Unconditional molecule generation on GEOM
84.5Mol Stability ScoreMoleculeJAE
Evaluation results
| Method | Links | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| MoleculeJAEPre-training dataset=PCQM4Mv2, Epochs=5692023.12 | 84.5 | 0.996 | 0.797 | 1 | 0.059 | 0.021 | 0.008 | 0.003 | 2.16 | |
| MiDiMolecule representation=2D+3D, Epochs=30002023.12 | 69.2 | 0.99 | 0.674 | 1 | 0.059 | 0.024 | 0.036 | 0.012 | 5.47 | |
| EDMEpochs=30002023.12 | 5.5 | 0.929 | 0.348 | 1 | 0.212 | 0.049 | 0.112 | 0.002 | 6.23 |