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MassSpecGym: A benchmark for the discovery and identification of molecules Roman Bushuiev

Neural Information Processing Systems

Despite decades of progress in machine learning applications for predicting molecular structures from MS/MS spectra, the development of new methods is severely hindered by the lack of standard datasets and evaluation protocols. To address this problem, we propose MassSpecGym - the first comprehensive benchmark for the discovery and identification of molecules from MS/MS data.









233ff375b9795cd890f78a1f64459b8d-Paper-Conference.pdf

Neural Information Processing Systems

For example, back-door criterion (BD) (Pearl, 1995) isasound graphical condition todetermine ifthe causal effect is expressible as a covariate adjustment.