Unconditional Generation on QM9 (Geometric Properties)
0.042JSD Mean Bond AngleMD ORACLE
Evaluation results
| Method | Links | ||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MD ORACLE2026.04 | 0.042 | — | — | — | — | — | — | — | — | — | — | 0.028 | 0.032 | 0.031 | 0.192 | 0.134 | 0.318 | 0.291 | 0.413 | 0.394 | |
| EGINTERPOLATOR-CASC2026.04 | 0.305 | — | — | — | — | — | — | — | — | — | — | 0.292 | 0.21 | 0.188 | 0.363 | 0.38 | 0.417 | 0.406 | 0.636 | 0.642 | |
| EGINTERPOLATOR-SIMPLE2026.04 | 0.357 | — | — | — | — | — | — | — | — | — | — | 0.35 | 0.263 | 0.246 | 0.381 | 0.405 | 0.426 | 0.423 | 0.652 | 0.655 | |
| GEOTDMAutoregressive=false2026.04 | 0.691 | — | — | — | — | — | — | — | — | — | — | 0.69 | 0.676 | 0.67 | 0.489 | 0.527 | 0.449 | 0.453 | 0.691 | 0.694 | |
| AR + EGNNAutoregressive=true2026.04 | 0.702 | — | — | — | — | — | — | — | — | — | — | 0.677 | 0.77 | 0.78 | 0.702 | 0.761 | 0.77 | 0.788 | 0.82 | 0.824 | |
| AR + ETAutoregressive=true2026.04 | 0.705 | — | — | — | — | — | — | — | — | — | — | 0.746 | 0.68 | 0.721 | 0.553 | 0.586 | 0.568 | 0.562 | 0.783 | 0.786 | |
| AR + GEOTDMAutoregressive=true2026.04 | 0.752 | — | — | — | — | — | — | — | — | — | — | 0.746 | 0.699 | 0.694 | 0.466 | 0.506 | 0.456 | 0.463 | 0.714 | 0.719 | |
| EGINTERPOLATOR2026.04 | — | 0.305 | 0.292 | 0.21 | 0.188 | 0.363 | 0.38 | 0.417 | 0.406 | 0.636 | 0.642 | — | — | — | — | — | — | — | — | — | |
| EGINTERPOLATOR-BOTHtraining=multitask on QM9 and DRUGS2026.04 | — | 0.231 | 0.219 | 0.168 | 0.158 | 0.348 | 0.367 | 0.393 | 0.39 | 0.623 | 0.631 | — | — | — | — | — | — | — | — | — | |
| GEOTDM2026.04 | — | 0.691 | 0.69 | 0.676 | 0.67 | 0.489 | 0.527 | 0.449 | 0.453 | 0.691 | 0.694 | — | — | — | — | — | — | — | — | — | |
| MD ORACLE2026.04 | — | 0.042 | 0.028 | 0.032 | 0.031 | 0.192 | 0.134 | 0.318 | 0.291 | 0.413 | 0.394 | — | — | — | — | — | — | — | — | — |