St. Stephen's University

Public Database Leakage Distorts Model Rankings in Real-Spectra NMR Structure Elucidation

Abstract Sequence models that translate NMR spectra into molecular structures report up to 96% top-1 accuracy, but they are pretrained on simulated spectra and tested on public databases that can overlap those corpora. We build a leakage-controlled benchmark on nmrshiftdb2 and fi...