Initial Structure to Relaxed Energy (IS2RE) 벤치마크
Initial Structure to Relaxed Energy (IS2RE) on OC20
Energy MAE 낮을수록 좋음
- 2021-06-15 — Noisy Nodes: Energy MAE 0.47225
- 2021-06-17 — SpinConv: Energy MAE 0.436675
- 2022-03-18 — GemNet-XL: Energy MAE 0.3712
- 2022-04-06 — GemNet-OC: Energy MAE 0.348
| Rank | Model | Energy MAE | Paper | Code | Year |
|---|---|---|---|---|---|
| 1 | GemNet-OC | 0.348 | GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets | 2022 | |
| 2 | GemNet-XL | 0.3712 | Towards Training Billion Parameter Graph Neural Networks for Atomic Simulations | intellabs/matsciml | 2022 |
| 3 | SpinConv | 0.436675 | Rotation Invariant Graph Neural Networks using Spin Convolutions | Open-Catalyst-Project/ocp | 2021 |
| 4 | Noisy Nodes | 0.47225 | Simple GNN Regularisation for 3D Molecular Property Prediction & Beyond | Namkyeong/NoisyNodes_Pytorch | 2021 |