Reasoning about 3D objects based on 2D images is challenging due to variations in appearance caused by viewing the object from different orientations. Tasks such as object classification are invariant to 3D rotations and other such as pose estimation are equivariant. However, imposing equivariance as a model constraint is typically not possible with 2D image input because we do not have an a priori model of how the image changes under out-of-plane object rotations. The only SO(3)-equivariant models that currently exist require point cloud or voxel input rather than 2D images. In this paper, we propose a novel architecture based on icosahedral group convolutions that reasons in SO(3) by learning a projection of the input image onto an icosahedron. The resulting model is approximately equivariant to rotation in SO(3). We apply this model to object pose estimation and shape classification tasks and find that it outperforms reasonable baselines.
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A Functional Approach to Rotation Equivariant Non-Linearities for Tensor Field Networks
Learning pose invariant representation is a fundamental problem in shape analysis. Most existing deep learning algorithms for 3D shape analysis are not robust to rotations and are often trained on synthetic datasets consisting of pre-aligned shapes, yielding poor generalization to unseen poses. This observation motivates a growing interest in rotation invariant and equivariant methods. The field of rotation equivariant deep learning is developing in recent years thanks to a well established theory of Lie group representations and convolutions. A fundamental problem in equivariant deep learning is to design activation functions which are both informative and preserve equivariance. The recently introduced Tensor Field Network (TFN) framework provides a rotation equivariant network design for point cloud analysis. TFN features undergo a rotation in feature space given a rotation of the input pointcloud. TFN and similar designs consider nonlinearities which operate only over rotation invariant features such as the norm of equivariant features to preserve equivariance, making them unable to capture the directional information. In a recent work entitled "Gauge Equivariant Mesh CNNs: Anisotropic Convolutions on Geometric Graphs" Hann et al. interpret 2D rotation equivariant features as Fourier coefficients of functions on the circle. In this work we transpose the idea of Hann et al. to 3D by interpreting TFN features as spherical harmonics coefficients of functions on the sphere. We introduce a new equivariant nonlinearity and pooling for TFN. We show improvments over the original TFN design and other equivariant nonlinearities in classification and segmentation tasks. Furthermore our method is competitive with state of the art rotation invariant methods in some instances.
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- Award ID(s):
- 1763268
- NSF-PAR ID:
- 10285233
- Date Published:
- Journal Name:
- Proceedings of the IEEE/CVF Conference on Computer Vision and Pattern Recognition
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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Abstract Motivation The field of geometric deep learning has recently had a profound impact on several scientific domains such as protein structure prediction and design, leading to methodological advancements within and outside of the realm of traditional machine learning. Within this spirit, in this work, we introduce GCPNet, a new chirality-aware SE(3)-equivariant graph neural network designed for representation learning of 3D biomolecular graphs. We show that GCPNet, unlike previous representation learning methods for 3D biomolecules, is widely applicable to a variety of invariant or equivariant node-level, edge-level, and graph-level tasks on biomolecular structures while being able to (1) learn important chiral properties of 3D molecules and (2) detect external force fields.
Results Across four distinct molecular-geometric tasks, we demonstrate that GCPNet’s predictions (1) for protein–ligand binding affinity achieve a statistically significant correlation of 0.608, more than 5%, greater than current state-of-the-art methods; (2) for protein structure ranking achieve statistically significant target-local and dataset-global correlations of 0.616 and 0.871, respectively; (3) for Newtownian many-body systems modeling achieve a task-averaged mean squared error less than 0.01, more than 15% better than current methods; and (4) for molecular chirality recognition achieve a state-of-the-art prediction accuracy of 98.7%, better than any other machine learning method to date.
Availability and implementation The source code, data, and instructions to train new models or reproduce our results are freely available at https://github.com/BioinfoMachineLearning/GCPNet.
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