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MassSpecGym: A benchmark for the discovery and identification of molecules Roman Bushuiev
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.
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GraphNeuralNetworkswithLocalGraph Parameters
Two graphsG1 and H1 and verticesv and w that cannot be distinguished byWL (and thus any MPNN)areshowninFig.1.
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