De Novo Molecule Generation From Ms Ms 1
المقاييس
Top-1 Accuracy
Top-1 MCES
Top-1 Tanimoto
Top-10 Accuracy
Top-10 MCES
Top-10 Tanimoto
النتائج
نتائج أداء النماذج المختلفة على هذا المعيار القياسي
اسم النموذج | Top-1 Accuracy | Top-1 MCES | Top-1 Tanimoto | Top-10 Accuracy | Top-10 MCES | Top-10 Tanimoto | Paper Title | Repository |
|---|---|---|---|---|---|---|---|---|
| SMILES Transformer | 0.00 | 79.39 | 0.03 | 0.00 | 52.13 | 0.10 | MassSpecGym: A benchmark for the discovery and identification of molecules | |
| Spec2Mol | 0.00 | 37.76 | 0.12 | 0.00 | 29.40 | 0.16 | DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra | |
| MIST + Neuraldecipher | 0.00 | 33.19 | 0.14 | 0.00 | 31.89 | 0.16 | - | - |
| Madgen | 1.31 | 27.47 | 0.20 | 1.54 | 16.84 | 0.26 | MADGEN: Mass-Spec attends to De Novo Molecular generation | - |
| MIST + MSNovelist | 0.00 | 45.55 | 0.06 | 0.00 | 30.13 | 0.15 | - | - |
| DiffMS | 2.3 | 18.45 | 0.28 | 4.25 | 14.73 | 0.39 | DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra | |
| Random chemical generation | 0.00 | 21.11 | 0.08 | 0.00 | 18.25 | 0.11 | MassSpecGym: A benchmark for the discovery and identification of molecules | |
| SELFIES Transformer | 0.00 | 38.88 | 0.08 | 0.00 | 26.87 | 0.13 | MassSpecGym: A benchmark for the discovery and identification of molecules | |
| Spec2Mol | 0.00 | 45.89 | 0.19 | 0 | 32.6 | 0.28 | MADGEN: Mass-Spec attends to De Novo Molecular generation | - |
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