| de-novo-molecule-generation-from-ms-ms | Random chemical generation | #1 | Top-1 Accuracy: 0.00Top-1 MCES: 28.59Top-1 Tanimoto: 0.07… |
| de-novo-molecule-generation-from-ms-ms | SELFIES Transformer | #2 | Top-1 Accuracy: 0.00Top-1 MCES: 33.28Top-1 Tanimoto: 0.10… |
| de-novo-molecule-generation-from-ms-ms | SMILES Transformer | #3 | Top-1 Accuracy: 0.00Top-1 MCES: 53.80Top-1 Tanimoto: 0.07… |
| de-novo-molecule-generation-from-ms-ms-1 | Random chemical generation | #3 | Top-1 Accuracy: 0.00Top-1 MCES: 21.11Top-1 Tanimoto: 0.08… |
| de-novo-molecule-generation-from-ms-ms-1 | SELFIES Transformer | #4 | Top-1 Accuracy: 0.00Top-1 MCES: 38.88Top-1 Tanimoto: 0.08… |
| de-novo-molecule-generation-from-ms-ms-1 | SMILES Transformer | #5 | Top-1 Accuracy: 0.00Top-1 MCES: 79.39Top-1 Tanimoto: 0.03… |
| molecule-retrieval-from-ms-ms-spectrum-bonus | MIST | #1 | Hit rate @ 1: 9.57Hit rate @ 5: 22.11Hit rate @ 20: 41.12… |
| molecule-retrieval-from-ms-ms-spectrum-bonus | DeepSets + Fourier features | #2 | Hit rate @ 1: 6.56Hit rate @ 5: 16.46Hit rate @ 20: 33.46… |
| molecule-retrieval-from-ms-ms-spectrum-bonus | Fingerprint FFN | #3 | Hit rate @ 1: 5.09Hit rate @ 5: 14.69Hit rate @ 20: 31.97… |
| molecule-retrieval-from-ms-ms-spectrum-bonus | DeepSets | #4 | Hit rate @ 1: 4.42Hit rate @ 5: 14.46Hit rate @ 20: 30.76… |
| molecule-retrieval-from-ms-ms-spectrum-bonus | Random | #5 | Hit rate @ 1: 3.06Hit rate @ 5: 11.35Hit rate @ 20: 27.74… |
| molecule-retrieval-from-ms-ms-spectrum-on-massspecgym | MIST | #1 | Hit rate @ 1: 14.64Hit rate @ 5: 34.87Hit rate @ 20: 59.15… |
| molecule-retrieval-from-ms-ms-spectrum-on-massspecgym | DeepSets + Fourier features | #2 | Hit rate @ 1: 5.24Hit rate @ 5: 12.58Hit rate @ 20: 28.21… |
| molecule-retrieval-from-ms-ms-spectrum-on-massspecgym | Fingerprint FFN | #3 | Hit rate @ 1: 2.54Hit rate @ 5: 7.59Hit rate @ 20: 20.00… |
| molecule-retrieval-from-ms-ms-spectrum-on-massspecgym | DeepSets | #4 | Hit rate @ 1: 1.47Hit rate @ 5: 6.21Hit rate @ 20: 19.23… |
| molecule-retrieval-from-ms-ms-spectrum-on-massspecgym | Random | #5 | Hit rate @ 1: 0.37Hit rate @ 5: 2.01Hit rate @ 20: 8.22… |
| ms-ms-spectrum-simulation-bonus-chemical | FraGNNet | #1 | Hit Rate @ 1: 31.93Hit Rate @ 5: 63.20Hit Rate @ 20: 82.70 |
| ms-ms-spectrum-simulation-bonus-chemical | FFN Fingerprint | #2 | Hit Rate @ 1: 7.62Hit Rate @ 5: 22.70Hit Rate @ 20: 44.12 |
| ms-ms-spectrum-simulation-bonus-chemical | GNN | #3 | Hit Rate @ 1: 3.63Hit Rate @ 5: 13.55Hit Rate @ 20: 33.77 |
| ms-ms-spectrum-simulation-bonus-chemical | Precursor m/z | #4 | Hit Rate @ 1: 2.09Hit Rate @ 5: 8.52Hit Rate @ 20: 22.65 |
| ms-ms-spectrum-simulation-on-massspecgym | FraGNNet | #1 | Cosine Similarity: 0.52Jensen-Shannon Similarity: 0.47… |
| ms-ms-spectrum-simulation-on-massspecgym | FFN Fingerprint | #2 | Cosine Similarity: 0.25Jensen-Shannon Similarity: 0.24… |
| ms-ms-spectrum-simulation-on-massspecgym | GNN | #3 | Cosine Similarity: 0.19Jensen-Shannon Similarity: 0.20… |
| ms-ms-spectrum-simulation-on-massspecgym | Precursor m/z | #4 | Cosine Similarity: 0.15Jensen-Shannon Similarity: 0.15… |