Initial Structure to Relaxed Energy on OC20 IS2RE Direct (test)
516Energy MAE (ID)SCN
Evaluation Results
| Method | Links | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| SCNapproach=Direct prediction, L=6, layers=16, epochs=212022.06 | 516 | 643 | 530 | 604 | 573 | 492 | 271 | 442 | 276 | |
| GemNet-dTapproach=Direct prediction2022.06 | 527 | 758 | 549 | 702 | 634 | 459 | 209 | 447 | 228 | |
| SEGNNapproach=Direct prediction2022.06 | 533 | 692 | 537 | 679 | 610 | 537 | 246 | 491 | 263 | |
| GemNet-OCapproach=Direct prediction2022.06 | 560 | 711 | 576 | 671 | 630 | 415 | 229 | 385 | 228 | |
| DimeNet++approach=Direct prediction2022.06 | 562 | 725 | 576 | 661 | 631 | 425 | 207 | 410 | 241 | |
| SphereNetapproach=Direct prediction2022.06 | 563 | 703 | 571 | 638 | 619 | 447 | 229 | 409 | 241 | |
| PaiNNapproach=Direct prediction2022.06 | 575 | 783 | 604 | 743 | 676 | 346 | 197 | 346 | 228 | |
| TFN (SElin)approach=Direct prediction2022.06 | 584 | 766 | 636 | 700 | 672 | 432 | 251 | 455 | 266 | |
| CGCNNapproach=Direct prediction2022.06 | 615 | 916 | 622 | 851 | 751 | 340 | 193 | 310 | 200 | |
| SchNetapproach=Direct prediction2022.06 | 639 | 734 | 662 | 704 | 685 | 296 | 233 | 294 | 221 | |
| Median baselineapproach=Direct prediction2022.06 | 1,750 | 1,879 | 1,709 | 1,664 | — | 71 | 72 | 89 | 74 |