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Author

Cheng Wang

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Aug 2026

Improving Quantum-Chemical Prediction of 19F NMR Chemical Shifts via Machine Learning

A machine-learning-assisted framework to improve quantum-chemical prediction of 19F NMR chemical shifts by using machine learning to diagnose and correct subset-dependent limitations in the shielding-shift relationship within a practical quantum-chemical workflow is developed.

Dongdong Chen, Yuan-Xiang Ye, Yijie Zhu et al. · 0 citations