Molecular Property Prediction on TDC ADMET (test)
1.33Avg Rank (Abs)DRUGSAGE
Evaluation results
| Method | Links | ||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| DRUGSAGEExpl.=✓, Mem.=✓2026.05 | 1.33 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 1 | 2.67 | 3 | 1.75 | 1.95 | 92.9 | 0.4545 | |
| DRUGSAGE-anchor modeExpl.=✗, Mem.=✓2026.05 | 2.17 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 3 | 2.67 | 3 | 2.5 | 2.59 | 87.5 | 0.3182 | |
| TDC Leaderboard Official2026.05 | 2.83 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 5.33 | 3.17 | 2.33 | 3 | 3.23 | 87.8 | 0.0909 | |
| ShinkaEvolveExpl.=✗, Mem.=✓2026.05 | 5.33 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 4 | 5.33 | 5.33 | 4.25 | 4.95 | 73.1 | 0 | |
| AutoresearchExpl.=✗, Mem.=✓2026.05 | 5.67 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 4.67 | 4.17 | 4.33 | 5 | 4.82 | 74.1 | 0.0909 | |
| Claude CodeExpl.=✓, Mem.=✓2026.05 | 7.17 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 5.67 | 6.67 | 5 | 7.75 | 6.64 | 64.6 | 0 | |
| STELLAExpl.=✓, Mem.=✓2026.05 | 7.33 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 8 | 8.67 | 7.67 | 7 | 7.77 | 55 | 0.0455 | |
| MLEvolveExpl.=✓, Mem.=✓2026.05 | 7.5 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 7.67 | 6.83 | 8.67 | 8.25 | 7.64 | 56.7 | 0 | |
| AIRA-dojoExpl.=✓, Mem.=✓2026.05 | 7.83 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 8 | 8 | 7 | 6.75 | 7.59 | 61.5 | 0 | |
| AgentomicsExpl.=✓, Mem.=✓2026.05 | 8.17 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 8 | 8.67 | 8.67 | 8.75 | 8.45 | 54.4 | 0 | |
| BiomniExpl.=✓, Mem.=✗2026.05 | 10.5 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 10.67 | 9.17 | 11 | 10.75 | 10.27 | 7.6 | 0 | |
| AttentiveFPNote=Current Top 12022.04 | — | — | — | — | — | — | 77.6 | — | — | — | 74.9 | 64.6 | 85.1 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| AttrMaskingNote=Current Top 12022.04 | — | — | 97.8 | 92.9 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 84.2 | 91.9 | — | — | — | — | — | — | — | |
| CNNNote=Current Top 12022.04 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 66.2 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| ContextPredNote=Current Top 12022.04 | — | — | — | — | — | 0.535 | — | 89.7 | — | — | — | — | — | — | — | — | — | 0.439 | — | — | — | — | — | — | — | — | — | — | — | — | |
| Morgan + MLPNote=Current Top 12022.04 | — | — | — | — | — | — | — | — | — | — | — | — | — | 38 | — | — | 0.329 | — | — | 0.649 | — | — | — | — | — | — | — | — | — | — | |
| NeuralFPNote=Current Top 12022.04 | — | — | — | — | — | — | — | — | 9.292 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| RDKit2D + MLPNote=Current Top 12022.04 | — | 39.3 | — | — | 67.2 | — | — | — | — | 0.561 | — | — | — | — | 67.7 | — | — | — | 0.586 | — | 84.1 | — | — | — | — | — | — | — | — | — | |
| XGBoostData Split=80% training / 20% test, Validation Protocol=5-fold cross validation, Search Strategy=Randomized grid search CV2022.04 | — | 28.8 | 98.7 | 91.1 | 70 | 0.533 | 72.7 | 90.5 | 8.251 | 0.612 | 79.4 | 72.1 | 87.7 | 38.7 | 64.8 | 68 | 0.396 | 0.42 | 0.587 | 0.602 | 80.6 | 85.9 | 93.3 | — | — | — | — | — | — | — |