Forward Simulation on Drugs
0.036JSD Mean Bond Angle DeviationMD ORACLE
Evaluation results
| Method | Links | ||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MD ORACLE2026.04 | 0.036 | — | — | — | — | — | — | — | — | — | — | 0.023 | 0.03 | 0.028 | 0.215 | 0.131 | 0.484 | 0.494 | 0.61 | 0.63 | |
| EGINTERPOLATOR-CASC2026.04 | 0.173 | — | — | — | — | — | — | — | — | — | — | 0.153 | 0.1419 | 0.112 | 0.377 | 0.388 | 0.454 | 0.441 | 0.65 | 0.644 | |
| EGINTERPOLATOR-SIMPLE2026.04 | 0.208 | — | — | — | — | — | — | — | — | — | — | 0.192 | 0.258 | 0.244 | 0.385 | 0.399 | 0.462 | 0.465 | 0.66 | 0.662 | |
| AR + GEOTDMAutoregressive=true2026.04 | 0.608 | — | — | — | — | — | — | — | — | — | — | 0.611 | 0.613 | 0.613 | 0.509 | 0.497 | 0.504 | 0.505 | 0.727 | 0.725 | |
| GEOTDMAutoregressive=false2026.04 | 0.64 | — | — | — | — | — | — | — | — | — | — | 0.645 | 0.643 | 0.645 | 0.498 | 0.503 | 0.531 | 0.55 | 0.712 | 0.72 | |
| AR + EGNNAutoregressive=true2026.04 | 0.663 | — | — | — | — | — | — | — | — | — | — | 0.655 | 0.748 | 0.784 | 0.723 | 0.741 | 0.716 | 0.731 | 0.806 | 0.821 | |
| AR + ETAutoregressive=true2026.04 | 0.765 | — | — | — | — | — | — | — | — | — | — | 0.766 | 0.733 | 0.745 | 0.526 | 0.533 | 0.565 | 0.558 | 0.791 | 0.795 | |
| EGINTERPOLATOR2026.04 | — | 0.173 | 0.153 | 0.142 | 0.112 | 0.377 | 0.388 | 0.454 | 0.441 | 0.65 | 0.644 | — | — | — | — | — | — | — | — | — | |
| EGINTERPOLATOR-BOTHtraining=multitask on QM9 and DRUGS2026.04 | — | 0.212 | 0.197 | 0.216 | 0.195 | 0.417 | 0.434 | 0.488 | 0.506 | 0.681 | 0.679 | — | — | — | — | — | — | — | — | — | |
| EGINTERPOLATOR-LONGsimulation_length=16-block roll-out / 20.8 ns2026.04 | — | 0.18 | 0.155 | 0.147 | 0.116 | 0.404 | 0.411 | 0.484 | 0.484 | 0.685 | 0.68 | — | — | — | — | — | — | — | — | — | |
| GEOTDM2026.04 | — | 0.64 | 0.645 | 0.643 | 0.645 | 0.498 | 0.503 | 0.531 | 0.55 | 0.712 | 0.72 | — | — | — | — | — | — | — | — | — | |
| MD ORACLE2026.04 | — | 0.036 | 0.023 | 0.03 | 0.028 | 0.215 | 0.131 | 0.484 | 0.494 | 0.61 | 0.63 | — | — | — | — | — | — | — | — | — |