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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.
When manipulating three-dimensional data, it is possible to ensure that rotational and translational symmetries are respected by applying so-called SE(3)-equivariant models. Protein structure prediction is a prominent example of a task which displays
We introduce tensor field neural networks, which are locally equivariant to 3D rotations, translations, and permutations of points at every layer. 3D rotation equivariance removes the need for data augmentation to identify features in arbitrary orien
Group equivariant neural networks are used as building blocks of group invariant neural networks, which have been shown to improve generalisation performance and data efficiency through principled parameter sharing. Such works have mostly focused on
Self-attention, as the key block of transformers, is a powerful mechanism for extracting features from the inputs. In essence, what self-attention does is to infer the pairwise relations between the elements of the inputs, and modify the inputs by pr
Machine learning has enabled the prediction of quantum chemical properties with high accuracy and efficiency, allowing to bypass computationally costly ab initio calculations. Instead of training on a fixed set of properties, more recent approaches a