| Dataset Name | SOTA Method | Metric | Trend | ||
|---|---|---|---|---|---|
| QM9 2014 (test) | PAIRFLOW | Uniqueness994.8 | 58 | 2d ago | |
| QM9 | PAIRFLOW | Validity Score1,000.2 | 56 | 3mo ago | |
| QM9 2014 | MDLM | Novelty Score206.5 | 56 | 3mo ago | |
| ZINC 250k 2012 | UDLM + DCD | Validity Score942.2 | 56 | 3mo ago | |
| MOSES (test) | JTN-VAE | Validity100 | 33 | 23d ago | |
| ZINC250k | Validity100 | 32 | 2mo ago | ||
| GuacaMol | Validity100 | 28 | 1mo ago | ||
| ChEBI-20 (test) | BioT5+* | Exact Match55.7 | 26 | 1mo ago | |
| QM9H | Validity (%)98.9 | 21 | 2mo ago | ||
| QM9 (test) | EDM | Uniqueness99.9 | 20 | 2mo ago | |
| Moses | Validity100 | 19 | 1mo ago | ||
| GEOM-DRUGS | END | A87.2 | 18 | 2mo ago | |
| QM9 | Validity A99.1 | 18 | 3mo ago | ||
| LIDDiA 30-target original | Pocket2Mol | Valid Rate100 | 16 | 1mo ago | |
| Polymer and Drug datasets (test) | MARS | Novelty100 | 14 | 16d ago | |
| Pocket dataset | CAGenMol | Time (s)3.5 | 12 | 1mo ago | |
| SMolInstruct (test) | BioT5+* | EXACT51.9 | 11 | 3mo ago | |
| QM9 without H | Ours | Validity99.9 | 10 | 1mo ago | |
| QM9 | ADiT-S QM9-only | Validity96.02 | 10 | 22d ago | |
| QM9 | Jointly trained ZATOM-1-L | Validity95.26 | 10 | 2mo ago | |
| Molecule Generation | alpha-GFN | Modes40.2 | 10 | 3mo ago | |
| CalED | QED Average0.73 | 9 | 22d ago | ||
| QM9 (test) | EQGAT-diff | Atom Stability99.9 | 9 | 3mo ago | |
| QM9 | ModFlow | FCD0.401 | 9 | 3mo ago | |
| QM9 | ModFlow | Generation Time0.16 | 9 | 3mo ago |
