Reliable Molecular Retrieval from Mass Spectra using Conformal Prediction
Morteza Rakhshaninejad, Gaetan De Waele, Mira Jürgens, Willem Waegeman
This paper applies conformal prediction to molecular retrieval from mass spectra, producing reliable, spectrum-specific candidate sets with controlled reliability.
Journal of Chemical Information and Modeling · May 11, 2026Peer-reviewedBioinformatics