3D Molecule Generation on GEOM-Drugs
99.9Atom. StabilityCanonFlow w/ OT anneal
Evaluation results
| Method | Links | ||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| CanonFlow w/ OT annealNFE=1002026.02 | 99.9 | 98.4 | 95.9 | — | 99.7 | — | — | — | — | — | — | — | — | — | — | — | 100 | — | |
| EQGAT_discTraining Epochs=800, fine-tuned=true, additional-features=true2023.09 | 99.84 | 95.01 | 88.42 | 96.71 | 99.82 | 88.96 | 87.62 | 0.114 | 0.0291 | 0.024 | 0.009 | 0.002 | 0.62 | — | — | — | — | — | |
| EQGAT_discTraining Epochs=800, fine-tuned=false, additional-features=true2023.09 | 99.83 | 94.51 | 87.89 | 96.36 | 99.82 | 88.98 | 88.38 | 0.114 | 0.0288 | 0.0242 | 0.0085 | 0.005 | 0.65 | — | — | — | — | — | |
| EQGAT_discTraining Epochs=800, fine-tuned=true, additional-features=false2023.09 | 99.81 | 93.92 | 88.04 | 96.57 | 99.84 | 89.05 | 87.58 | 0.113 | 0.0302 | 0.024 | 0.012 | 0.001 | 0.79 | — | — | — | — | — | |
| MiDiNFE=5002026.02 | 99.8 | 91.6 | 77.8 | — | 100 | — | — | — | — | — | — | — | — | — | — | — | 100 | — | |
| EQGAT-diffNFE=5002026.02 | 99.8 | 93.4 | 94.6 | — | 99.9 | — | — | — | — | — | — | — | — | — | — | — | 100 | — | |
| SemlaFlow w/ OTNFE=1002026.02 | 99.8 | 97.3 | 93.9 | — | 99.6 | — | — | — | — | — | — | — | — | — | — | — | 100 | — | |
| Canon. SemlaFlow w/ OT annealNFE=1002026.02 | 99.8 | 98.1 | 95 | — | 99.7 | — | — | — | — | — | — | — | — | — | — | — | 100 | — | |
| EQGAT_discTraining Epochs=800, fine-tuned=false, additional-features=false2023.09 | 99.79 | 93.11 | 85.86 | 96.32 | 99.82 | 89.03 | 87.66 | 0.114 | 0.0302 | 0.0244 | 0.0118 | 0.0056 | 0.83 | — | — | — | — | — | |
| MiDi2023.09 | 99.7 | 89.7 | 70.5 | 88.76 | 100 | — | — | — | 0.0511 | 0.0244 | 0.0248 | 0.002 | 1.73 | — | — | — | — | — | |
| FlowMolNFE=1002026.02 | 99 | 67.5 | 51.2 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| EDM2023.09 | 97.8 | 40.3 | 87.8 | 41.4 | 100 | — | — | — | 0.212 | 0.048 | 0.285 | 0.002 | 6.23 | — | — | — | — | — | |
| Elignbase_model=EDM, reward_model=UMA-1p1-M2026.01 | 87.94 | — | 99.4 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| RLPFbase_model=EDM, reward=xTB, algorithm=PPO2026.01 | 87.52 | — | 99.2 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| EDN2026.01 | 87 | — | 92.9 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| Data (Ground Truth)2026.01 | 86.5 | — | 99.9 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| EAD2026.03 | 86.3 | — | 99.1 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GeoBFN2026.01 | 85.6 | — | 92.08 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| UniGEM2026.01 | 85.1 | — | 98.4 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| UniGEM2026.03 | 85.1 | — | 98.4 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GeoLDM2026.01 | 84.4 | — | 99.3 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GeoLDM2026.03 | 84.4 | — | 99.3 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| EDM-BRIDGE2026.01 | 82.4 | — | 91.9 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| EDM-Bridge2026.03 | 82.4 | — | 92.8 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| EDM2026.01 | 81.3 | — | 91.9 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| EDM2026.03 | 81.3 | — | 92.6 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GDM2026.03 | 77.7 | — | 91.8 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| ACTFLOWModel Type=Continued pre-training2026.06 | — | — | — | — | — | 303.1 | — | — | — | — | — | — | — | — | — | — | — | 144.3 | |
| EDM*Steps=502025.06 | — | — | — | — | — | — | — | — | — | — | — | — | — | 10.5 | 134.2 | — | — | — | |
| EDM*Steps=1002025.06 | — | — | — | — | — | — | — | — | — | — | — | — | — | 8 | 110.9 | — | — | — | |
| EDM*Steps=2502025.06 | — | — | — | — | — | — | — | — | — | — | — | — | — | 6.7 | 98.9 | — | — | — | |
| EDM*Steps=5002025.06 | — | — | — | — | — | — | — | — | — | — | — | — | — | 6.4 | 95.3 | — | — | — | |
| EDM*Steps=10002025.06 | — | — | — | — | — | — | — | — | — | — | — | — | — | 6.2 | 92.9 | — | — | — | |
| EDM*Steps=2502026.01 | — | 85.4 | — | — | — | — | — | — | — | — | — | — | — | — | — | 61.4 | — | — | |
| ENDSteps=502025.06 | — | — | — | — | — | — | — | — | — | — | — | — | — | 5.9 | 86.3 | — | — | — | |
| ENDSteps=1002025.06 | — | — | — | — | — | — | — | — | — | — | — | — | — | 4.5 | 67.9 | — | — | — | |
| ENDSteps=2502025.06 | — | — | — | — | — | — | — | — | — | — | — | — | — | 3.5 | 58.9 | — | — | — | |
| ENDSteps=5002025.06 | — | — | — | — | — | — | — | — | — | — | — | — | — | 3.3 | 56.4 | — | — | — | |
| ENDSteps=10002025.06 | — | — | — | — | — | — | — | — | — | — | — | — | — | 3 | 55 | — | — | — | |
| ENDSteps=1002026.01 | — | 87.2 | — | — | — | — | — | — | — | — | — | — | — | — | — | 73.7 | — | — | |
| EQUIFM2026.01 | — | 84.1 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GEOBFNSteps=10002026.01 | — | 85.6 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| GEOLDMSteps=10002025.06 | — | — | — | — | — | — | — | — | — | — | — | — | — | 10.6 | 133.5 | — | — | — | |
| GEOLDMSteps=10002026.01 | — | 84.4 | — | — | — | — | — | — | — | — | — | — | — | — | — | 45.8 | — | — | |
| MOTIFLOWSteps=1002026.01 | — | 95 | — | — | — | — | — | — | — | — | — | — | — | — | — | 81.2 | — | — | |
| Pre-trainedModel Type=Baseline2026.06 | — | — | — | — | — | 255.03 | — | — | — | — | — | — | — | — | — | — | — | 35.89 | |
| REC-FModel Type=Recursive self-generation baseline2026.06 | — | — | — | — | — | 284.3 | — | — | — | — | — | — | — | — | — | — | — | 89.33 | |
| REC-NFModel Type=Recursive self-generation baseline2026.06 | — | — | — | — | — | 267.1 | — | — | — | — | — | — | — | — | — | — | — | 44.67 |