ML-<i>J</i>-DP4: An Integrated Quantum Mechanics-Machine Learning Approach for Ultrafast NMR Structural Elucidation.

A new tool, ML-<i>J</i>-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 <i>J</i> calculations with NMR chemical shifts predictions at the cheapest HF/STO-3G level enhanced using machine learning (ML), all embedded in the <i>J</i>-DP4 formalism. Our ML provides accurate predictions, which compare favorably alongside with other ML methods.