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Models/Spec2Mol

Spec2Mol

Reported on 6 benchmarks across 1 task · 2 papers · 1 SOTA

Note: results are matched by exact model name. Different papers may use the same name for different model variants.

Miscellaneous12 results

De novo molecule generation from MS/MS spectrum (bonus chemical formulae)onMassSpecGym
Top-10 Tanimoto· 2025-01-03
0.28
best: 0.39 (DiffMS)
SOTA
MADGEN: Mass-Spec attends to De Novo Molecular generation arXiv:2501.01950
De novo molecule generation from MS/MS spectrum (bonus chemical formulae)onMassSpecGym
Top-1 MCES· 2025-02-13
37.76
best: 79.39 (SMILES Transformer)
DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra arXiv:2502.09571
De novo molecule generation from MS/MS spectrum (bonus chemical formulae)onMassSpecGym
Top-1 Tanimoto· 2025-02-13
0.12
best: 0.28 (DiffMS)
DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra arXiv:2502.09571
De novo molecule generation from MS/MS spectrum (bonus chemical formulae)onMassSpecGym
Top-10 MCES· 2025-02-13
29.4
best: 52.13 (SMILES Transformer)
DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra arXiv:2502.09571
De novo molecule generation from MS/MS spectrum (bonus chemical formulae)onMassSpecGym
Top-10 Tanimoto· 2025-02-13
0.16
best: 0.39 (DiffMS)
DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra arXiv:2502.09571
De novo molecule generation from MS/MS spectrum (bonus chemical formulae)onMassSpecGym
Top-1 MCES· 2025-01-03
45.89
best: 79.39 (SMILES Transformer)
MADGEN: Mass-Spec attends to De Novo Molecular generation arXiv:2501.01950
De novo molecule generation from MS/MS spectrum (bonus chemical formulae)onMassSpecGym
Top-1 Tanimoto· 2025-01-03
0.19
best: 0.28 (DiffMS)
MADGEN: Mass-Spec attends to De Novo Molecular generation arXiv:2501.01950
De novo molecule generation from MS/MS spectrum (bonus chemical formulae)onMassSpecGym
Top-10 MCES· 2025-01-03
32.6
best: 52.13 (SMILES Transformer)
MADGEN: Mass-Spec attends to De Novo Molecular generation arXiv:2501.01950
De novo molecule generation from MS/MS spectrum (bonus chemical formulae)onMassSpecGym
Top-1 Accuracy
0
best: 2.3 (DiffMS)
De novo molecule generation from MS/MS spectrum (bonus chemical formulae)onMassSpecGym
Top-10 Accuracy
0
best: 4.25 (DiffMS)
De novo molecule generation from MS/MS spectrum (bonus chemical formulae)onMassSpecGym
Top-1 Accuracy
0
best: 2.3 (DiffMS)
De novo molecule generation from MS/MS spectrum (bonus chemical formulae)onMassSpecGym
Top-10 Accuracy
0
best: 4.25 (DiffMS)