De novo molecular structure elucidation from mass spectra via flow matching
Das Paper stellt MSFlow vor, ein zweistufiges generatives Flow-Matching-Modell, das Massenspektren mit einer bis zu 14-mal höheren Genauigkeit als bisherige Methoden in molekulare Strukturen übersetzt und dabei 45 % der Spektren korrekt identifiziert.
Ghaith Mqawass (TUM School of Life Sciences Weihenstephan, Technical University of Munich, Germany, Machine Learning and Computational Sciences, Pfizer Research & Development, Berlin, Germany), Tuan Le (Machine Learning and Computational Sciences, Pfizer Research & Development, Berlin, Germany), Fabian Theis (TUM School of Life Sciences Weihenstephan, Technical University of Munich, Germany, TUM School of Computation, Information and Technology, Technical University of Munich, Germany, Institute of Computational Biology, Helmholtz Center Munich, Germany), Djork-Arné Clevert (Machine Learning and Computational Sciences, Pfizer Research & Development, Berlin, Germany)2026-03-13🤖 cs.LG