From spectra to structure and back: PRISM, a bidirectional NMR foundation model

This collection comprises the complete set of trained model weights and curated NMR datasets used in the study. The molecular structure-to-spectrum prediction models are provided as mol2spec_C13_best.pt and mol2spec_H1_best.pt , corresponding to the ¹³C and ¹H NMR prediction tasks respectively, while the inverse spectrum-to-structure model is supplied as spec2mol_best.pt . The underlying data is contained in df_C_H_merged_NMR_unique.csv , a unique-entry table merging ¹H and ¹³C chemical shift assignments, which is partitioned into the standard train.csv , val.csv, and test.csv splits used for model training, validation, and evaluation.