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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.





Russia-Ukraine war: List of key events, day 1,455

Al Jazeera

How the US left Ukraine exposed to Russia's winter war Will Europe use frozen Russian assets to fund war? How can Ukraine rebuild China ties? Three people were killed in a Russian drone attack on a civilian car in the city of Mykolaivka in the Kramatorsk district of Ukraine's Donetsk region, the state's emergency service said in a statement. The three people, as well as another person injured in the attack, were workers at the Sloviansk Thermal Power Station, the Kyiv Independent news outlet reported. A woman died after being injured in a Russian drone attack in Ukraine's Zaporizhia region, Governor Ivan Fedorov wrote on the Telegram messaging app.


Transformation-Invariant Learning and Theoretical Guarantees for OOD Generalization

Neural Information Processing Systems

Much remains to be understood, however, in statistical learning under distribution shifts. This paper focuses on a distribution shift setting where train and test distributions can be related by classes of (data) transformation maps.