ML-<i>J</i>-DP4: An Integrated Quantum Mechanics-Machine Learning Approach for Ultrafast NMR Structural Elucidation
Yi‐Hsuan Tsai, Milagros Amichetti, Marı́a M. Zanardi, Rafael Grimson, Antonio Hernández Daranas, Ariel M. Sarotti
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.
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