| Dataset Name | SOTA Method | Metric | Trend | ||
|---|---|---|---|---|---|
| QM9 2014 (test) | PAIRFLOW | Uniqueness994.8 | 56 | 4d ago | |
| QM9 | PAIRFLOW | Validity Score1,000.2 | 56 | 4d ago | |
| QM9 2014 | MDLM | Novelty Score206.5 | 56 | 4d ago | |
| ZINC 250k 2012 | UDLM + DCD | Validity Score942.2 | 56 | 4d ago | |
| GEOM-DRUGS | END | A87.2 | 18 | 4d ago | |
| QM9 | Validity A99.1 | 18 | 4d ago | ||
| ChEBI-20 (test) | BioT5+* | Exact Match55.7 | 14 | 4d ago | |
| QM9 (test) | EDM | Uniqueness99.9 | 11 | 4d ago | |
| SMolInstruct (test) | BioT5+* | EXACT51.9 | 11 | 4d ago | |
| MOSES (test) | JTN-VAE | Validity100 | 11 | 4d ago | |
| Molecule Generation | alpha-GFN | Modes40.2 | 10 | 4d ago | |
| QM9 (test) | EQGAT-diff | Atom Stability99.9 | 9 | 4d ago | |
| QM9 | ModFlow | FCD0.401 | 9 | 4d ago | |
| QM9 | ModFlow | Generation Time0.16 | 9 | 4d ago | |
| ZINC250K | ModFlow | Generation Time0.46 | 9 | 4d ago | |
| ZINC250k (test) | ChemBFN | PARP18.98 | 8 | 4d ago | |
| 3k unseen pairs (test) | DPO | BLEU0.72 | 7 | 4d ago | |
| QM9 (test) | CoPHo*DiGress | MAE (HOMO)0.48 | 6 | 4d ago | |
| QM9 explicit hydrogens | Validity97.8 | 6 | 4d ago | ||
| Molecule Caption Dataset | MolT5-base | BLEU76.9 | 5 | 4d ago | |
| SARS-CoV-2 PLPro target 7JIR (top-100 drug candidates) | MolRL-MGPT | Docking Score-11.02 | 5 | 4d ago | |
| QM9 | EDM | Atom Stability0.987 | 5 | 4d ago | |
| QM9 130k (test) | Bridge + Force | Validity and Uniqueness0.907 | 4 | 4d ago | |
| Molecule Design | CMAB-GFN (CA) | Modes (R > 7.5)12,433 | 3 | 4d ago | |
| Isocyanates | Graph Grammar | Validity100 | 3 | 4d ago |
