Protein Hit Discovery on ChEMBL Proteins
95Win % (Avg Top-10, PIC 7.0)SPADE
Evaluation results
| Method | Links | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| SPADEComparison Target=XGBoost2026.05 | 95 | 94 | 91 | 68 | 24 | 20 | 61 | 80 | 75 | 34 | |
| SPADEComparison Target=XGBRegressor2026.05 | 78 | 79 | 69 | 43 | 28 | 2 | 18 | 36 | 28 | 24 | |
| SPADEComparison Target=GP-EI2026.05 | 54 | 59 | 42 | 23 | 15 | 2 | 10 | 16 | 17 | 11 | |
| SPADEEmbedding=ECFP, Comparison Target=TabPFN (MACCS)2026.05 | 42 | 46 | 49 | 45 | 43 | 1 | 8 | 11 | 28 | 36 | |
| SPADEComparison Target=TabM2026.05 | 23 | 43 | 46 | 56 | 56 | 3 | 6 | 10 | 30 | 51 | |
| SPADEComparison Target=MLP2026.05 | 18 | 33 | 60 | 54 | 41 | 0 | 3 | 7 | 27 | 33 | |
| SPADEComparison Target=GP-M2026.05 | 9 | 16 | 17 | 44 | 43 | 2 | 7 | 8 | 24 | 34 | |
| GP-PIComparison Target=SPADE2026.05 | 9 | 7 | 9 | 9 | 23 | 2 | 1 | 3 | 2 | 13 | |
| GP-MComparison Target=SPADE2026.05 | 8 | 5 | 3 | 6 | 6 | 1 | 1 | 1 | 2 | 3 | |
| GP-UCBComparison Target=SPADE2026.05 | 8 | 8 | 11 | 8 | 9 | 2 | 1 | 1 | 2 | 4 | |
| SPADEEmbedding=MACCS, Comparison Target=TabPFN (MACCS)2026.05 | 8 | 9 | 12 | 14 | 24 | 1 | 2 | 2 | 8 | 18 | |
| SPADEComparison Target=GP-UCB2026.05 | 6 | 12 | 13 | 26 | 32 | 1 | 5 | 6 | 13 | 22 | |
| TabPFNEmbedding=MACCS, Comparison Target=SPADE (MACCS)2026.05 | 5 | 5 | 8 | 9 | 4 | 1 | 2 | 2 | 4 | 0 | |
| TabMComparison Target=SPADE2026.05 | 4 | 2 | 2 | 2 | 4 | 1 | 2 | 1 | 2 | 1 | |
| MLPComparison Target=SPADE2026.05 | 3 | 5 | 6 | 6 | 15 | 0 | 3 | 2 | 5 | 10 | |
| GP-EIComparison Target=SPADE2026.05 | 2 | 3 | 7 | 8 | 22 | 2 | 3 | 2 | 5 | 15 | |
| SPADEComparison Target=GP-PI2026.05 | 2 | 9 | 13 | 18 | 21 | 1 | 2 | 6 | 13 | 13 | |
| TabPFNEmbedding=MACCS, Comparison Target=SPADE (ECFP)2026.05 | 2 | 1 | 1 | 3 | 1 | 1 | 1 | 1 | 3 | 1 | |
| XGBoostComparison Target=SPADE2026.05 | 1 | 1 | 2 | 1 | 13 | 0 | 1 | 0 | 1 | 2 | |
| XGBRegressorComparison Target=SPADE2026.05 | 1 | 0 | 2 | 4 | 10 | 0 | 0 | 1 | 2 | 7 |