AI RESEARCH
When should we trust the annotation? Selective prediction for molecular structure retrieval from mass spectra
arXiv CS.LG
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ArXi:2603.10950v1 Announce Type: new Machine learning methods for identifying molecular structures from tandem mass spectra (MS/MS) have advanced rapidly, yet current approaches still exhibit significant error rates. In high-stakes applications such as clinical metabolomics and environmental screening, incorrect annotations can have serious consequences, making it essential to determine when a prediction can be trusted. We