De novo 3D molecule generation on QM9
100Atom Stability (2D)NExT-Mol
Evaluation results
| Method | Links | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NExT-Mol2025.12 | 100 | 0.07 | 98.9 | 100 | 96.7 | 80.2 | 0.53 | 99.2 | 94.5 | 0.879 | 99.3 | — | 0.115 | 0.0073 | 0.0002 | |
| MolSculpt2025.12 | 100 | 0.065 | 99.9 | 100 | 96.4 | 80.4 | 0.533 | 99.1 | 94.5 | 0.952 | 99.5 | 96.1 | 0.184 | 0.0029 | 0.0003 | |
| Train2025.12 | 99.9 | 0.063 | 98.8 | 98.9 | 98.9 | 0 | 0.49 | 99.2 | 94.6 | 0.877 | 99.4 | 95.3 | 0.0005 | 0.0005 | 0.0002 | |
| JODO2025.12 | 99.9 | 0.138 | 98.8 | 99 | 96 | 78 | 0.522 | 98.6 | 93.4 | 0.885 | 99.2 | 93.4 | 0.148 | 0.0121 | 0.0006 | |
| EQGAT-diff2025.12 | 99.9 | 2.088 | 97.1 | 96.5 | 95 | 89.1 | 0.482 | 95 | 70.3 | 1.52 | 98.8 | 88.8 | 0.421 | 0.0189 | 0.0012 | |
| UDM-3D2025.12 | 99.9 | 0.13 | 98.8 | 98.3 | 97.3 | 95 | 0.508 | 98.7 | 89.8 | 0.881 | 99.3 | 93.5 | 0.0704 | 0.0098 | 0.0003 | |
| JODOn=10,0002026.06 | 99.9 | 0.138 | 98.8 | 99 | 96 | — | — | — | — | 0.885 | 99.2 | 93.4 | — | — | — | |
| EQGAT-diffn=10,0002026.06 | 99.9 | 2.088 | 97.1 | 96.5 | 95 | — | — | — | — | 1.52 | 98.8 | 88.8 | — | — | — | |
| UDM-3Dn=10,0002026.06 | 99.9 | 0.13 | 98.8 | 98.3 | 97.3 | — | — | — | — | 0.881 | 99.3 | 93.5 | — | — | — | |
| MiDi2025.12 | 99.8 | 0.187 | 97.6 | 98 | 95.4 | 76.9 | 0.501 | 97.9 | 88.2 | 1.1 | 98.3 | 84.2 | 0.896 | 0.0208 | 0.0008 | |
| MiDin=10,0002026.06 | 99.8 | 0.187 | 97.6 | 98 | 95.4 | — | — | — | — | 1.1 | 98.3 | 84.2 | — | — | — | |
| CDGS2025.12 | 99.7 | 0.798 | 95.1 | 95.1 | 93.6 | 86 | 0.493 | 97.3 | 78.4 | — | — | — | — | — | — | |
| CDGSn=10,0002026.06 | 99.7 | 0.798 | 95.1 | 93.6 | 86 | — | — | — | — | — | — | — | — | — | — | |
| TopVAE+DiTn=10,0002026.06 | 99.6 | 0.185 | 100 | 100 | 95.9 | — | — | — | — | 0.207 | 98.7 | 92.5 | — | — | — | |
| SemlaFlow2025.12 | 99.5 | 0.863 | 94.9 | 85.7 | 82.1 | 82.1 | 0.124 | — | — | 1.127 | 97.1 | 78.7 | — | — | — | |
| SemlaFlown=10,0002026.06 | 99.5 | 0.863 | 94.9 | 85.7 | 82.1 | — | — | — | — | 1.127 | 97.1 | 78.7 | — | — | — | |
| MolFLAEn=10,0002026.06 | 99.4 | — | 92 | — | 88.9 | — | — | — | — | — | — | — | — | — | — | |
| GeoLDMn=10,0002026.06 | 98.9 | 1.03 | 89.4 | 95.1 | 92.7 | — | — | — | — | 1.03 | 98.9 | 89.7 | — | — | — | |
| GFMDiffn=10,0002026.06 | 98.9 | — | 87.7 | — | 95.1 | — | — | — | — | — | 98.9 | 87.7 | — | — | — | |
| EDMn=10,0002026.06 | 98.6 | 1.285 | 81.7 | 93.4 | 90.7 | — | — | — | — | 1.285 | 98.6 | 81.7 | — | — | — | |
| LDM-3DGn=10,0002026.06 | 97.6 | 0.559 | 86.9 | 100 | 95.3 | — | — | — | — | — | — | — | — | — | — | |
| ADiT2025.12 | — | — | — | — | — | — | — | — | — | 2.884 | 21.1 | — | 0.998 | 0.0338 | 0.0015 | |
| EDM2025.12 | — | — | — | — | — | — | — | — | — | 1.285 | 98.6 | 81.7 | 0.13 | 0.0182 | 0.0007 | |
| GeoLDM2025.12 | — | — | — | — | — | — | — | — | — | 1.03 | 98.9 | 89.7 | 0.24 | 0.01 | 0.0007 | |
| MDM2025.12 | — | — | — | — | — | — | — | — | — | 4.861 | 99.2 | 89.6 | 0.274 | 0.066 | 0.0239 |