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Machine learning methods are increasingly being employed as surrogate models in place of computationally expensive and slow numerical integrators for a bevy of applications in the natural sciences. However, while the laws of physics are relationships between scalars, vectors and tensors that hold regardless of the frame of reference or chosen coordinate system, surrogate machine learning models are not coordinate-free by default. We enforce coordinate freedom by using geometric convolutions in three model architectures: a ResNet, a Dilated ResNet and a UNet. In numerical experiments emulating two-dimensional compressible Navier–Stokes, we see better accuracy and improved stability compared with baseline surrogate models in almost all cases. The ease of enforcing coordinate freedom without making major changes to the model architecture provides an exciting recipe for any convolutional neural network-based method applied to an appropriate class of problems. 

Machine learning methods are increasingly being employed as surrogate models in place of computationally expensive and slow numerical integrators for a bevy of applications in the natural sciences. However, while the laws of physics are relationships between scalars, vectors and tensors that hold regardless of the frame of reference or chosen coordinate system, surrogate machine learning models are not coordinate-free by default. We enforce coordinate freedom by using geometric convolutions in three model architectures: a ResNet, a Dilated ResNet and a UNet. In numerical experiments emulating two-dimensional compressible Navier–Stokes, we see better accuracy and improved stability compared with baseline surrogate models in almost all cases. The ease of enforcing coordinate freedom without making major changes to the model architecture provides an exciting recipe for any convolutional neural network-based method applied to an appropriate class of problems. This article is part of the theme issue ‘Partial differential equations in data science’. 

Recent methods to simulate complex fluid dynamics problems have replaced computationally expensive and slow numerical integrators with surrogate models learned from data. However, while the laws of physics are relationships between scalars, vectors, and tensors that hold regardless of the frame of reference or chosen coordinate system, surrogate machine learning models are not coordinate-free by default. We enforce coordinate freedom by using geometric convolutions in three model architectures: a ResNet, a Dilated ResNet, and a UNet. In numerical experiments emulating 2D compressible Navier-Stokes, we see better accuracy and improved stability compared to baseline surrogate models in almost all cases. The ease of enforcing coordinate freedom without making major changes to the model architecture provides an exciting recipe for any CNN-based method applied on an appropriate class of problems. 

Graph neural networks (GNNs) are commonly described as being permutation equivariant with respect to node relabeling in the graph. This symmetry of GNNs is often compared to the translation equivariance of Euclidean convolution neural networks (CNNs). However, these two symmetries are fundamentally different: The translation equivariance of CNNs corresponds to symmetries of the fixed domain acting on the image signals (sometimes known as active symmetries), whereas in GNNs any permutation acts on both the graph signals and the graph domain (sometimes described as passive symmetries). In this work, we focus on the active symmetries of GNNs, by considering a learning setting where signals are supported on a fixed graph. In this case, the natural symmetries of GNNs are the automorphisms of the graph. Since real-world graphs tend to be asymmetric, we relax the notion of symmetries by formalizing approximate symmetries via graph coarsening. We present a bias-variance formula that quantifies the tradeoff between the loss in expressivity and the gain in the regularity of the learned estimator, depending on the chosen symmetry group. To illustrate our approach, we conduct extensive experiments on image inpainting, traffic flow prediction, and human pose estimation with different choices of symmetries. We show theoretically and empirically that the best generalization performance can be achieved by choosing a suitably larger group than the graph automorphism, but smaller than the permutation group.