De Novo Molecule Generation From Ms Ms
评估指标
Top-1 Accuracy
Top-1 MCES
Top-1 Tanimoto
Top-10 Accuracy
Top-10 MCES
Top-10 Tanimoto
评测结果
各个模型在此基准测试上的表现结果
模型名称 | Top-1 Accuracy | Top-1 MCES | Top-1 Tanimoto | Top-10 Accuracy | Top-10 MCES | Top-10 Tanimoto | Paper Title | Repository |
|---|---|---|---|---|---|---|---|---|
| Random chemical generation | 0.00 | 28.59 | 0.07 | 0.00 | 25.72 | 0.10 | MassSpecGym: A benchmark for the discovery and identification of molecules | |
| SELFIES Transformer | 0.00 | 33.28 | 0.10 | 0.00 | 21.84 | 0.15 | MassSpecGym: A benchmark for the discovery and identification of molecules | |
| SMILES Transformer | 0.00 | 53.80 | 0.07 | 0.00 | 21.97 | 0.17 | MassSpecGym: A benchmark for the discovery and identification of molecules |
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