Initial Structure to Relaxed Energy (IS2RE) on OC20 IS2RE (test)
0.4143Energy MAE (Avg)Uni-Mol+
Evaluation results
| Method | Links | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Uni-Mol+2023.03 | 0.4143 | 0.3745 | 0.476 | 0.398 | 0.4086 | 11.29 | 6.05 | 9.53 | 6.06 | 8.23 | — | |
| GNS + Noisy NodesLayers=1002021.06 | 0.437 | — | — | — | — | — | — | — | — | 0.08 | — | |
| DRFormer2023.03 | 0.4509 | 0.3865 | 0.5435 | 0.406 | 0.4677 | 9.18 | 4.01 | 8.39 | 4.33 | 6.48 | — | |
| GNS + Noisy NodesLayers=1002021.06 | 0.465 | — | — | — | — | — | — | — | — | 0.047 | — | |
| Equiformer + Noisy NodesIS2RS auxiliary task=true, Noisy Nodes=true, Hardware=A60002022.06 | 0.466 | 0.4171 | 0.5479 | 0.4248 | 0.4741 | 7.71 | 3.7 | 7.15 | 4.07 | 5.66 | 24 | |
| EquiFormerNoisy Nodes=true2023.03 | 0.466 | 0.4171 | 0.5479 | 0.4248 | 0.4741 | 7.71 | 3.7 | 7.15 | 4.07 | 5.66 | — | |
| GraphormerIS2RS auxiliary task=true, Ensemble=true, Hardware=A1002022.06 | 0.4722 | 0.3976 | 0.5719 | 0.4166 | 0.5029 | 8.97 | 3.45 | 8.18 | 3.79 | 6.1 | 372 | |
| Graphormer-3D2023.03 | 0.4722 | 0.3976 | 0.5719 | 0.4166 | 0.5029 | 8.97 | 3.45 | 8.18 | 3.79 | 6.1 | — | |
| GNS + Noisy NodesIS2RS auxiliary task=true, Noisy Nodes=true, Hardware=TPU2022.06 | 0.4728 | 0.4219 | 0.5678 | 0.4366 | 0.4651 | 9.12 | 4.25 | 8.01 | 4.64 | 6.5 | 56 | |
| GNSNoisy Nodes=true2023.03 | 0.4728 | 0.4219 | 0.5678 | 0.4366 | 0.4651 | 9.12 | 4.25 | 8.01 | 4.64 | 6.5 | — | |
| SpinConv2021.06 | 0.569 | — | — | — | — | — | — | — | — | 0.0382 | — | |
| SphereNet2021.06 | 0.571 | — | — | — | — | — | — | — | — | 0.0409 | — | |
| DimeNet++2021.06 | 0.576 | — | — | — | — | — | — | — | — | 0.041 | — | |
| Equiformernode-level auxiliary task=false2022.06 | 0.5858 | 0.5037 | 0.6881 | 0.5213 | 0.6301 | 0.0514 | 0.0241 | 0.0467 | 0.0269 | 0.0373 | — | |
| EquiFormerNoisy Nodes=false2023.03 | 0.5858 | 0.5037 | 0.6881 | 0.5213 | 0.6301 | 5.14 | 2.41 | 4.67 | 2.69 | 3.73 | — | |
| SEGNNnode-level auxiliary task=false2022.06 | 0.6101 | 0.5327 | 0.6921 | 0.5369 | 0.679 | 0.0537 | 0.0246 | 0.0491 | 0.0263 | 0.0384 | — | |
| SphereNetnode-level auxiliary task=false2022.06 | 0.6186 | 0.5625 | 0.7033 | 0.5708 | 0.6378 | 0.0447 | 0.0229 | 0.0409 | 0.0241 | 0.0332 | — | |
| SphereNet2023.03 | 0.6188 | 0.563 | 0.703 | 0.571 | 0.638 | 4.47 | 2.29 | 4.09 | 2.41 | 3.32 | — | |
| SpinConvnode-level auxiliary task=false2022.06 | 0.631 | 0.5583 | 0.723 | 0.5687 | 0.6738 | 0.0408 | 0.0226 | 0.0382 | 0.0233 | 0.0312 | — | |
| DimeNet++2023.03 | 0.631 | 0.562 | 0.725 | 0.576 | 0.661 | 4.25 | 2.07 | 4.1 | 2.41 | 3.21 | — | |
| DimeNet++node-level auxiliary task=false2022.06 | 0.6311 | 0.5621 | 0.7252 | 0.5756 | 0.6613 | 0.0425 | 0.0207 | 0.041 | 0.0241 | 0.0321 | — | |
| SphereNet2021.06 | 0.638 | — | — | — | — | — | — | — | — | 0.0241 | — | |
| DimeNet++2021.06 | 0.661 | — | — | — | — | — | — | — | — | 0.0241 | — | |
| SchNet2021.06 | 0.662 | — | — | — | — | — | — | — | — | 0.0294 | — | |
| SpinConv2021.06 | 0.674 | — | — | — | — | — | — | — | — | 0.0233 | — | |
| PaiNNnode-level auxiliary task=false2022.06 | 0.6763 | 0.575 | 0.783 | 0.604 | 0.743 | 0.0346 | 0.0197 | 0.0346 | 0.0228 | 0.0279 | — | |
| SchNetnode-level auxiliary task=false2022.06 | 0.6846 | 0.6387 | 0.7342 | 0.6616 | 0.7037 | 0.0296 | 0.0233 | 0.0294 | 0.0221 | 0.0261 | — | |
| SchNet2023.03 | 0.6848 | 0.639 | 0.734 | 0.662 | 0.704 | 2.96 | 2.33 | 2.94 | 2.21 | 2.61 | — | |
| SchNet2021.06 | 0.704 | — | — | — | — | — | — | — | — | 0.0221 | — | |
| CGCNNnode-level auxiliary task=false2022.06 | 0.7509 | 0.6149 | 0.9155 | 0.6219 | 0.8511 | 0.034 | 0.0193 | 0.031 | 0.02 | 0.0261 | — | |
| CGCNNApproach=Direct2021.06 | — | 0.6149 | 0.9155 | 0.6219 | 0.8511 | 3.4 | 1.93 | 3.1 | 2 | — | — | |
| DimeNet++Approach=Direct2021.06 | — | 0.562 | 0.7252 | 0.5756 | 0.6613 | 4.25 | 2.07 | 4.1 | 2.41 | — | — | |
| DimeNet++Approach=Relaxation2021.06 | — | 0.6908 | 0.6842 | 0.7027 | 0.6834 | 4.25 | 3.36 | 3.76 | 3.52 | — | — | |
| DimeNet++ - force-only + energy-onlyApproach=Relaxation2021.06 | — | 0.5124 | 0.5744 | 0.5935 | 0.6126 | 6.12 | 4.29 | 5.07 | 3.85 | — | — | |
| DimeNet++ - large force-only + energy-onlyApproach=Relaxation2021.06 | — | 0.5034 | 0.543 | 0.5789 | 0.6113 | 6.57 | 4.34 | 5.09 | 3.93 | — | — | |
| Median baseline2021.06 | — | 1.7499 | 1.8793 | 1.709 | 1.6636 | 0.71 | 0.72 | 0.89 | 0.74 | — | — | |
| SchNetApproach=Direct2021.06 | — | 0.6387 | 0.7342 | 0.6616 | 0.7037 | 2.96 | 2.33 | 2.94 | 2.21 | — | — | |
| SpinConvApproach=Direct2021.06 | — | 0.5583 | 0.723 | 0.5687 | 0.6738 | 4.08 | 2.26 | 3.82 | 2.33 | — | — | |
| SpinConv (force-centric)Approach=Relaxation2021.06 | — | 0.4235 | 0.4415 | 0.4572 | 0.4245 | 9.37 | 6.75 | 8.49 | 6.76 | — | — |