL; DARANAS, ANTONIO HERNANDEZ; SAROTTI, ARIEL M.
Revista:
ORGANIC LETTERS
Editorial:
AMER CHEMICAL SOC
Referencias:
Año: 2022
ISSN:
1523-7060
Resumen:
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.
