SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks
About
We introduce the SE(3)-Transformer, a variant of the self-attention module for 3D point clouds and graphs, which is equivariant under continuous 3D roto-translations. Equivariance is important to ensure stable and predictable performance in the presence of nuisance transformations of the data input. A positive corollary of equivariance is increased weight-tying within the model. The SE(3)-Transformer leverages the benefits of self-attention to operate on large point clouds and graphs with varying number of points, while guaranteeing SE(3)-equivariance for robustness. We evaluate our model on a toy N-body particle simulation dataset, showcasing the robustness of the predictions under rotations of the input. We further achieve competitive performance on two real-world datasets, ScanObjectNN and QM9. In all cases, our model outperforms a strong, non-equivariant attention baseline and an equivariant model without attention.
Related benchmarks
| Task | Dataset | Result | Rank | |
|---|---|---|---|---|
| Molecular property prediction | QM9 (test) | mu0.051 | 174 | |
| Molecular property prediction | QM9 | Cv0.054 | 70 | |
| Atomic force prediction | MD17 (test) | -- | 22 | |
| Dynamics Prediction | N-body 500 (train) | Prediction Error (1,2,0)5.54 | 13 | |
| Dynamics Prediction | N-body 1500 (train) | Prediction Error (1,2,0)5.02 | 13 | |
| Motion Capture Prediction | Motion Capture (test) | Prediction Error60.9 | 12 | |
| Aptamer Screening | GFP | Top-10 Precision0.2733 | 12 | |
| Property Prediction | QM9 random (test) | alpha (bohr^3)0.142 | 11 | |
| Aptamer Screening | HNRNPC | Top-10 Precision10 | 10 | |
| Future state prediction | M-complex Single System (5, 10) | MSE (x10^-2)24.48 | 10 |