Molecule retrieval from MS/MS spectrum (bonus chemical formulae)
1개 벤치마크 · 논문 2편 · 이 태스크의 논문 보기 →
Benchmarks
MassSpecGym
결과 8개
Most implemented
MassSpecGym: A benchmark for the discovery and identification of molecules
2024-10-30 · 구현 1개
Papers
JESTR: Joint Embedding Space Technique for Ranking Candidate Molecules for the Annotation of Untargeted Metabolomics Data
2024-11-18
· Apurva Kalia, Yan Zhou Chen, Dilip Krishnan, Soha Hassoun
Motivation: A major challenge in metabolomics is annotation: assigning molecular structures to mass spectral fragmentation patterns. Despite recent advances in molecule-to-spectra and in spectra-to-molecular fingerprint …
Molecule retrieval from MS/MS spectrumMolecule retrieval from MS/MS spectrum (bonus chemical formulae)MassSpecGym: 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