R. Kurczab

NMR-AI: An Open Platform for NMR-Enhanced Molecular Representations and Physicochemical Property Prediction

Accurate prediction of physicochemical properties is increasingly limited by an information ceiling of structure-only molecular descriptors. Here, predicted 1H|13C NMR chemical shifts are transformed into fixed-length NMR vectors and concatenated with ECFP4 to form the hybrid spectral–structural representation SpectraP...