Assigning stereochemistry to single diastereoisomers by GIAO NMR calculation: the DP4 probability.

By Steven G. Smith, J. Goodman. Journal of the American Chemical Society, 2010

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Artificial Intelligence For Natural Product Drug Discovery (2023, background): “…the NMR spectra of complex mixtures, and DP4-AI, which combines quantum chemistry-based theoretical calculations of NMR shifts with a Bayesian approach that assigns correctness probabilities to candidate structures, and with objective model selection for picking peaks and reducing noise 50,51 .”
Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts. (2015, methodology): “Compounds 73-80 were included in the original work of Smith and Goodman, 10 whereas compounds 81-90 were taken from recent publications.”