2 papers
cs.LG2026
When should we trust the annotation? Selective prediction for molecular structure retrieval from mass spectra
Mira Jürgens, Mira Jürgens, Gaetan De Waele +2
Machine learning methods for identifying molecular structures from tandem mass spectra (MS/MS) have advanced rapidly, yet current approaches still exhibit significant error rates.…
cs.LG2026
Small molecule retrieval from tandem mass spectrometry: what are we optimizing for?
Gaetan De Waele, Marek Wydmuch, Krzysztof DembczyÅski +2
One of the central challenges in the computational analysis of liquid chromatography-tandem mass spectrometry (LC-MS/MS) data is to identify the compounds underlying the output spe…