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MAGNET (Mass-spectrum Annotation via Gated-intensity Networks) is an encoder–decoder transformer that reads an electron-ionisation GC-MS spectrum and proposes the molecular structure as SMILES. Peaks enter the encoder as intensity-gated (m/z, intensity) tokens; the decoder is sampled many times and the structures are ranked by consensus frequency — how often each unique molecule is drawn. An optional molecular formula floats formula-matching candidates to the top.
The model is co-trained on simulated and real-world GC-MS data.
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ajnabiul.hoque@uni-muenster.deGlorius Group · Organic Chemistry Institute · University of Münster · Corrensstraße 36, 48149 Münster, Germany