MassSpecGym : a benchmark for the discovery and identification of molecules

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38th Conference on Neural Information Processing Systems (NeurIPS 2024)- (2024) p. 1-18
Auteur(s)
    Roman Bushuiev, Anton Bushuiev, Niek F. de Jonge, Adamo Young, Fleming Kretschmer, Raman Samusevich, Janne Heirman, Fei Wang, Luke Zhang, Kai Dührkop, Marcus Ludwig, Nils A. Haupt, Apurva Kalia, Corinna Brungs, Robin Schmid, Russell Greiner, Bo Wang, David Wishart, Liping Liu, Juho Rousu, Wout Bittremieux, Hannes Rost, Tytus D. Mak, Soha Hassoun, Florian Huber, Justin J.J. van der Hooft, Michael A. Stravs, Sebastian Böcker, Josef Sivic, Tomas Pluskal

Reusability report : annotating metabolite mass spectra with domain-inspired chemical formula transformers

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Nature Machine Intelligence - ISSN 2522-5839- (2024) p.