A conditional invertible neural network unifies forward prediction of 13C NMR spectra from structures and inverse generation of structure candidates from spectra.
Phytochemistry65(19), 2711–7 (2004)
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Reversible Deep Learning for 13C NMR in Chemoinformatics: On Structures and Spectra
A conditional invertible neural network unifies forward prediction of 13C NMR spectra from structures and inverse generation of structure candidates from spectra.