Initial Structure to Relaxed Energy on OC20 IS2RE (val)
0.3663Energy MAE (ID)DeMol
Evaluation results
| Method | Links | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| DeMol2026.02 | 0.3663 | 0.4302 | 0.3746 | 0.3804 | 0.3879 | 12.04 | 6.98 | 10.86 | 7.01 | 9.23 | — | — | |
| Uni-Mol+2023.03 | 0.3795 | 0.4526 | 0.4011 | 0.4021 | 0.4088 | 11.15 | 6.71 | 9.9 | 6.68 | 8.61 | — | — | |
| Unimol+2026.02 | 0.3795 | 0.4526 | 0.4011 | 0.4021 | 0.4088 | 11.15 | 6.71 | 9.9 | 6.68 | 8.61 | — | — | |
| TGT-At2026.02 | 0.3813 | 0.4454 | 0.3917 | 0.3936 | 0.403 | 11.15 | 6.87 | 10.47 | 6.8 | 8.82 | — | — | |
| EquiFormerNoisy Nodes=true2023.03 | 0.4156 | 0.4976 | 0.4165 | 0.4344 | 0.441 | 7.47 | 4.64 | 7.19 | 4.84 | 6.04 | — | — | |
| EquiFormer+NNNoisy Nodes=true2026.02 | 0.4156 | 0.4976 | 0.4165 | 0.4344 | 0.441 | 7.47 | 4.64 | 7.19 | 4.84 | 6.04 | — | — | |
| DRFormer2023.03 | 0.4187 | 0.4863 | 0.4321 | 0.4332 | 0.4425 | 8.39 | 5.42 | 8.12 | 5.44 | 6.84 | — | — | |
| DRFormer2026.02 | 0.4187 | 0.4863 | 0.4321 | 0.4332 | 0.4425 | 8.39 | 5.42 | 8.12 | 5.44 | 6.84 | — | — | |
| EquiFormerNoisy Nodes=false2023.03 | 0.4222 | 0.542 | 0.4231 | 0.4754 | 0.4657 | 7.23 | 3.77 | 7.13 | 4.1 | 5.56 | — | — | |
| DRFormer2026.02 | 0.4222 | 0.542 | 0.4231 | 0.4754 | 0.4657 | 7.23 | 3.77 | 7.13 | 4.1 | 5.56 | — | — | |
| Graphormer-3D2023.03 | 0.4329 | 0.585 | 0.4441 | 0.5299 | 0.498 | — | — | — | — | — | — | — | |
| Graphormer-3D2026.02 | 0.4329 | 0.585 | 0.4441 | 0.5299 | 0.498 | — | — | — | — | — | — | — | |
| GNSNoisy Nodes=true2023.03 | 0.47 | 0.51 | 0.48 | 0.46 | 0.48 | — | — | — | — | — | — | — | |
| GNS+NNNoisy Nodes=true2026.02 | 0.47 | 0.51 | 0.48 | 0.46 | 0.48 | — | — | — | — | — | — | — | |
| Equiformer2022.06 | 0.5088 | 0.6271 | 0.5051 | 0.5545 | 0.5489 | 4.88 | 2.93 | 4.92 | 2.98 | 3.93 | — | — | |
| SEGNN2022.06 | 0.531 | 0.6432 | 0.5341 | 0.5777 | 0.5715 | 5.32 | 2.8 | 4.89 | 3.09 | 4.03 | — | — | |
| GNSNoisy Nodes=false2023.03 | 0.54 | 0.65 | 0.55 | 0.59 | 0.5825 | — | — | — | — | — | — | — | |
| GNS2026.02 | 0.54 | 0.65 | 0.55 | 0.59 | 0.5825 | — | — | — | — | — | — | — | |
| MFAENETEvaluation Protocol=Direct All2024.06 | 0.5437 | — | — | — | 0.5691 | — | — | — | — | — | 8.809 | 3,919.8 | |
| FAENETEvaluation Protocol=Direct All2024.06 | 0.5446 | — | — | — | 0.5679 | — | — | — | — | — | 6.199 | 3,863.3 | |
| (S)EGNN2022.06 | 0.5497 | 0.6851 | 0.5519 | 0.6102 | 0.5992 | 4.99 | 2.5 | 4.71 | 2.88 | 3.77 | — | — | |
| ComENetTrain time=20min, Inference time=1min2022.06 | 0.5558 | 0.6602 | 0.5491 | 0.5901 | 0.5888 | 4.17 | 2.71 | 4.53 | 2.83 | 3.56 | — | — | |
| GemNet-T2022.06 | 0.5561 | 0.7342 | 0.5659 | 0.6964 | 0.6382 | 4.51 | 2.24 | 4.37 | 2.38 | 3.38 | — | — | |
| GemNet-T2023.03 | 0.5561 | 0.7342 | 0.5659 | 0.6964 | 0.6382 | 4.51 | 2.24 | 4.37 | 2.38 | 3.38 | — | — | |
| GemNet-TTrain time=200min, Inference time=4min2022.06 | 0.5561 | 0.7342 | 0.5659 | 0.6964 | 0.6382 | 4.51 | 2.24 | 4.37 | 2.38 | 3.38 | — | — | |
| GemNet-T2026.02 | 0.5561 | 0.7342 | 0.5659 | 0.6964 | 0.6382 | 4.51 | 2.24 | 4.37 | 2.38 | 3.38 | — | — | |
| SphereNet2022.06 | 0.5632 | 0.6682 | 0.559 | 0.619 | 0.6024 | 4.56 | 2.7 | 4.59 | 2.7 | 3.64 | — | — | |
| SphereNet2023.03 | 0.5632 | 0.6682 | 0.559 | 0.619 | 0.6024 | 4.56 | 2.7 | 4.59 | 2.7 | 3.64 | — | — | |
| SphereNetTrain time=290min, Inference time=5min2022.06 | 0.5632 | 0.6682 | 0.559 | 0.619 | 0.6023 | 4.56 | 2.7 | 4.59 | 2.7 | 3.64 | — | — | |
| SphereNet2026.02 | 0.5632 | 0.6682 | 0.559 | 0.619 | 0.6024 | 4.56 | 2.7 | 4.59 | 2.7 | 3.64 | — | — | |
| DimeNet++2022.06 | 0.5636 | 0.7127 | 0.5612 | 0.6492 | 0.6217 | 4.25 | 2.48 | 4.4 | 2.56 | 3.42 | — | — | |
| DimeNet++2023.03 | 0.5636 | 0.7127 | 0.5612 | 0.6492 | 0.6217 | 4.25 | 2.48 | 4.4 | 2.56 | 3.42 | — | — | |
| DimeNet++Train time=230min, Inference time=4min2022.06 | 0.5636 | 0.7127 | 0.5612 | 0.6492 | 0.6217 | 4.25 | 2.48 | 4.4 | 2.56 | 3.42 | — | — | |
| DimeNet++2026.02 | 0.5636 | 0.7127 | 0.5612 | 0.6492 | 0.6217 | 4.25 | 2.48 | 4.4 | 2.56 | 3.42 | — | — | |
| CGCNNTrain time=18min, Inference time=1min2022.06 | 0.6203 | 0.7426 | 0.6001 | 0.6708 | 0.6585 | 3.36 | 2.11 | 3.53 | 2.29 | 2.82 | — | — | |
| SchNet2022.06 | 0.6465 | 0.7074 | 0.6475 | 0.6626 | 0.666 | 2.96 | 2.22 | 3.03 | 2.38 | 2.65 | — | — | |
| SchNet2023.03 | 0.6465 | 0.7074 | 0.6475 | 0.6626 | 0.666 | 2.96 | 2.22 | 3.03 | 2.38 | 2.65 | — | — | |
| SchNetTrain time=10min, Inference time=1min2022.06 | 0.6465 | 0.7074 | 0.6475 | 0.6626 | 0.666 | 2.96 | 2.22 | 3.03 | 2.38 | 2.65 | — | — | |
| SchNet2026.02 | 0.6465 | 0.7074 | 0.6475 | 0.6626 | 0.666 | 2.96 | 2.22 | 3.03 | 2.38 | 2.65 | — | — |