OpenCodePapers

de-novo-molecule-generation-from-ms-ms

De novo molecule generation from MS/MS spectrum
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PaperCodeTop-1 AccuracyTop-1 MCESTop-1 TanimotoTop-10 AccuracyTop-10 MCESTop-10 TanimotoModelNameReleaseDate
MassSpecGym: A benchmark for the discovery and identification of molecules✓ Link0.0028.590.070.0025.720.10Random chemical generation2024-10-30
MassSpecGym: A benchmark for the discovery and identification of molecules✓ Link0.0033.280.100.0021.840.15SELFIES Transformer2024-10-30
MassSpecGym: A benchmark for the discovery and identification of molecules✓ Link0.0053.800.070.0021.970.17SMILES Transformer2024-10-30
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