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Models/Random chemical generation

Random chemical generation

Reported on 12 benchmarks across 2 tasks · 1 paper · 2 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 spectrumonMassSpecGym
Top-10 MCES· 2024-10-30
25.72
SOTA
MassSpecGym: A benchmark for the discovery and identification of molecules arXiv:2410.23326
De novo molecule generation from MS/MS spectrum (bonus chemical formulae)onMassSpecGym
Top-1 Tanimoto· 2024-10-30
0.08
best: 0.28 (DiffMS)
SOTA
MassSpecGym: A benchmark for the discovery and identification of molecules arXiv:2410.23326
De novo molecule generation from MS/MS spectrumonMassSpecGym
Top-1 MCES· 2024-10-30
28.59
best: 53.8 (SMILES Transformer)
MassSpecGym: A benchmark for the discovery and identification of molecules arXiv:2410.23326
De novo molecule generation from MS/MS spectrumonMassSpecGym
Top-1 Tanimoto· 2024-10-30
0.07
best: 0.1 (SELFIES Transformer)
MassSpecGym: A benchmark for the discovery and identification of molecules arXiv:2410.23326
De novo molecule generation from MS/MS spectrumonMassSpecGym
Top-10 Tanimoto· 2024-10-30
0.1
best: 0.17 (SMILES Transformer)
MassSpecGym: A benchmark for the discovery and identification of molecules arXiv:2410.23326
De novo molecule generation from MS/MS spectrum (bonus chemical formulae)onMassSpecGym
Top-1 MCES· 2024-10-30
21.11
best: 79.39 (SMILES Transformer)
MassSpecGym: A benchmark for the discovery and identification of molecules arXiv:2410.23326
De novo molecule generation from MS/MS spectrum (bonus chemical formulae)onMassSpecGym
Top-10 MCES· 2024-10-30
18.25
best: 52.13 (SMILES Transformer)
MassSpecGym: A benchmark for the discovery and identification of molecules arXiv:2410.23326
De novo molecule generation from MS/MS spectrum (bonus chemical formulae)onMassSpecGym
Top-10 Tanimoto· 2024-10-30
0.11
best: 0.39 (DiffMS)
MassSpecGym: A benchmark for the discovery and identification of molecules arXiv:2410.23326
De novo molecule generation from MS/MS spectrumonMassSpecGym
Top-1 Accuracy
0
De novo molecule generation from MS/MS spectrumonMassSpecGym
Top-10 Accuracy
0
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)