3D Molecular Geometry Recovery from IR Spectra on QM9S (test)
0.666Similarity (g)IR-GeoDiff
Evaluation results
| Method | Links | ||||||
|---|---|---|---|---|---|---|---|
| IR-GeoDiffvariant=full model2026.03 | 0.666 | 0.987 | 95.33 | 0.675 | 0.947 | 0.718 | |
| IR-GeoDiff2026.03 | 0.657 | 0.958 | 90.7 | 0.464 | 0.659 | 0.607 | |
| IR-GeoDiffvariant=w/o edge ca, edge cross-attention=excluded2026.03 | 0.63 | 0.977 | 91.9 | 0.638 | 0.929 | 0.68 | |
| IR-GeoDiffvariant=w/o atom ca, atom cross-attention=excluded2026.03 | 0.605 | 0.977 | 92.27 | 0.635 | 0.928 | 0.68 | |
| GEOLDM-varianttype=variant2026.03 | 0.551 | 0.924 | 82.83 | 0.409 | 0.641 | 0.532 | |
| GEOLDM-variant2026.03 | 0.539 | 0.95 | 84.27 | 0.588 | 0.897 | 0.63 | |
| EDM-variant2026.03 | 0.501 | 0.938 | 81.07 | 0.576 | 0.879 | 0.619 | |
| GFMDiff2026.03 | 0.364 | 0.778 | 44.37 | 0.482 | 0.791 | 0.517 | |
| GEOLDM2026.03 | 0.355 | 0.779 | 44.47 | 0.464 | 0.78 | 0.494 | |
| EDM-varianttype=variant2026.03 | 0.354 | 0.82 | 64.17 | 0.329 | 0.581 | 0.405 | |
| EDM2026.03 | 0.278 | 0.624 | 19.03 | 0.411 | 0.681 | 0.432 |