We present Clifford-Steerable Convolutional Neural Networks (CS-CNNs), a novel class of $\mathrm{E}(p, q)$-equivariant CNNs. CS-CNNs process multivector fields on pseudo-Euclidean spaces $\mathbb{R}^{p,q}$. They cover, for instance, $\mathrm{E}(3)$-equivariance on $\mathbb{R}^3$ and Poincar\'e-equivariance on Minkowski spacetime $\mathbb{R}^{1,3}$. Our approach is based on an implicit parametrization of $\mathrm{O}(p,q)$-steerable kernels via Clifford group equivariant neural networks. We significantly and consistently outperform baseline methods on fluid dynamics as well as relativistic electrodynamics forecasting tasks.

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science.

Deep Learning is mostly responsible for the surge of interest in Artificial Intelligence in the last decade. So far, deep learning researchers have been particularly successful in the domain of image processing, where Convolutional Neural Networks are used. Although excelling at image classification, Convolutional Neural Networks are quite naive in that no inductive bias is set on the embedding space for images. Similar flaws are also exhibited by another type of Convolutional Networks - Graph Convolutional Neural Networks. However, using non-Euclidean space for embedding data might result in more robust and explainable models. One example of such a non-Euclidean space is hyperbolic space. Hyperbolic spaces are particularly useful due to their ability to fit more data in a low-dimensional space and tree-likeliness properties. These attractive properties have been previously used in multiple papers which indicated that they are beneficial for building hierarchical embeddings using shallow models and, recently, using MLPs and RNNs. However, no papers have yet suggested a general approach to using Hyperbolic Convolutional Neural Networks for structured data processing, although these are the most common examples of data used. Therefore, the goal of this work is to devise a general recipe for building Hyperbolic Convolutional Neural Networks. We hypothesize that ability of hyperbolic space to capture hierarchy in the data would lead to better performance. This ability should be particularly useful in cases where data has a tree-like structure. Since this is the case for many existing datasets \citep{wordnet, imagenet, fb15k}, we argue that such a model would be advantageous both in terms of applications and future research prospects.

Motivated by the vast success of deep convolutional networks, there is a great interest in generalizing convolutions to non-Euclidean manifolds. A major complication in comparison to flat spaces is that it is unclear in which alignment a convolution kernel should be applied on a manifold. The underlying reason for this ambiguity is that general manifolds do not come with a canonical choice of reference frames (gauge). Kernels and features therefore have to be expressed relative to arbitrary coordinates. We argue that the particular choice of coordinatization should not affect a network's inference -- it should be coordinate independent. A simultaneous demand for coordinate independence and weight sharing is shown to result in a requirement on the network to be equivariant under local gauge transformations (changes of local reference frames). The ambiguity of reference frames depends thereby on the G-structure of the manifold, such that the necessary level of gauge equivariance is prescribed by the corresponding structure group G. Coordinate independent convolutions are proven to be equivariant w.r.t. those isometries that are symmetries of the G-structure. The resulting theory is formulated in a coordinate free fashion in terms of fiber bundles. To exemplify the design of coordinate independent convolutions, we implement a convolutional network on the M\"obius strip. The generality of our differential geometric formulation of convolutional networks is demonstrated by an extensive literature review which explains a large number of Euclidean CNNs, spherical CNNs and CNNs on general surfaces as specific instances of coordinate independent convolutions.

In his words, the general principle of covariance states that "The general laws of nature are In this proceeding we give an overview of the to be expressed by equations which hold good for all systems idea of covariance (or equivariance) featured in of coordinates, that is, are covariant with respect to the recent development of convolutional neural any substitutions whatever (generally covariant)" (Einstein, networks (CNNs). We study the similarities and 1916). The rest is history: the incorporation of the mathematics differences between the use of covariance in theoretical of Riemannian geometry in order to achieve general physics and in the CNN context. Additionally, covariance and the formulation of the general relativity we demonstrate that the simple assumption (GR) theory of gravity. It is important to note that the seemingly of covariance, together with the required properties innocent assumption of general covariance is in fact of locality, linearity and weight sharing, is so powerful that it determines GR as the unique theory of sufficient to uniquely determine the form of the gravity compatible with this principle, and the equivalence convolution.

The idea of equivariance to symmetry transformations provides one of the first theoretically grounded principles for neural network architecture design. Equivariant networks have shown excellent performance and data efficiency on vision and medical imaging problems that exhibit symmetries. Here we show how this principle can be extended beyond global symmetries to local gauge transformations, thereby enabling the development of equivariant convolutional networks on general manifolds. We implement gauge equivariant CNNs for signals defined on the icosahedron, which provides a reasonable approximation of spherical signals. By choosing to work with this very regular manifold, we are able to implement the gauge equivariant convolution using a single conv2d call, making it a highly scalable and practical alternative to Spherical CNNs. We evaluate the Icosahedral CNN on omnidirectional image segmentation and climate pattern segmentation, and find that it outperforms previous methods.

We present a convolutional network that is equivariant to rigid body motions. The model uses scalar-, vector-, and tensor fields over 3D Euclidean space to represent data, and equivariant convolutions to map between such representations. These SE(3)-equivariant convolutions utilize kernels which are parameterized as a linear combination of a complete steerable kernel basis, which is derived analytically in this paper. We prove that equivariant convolutions are the most general equivariant linear maps between fields over R^3. Our experimental results confirm the effectiveness of 3D Steerable CNNs for the problem of amino acid propensity prediction and protein structure classification, both of which have inherent SE(3) symmetry.

We present a convolutional network that is equivariant to rigid body motions. The model uses scalar-, vector-, and tensor fields over 3D Euclidean space to represent data, and equivariant convolutions to map between such representations. These SE(3)-equivariant convolutions utilize kernels which are parameterized as a linear combination of a complete steerable kernel basis, which is derived analytically in this paper. We prove that equivariant convolutions are the most general equivariant linear maps between fields over R^3. Our experimental results confirm the effectiveness of 3D Steerable CNNs for the problem of amino acid propensity prediction and protein structure classification, both of which have inherent SE(3) symmetry.

Group equivariant convolutional neural networks (G-CNNs) have recently emerged as a very effective model class for learning from signals in the context of known symmetries. A wide variety of equivariant layers has been proposed for signals on 2D and 3D Euclidean space, graphs, and the sphere, and it has become difficult to see how all of these methods are related, and how they may be generalized. In this paper, we present a fairly general theory of equivariant convolutional networks. Convolutional feature spaces are described as fields over a homogeneous base space, such as the plane $\mathbb{R}^2$, sphere $S^2$ or a graph $\mathcal{G}$. The theory enables a systematic classification of all existing G-CNNs in terms of their group of symmetry, base space, and field type (e.g. scalar, vector, or tensor field, etc.). In addition to this classification, we use Mackey theory to show that convolutions with equivariant kernels are the most general class of equivariant maps between such fields, thus establishing G-CNNs as a universal class of equivariant networks. The theory also explains how the space of equivariant kernels can be parameterized for learning, thereby simplifying the development of G-CNNs for new spaces and symmetries. Finally, the theory introduces a rich geometric semantics to learned feature spaces, thus improving interpretability of deep networks, and establishing a connection to central ideas in mathematics and physics.

The manifold hypothesis states that many kinds of high-dimensional data are concentrated near a low-dimensional manifold. If the topology of this data manifold is non-trivial, a continuous encoder network cannot embed it in a one-to-one manner without creating holes of low density in the latent space. This is at odds with the Gaussian prior assumption typically made in Variational Auto-Encoders (VAEs), because the density of a Gaussian concentrates near a blob-like manifold. In this paper we investigate the use of manifold-valued latent variables. Specifically, we focus on the important case of continuously differentiable symmetry groups (Lie groups), such as the group of 3D rotations $\operatorname{SO}(3)$. We show how a VAE with $\operatorname{SO}(3)$-valued latent variables can be constructed, by extending the reparameterization trick to compact connected Lie groups. Our experiments show that choosing manifold-valued latent variables that match the topology of the latent data manifold, is crucial to preserve the topological structure and learn a well-behaved latent space.