De novo molecule generation from MS/MS spectrum
Papers
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Benchmark Results
| # | Model | Metric | Claimed | Verified | Status |
|---|---|---|---|---|---|
| 1 | MIST | Hit rate @ 1 | 9.57 | — | Unverified |
| 2 | DeepSets + Fourier features | Hit rate @ 1 | 5.24 | — | Unverified |
| 3 | Fingerprint FFN | Hit rate @ 1 | 2.54 | — | Unverified |
| 4 | DeepSets | Hit rate @ 1 | 1.47 | — | Unverified |
| 5 | Random | Hit rate @ 1 | 0.37 | — | Unverified |
| 6 | Random chemical generation | Top-1 Accuracy | 0 | — | Unverified |
| 7 | SELFIES Transformer | Top-1 Accuracy | 0 | — | Unverified |
| 8 | SMILES Transformer | Top-1 Accuracy | 0 | — | Unverified |