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De novo molecule generation from MS/MS spectrum (bonus chemical formulae)
De novo molecule generation from MS/MS spectrum (bonus chemical formulae)
Papers
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Showing 1–3 of 3 papers
Title
Date
Tasks
Status
Hype
DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra
Feb 13, 2025
Decoder
De novo molecule generation from MS/MS spectrum (bonus chemical formulae)
Code
Code Available
2
MADGEN: Mass-Spec attends to De Novo Molecular generation
Jan 3, 2025
Contrastive Learning
Code
Code Available
1
MassSpecGym: A benchmark for the discovery and identification of molecules
Oct 30, 2024
De novo molecule generation from MS/MS spectrum
De novo molecule generation from MS/MS spectrum (bonus chemical formulae)
Code
Code Available
2
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Benchmark Results
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MassSpecGym
5 submissions
↑ higher is better
#
Model
Metric
Claimed
Verified
Status
1
DiffMS
Top-1 Accuracy
2.3
—
Unverified
2
Madgen
Top-1 Accuracy
1.31
—
Unverified
3
MIST + Neuraldecipher
Top-1 Accuracy
0
—
Unverified
4
MIST + MSNovelist
Top-1 Accuracy
0
—
Unverified
5
Spec2Mol
Top-1 Accuracy
0
—
Unverified
