J. Olivares-Romero

Paired Experimental 1H/13C NMR Fingerprint Prediction Under Molecule- and Scaffold-Disjoint Evaluation

Machine-learning approaches for small-molecule nuclear magnetic resonance (NMR) often rely on predicted spectra or evaluation schemes that do not fully control structural overlap between training and test data. Here, we curated 555 paired experimental 1H/13C NMR observations representing 514 canonical structures from n...