De novo molecule generation from MS/MS spectrum
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Benchmarks
MassSpecGym
결과 3개
Most implemented
MADGEN: Mass-Spec attends to De Novo Molecular generation
2025-01-03 · 구현 1개
MassSpecGym: A benchmark for the discovery and identification of molecules
2024-10-30 · 구현 1개
Papers
MADGEN: Mass-Spec attends to De Novo Molecular generation
2025-01-03
· Yinkai Wang, Xiaohui Chen, LiPing Liu, Soha Hassoun
The annotation (assigning structural chemical identities) of MS/MS spectra remains a significant challenge due to the enormous molecular diversity in biological samples and the limited scope of reference databases. Curre…
Contrastive LearningDe novo molecule generation from MS/MS spectrumDe novo molecule generation from MS/MS spectrum (bonus chemical formulae)+1MassSpecGym: A benchmark for the discovery and identification of molecules
2024-10-30
· Roman Bushuiev, Anton Bushuiev, Niek F. de Jonge, Adamo Young 외
The discovery and identification of molecules in biological and environmental samples is crucial for advancing biomedical and chemical sciences. Tandem mass spectrometry (MS/MS) is the leading technique for high-throughp…
De novo molecule generation from MS/MS spectrumDe novo molecule generation from MS/MS spectrum (bonus chemical formulae)Molecule retrieval from MS/MS spectrumMolecule retrieval from MS/MS spectrum (bonus chemical formulae)+2