Equivariant Neural Networks

We develop point-group equivariant neural networks for learning local mappings used in dynamical simulations of lattice systems. The same network acts on a finite neighborhood around each site, respecting lattice translations through shared parameters. The local configuration is decomposed into features that transform according to irreducible representations of the point group, and hidden features retain this organization throughout the network. Equivariant linear maps and symmetry-allowed tensor products then learn nonlinear spatial correlations while preserving the required transformation laws. This approach avoids constructing a fixed set of hand-crafted invariant descriptors, whose selection requires choices about which local correlations to retain. It also allows the complexity of the learned mapping to grow without enlarging its spatial cutoff. We demonstrate the construction by learning the forces governing adiabatic dynamics in the square-lattice Holstein model. Comparisons with exact diagonalization test the accuracy of the predicted forces and the evolution of spatial correlations. Force evaluation scales linearly with system size, allowing the trained model to simulate charge-density-wave ordering on large lattices. These simulations reproduce anomalously slow coarsening of the charge-density-wave domains, illustrating the use of the learned local mapping for collective dynamics.

Physical systems are naturally parameterized in terms of geometric entities and their transformations. While exact equivariance can be a powerful inductive bias, real-world applications frequently exhibit approximate or broken symmetries in practice. We introduce object-centric world models that provide a soft geometric inductive bias without enforcing exact symmetries. By embedding object states as Clifford multivectors, our models encourage physically meaningful transformations while retaining the expressivity needed to handle asymmetric dynamics. We evaluate our approach on 2D rigid-body dynamics, 3D charged-particle systems, and real-world driving trajectories. Compared to both unstructured baselines and strictly equivariant models, our soft Clifford transformer achieves better long-horizon fidelity, particularly in regimes with broken symmetries. These results suggest that geometric algebra offers an effective middle ground, delivering sample-efficient dynamics without the inflexibility of hard mathematical constraints.

We present E(3)-Pose, a novel fast pose estimation method that jointly and explicitly models rotation equivariance and object symmetry. Our work is motivated by the challenging problem of accounting for fetal head motion during a diagnostic MRI scan. We aim to enable automatic adaptive prescription of diagnostic 2D MRI slices with 6-DoF head pose estimation, supported by rapid low-resolution 3D MRI volumes acquired before each 2D slice. Existing pose estimation methods struggle to generalize to clinical volumes due to pose ambiguities induced by inherent anatomical symmetries, as well as low resolution, noise, and artifacts. In contrast, E(3)-Pose captures anatomical symmetries and rigid pose equivariance by construction, and yields robust estimates of the fetal head pose. Our experiments on publicly available and representative clinical fetal MRI datasets demonstrate the superior robustness and generalization of our method across domains. Crucially, E(3)-Pose achieves state-of-the-art accuracy on clinical MRI volumes, supporting future clinical translation. Our implementation is publicly available at github.com/MedicalVisionGroup/E3-Pose.

Diffusion models show promise for 3D molecular generation, but face a fundamental trade-off between sampling efficiency and conformational accuracy. While flow-based models are fast, they often produce geometrically inaccurate structures, as they have difficulty capturing the multimodal distributions of molecular conformations. In contrast, denoising diffusion models are more accurate but suffer from slow sampling, a limitation attributed to sub-optimal integration between diffusion dynamics and SE(3)-equivariant architectures. To address this, we propose VEDA, a unified SE(3)-equivariant framework that combines variance-exploding diffusion with annealing to efficiently generate conformationally accurate 3D molecular structures. Specifically, our key technical contributions include: (1) a VE schedule that enables noise injection functionally analogous to simulated annealing, improving 3D accuracy and reducing relaxation energy; (2) a novel preconditioning scheme that reconciles the coordinate-predicting nature of SE(3)-equivariant networks with a residual-based diffusion objective, and (3) a new arcsin-based scheduler that concentrates sampling in critical intervals of the logarithmic signal-to-noise ratio. On the QM9 and GEOM-DRUGS datasets, VEDA matches the sampling efficiency of flow-based models, achieving state-of-the-art valency stability and validity with only 100 sampling steps. More importantly, VEDA's generated structures are remarkably stable, as measured by their relaxation energy during GFN2-xTB optimization. The median energy change is only 1.72 kcal/mol, significantly lower than the 32.3 kcal/mol from its architectural baseline, SemlaFlow. Our framework demonstrates that principled integration of VE diffusion with SE(3)-equivariant architectures can achieve both high chemical accuracy and computational efficiency.

We introduce Conditional Clifford-Steerable CNNs (C-CSCNNs), a unified framework that incorporates equivariance to arbitrary pseudo-Euclidean groups and significantly improves the expressivity of standard CSCNNs. We show that the kernel basis of the standard formulation is incomplete, limiting model capacity. To address this, we augment the kernels with equivariant representations of the input feature field. We derive the equivariance constraint for these input-dependent kernels and show how it can be solved efficiently via implicit parameterization. We empirically validate on multiple PDE forecasting tasks, including fluid dynamics and relativistic electrodynamics, where our method consistently outperforms standard CSCNNs and performs on par with state-of-the-art baselines.

This paper introduces Quaternion Approximate Networks (QUAN), a novel deep learning framework that leverages quaternion algebra for rotation equivariant image classification and object detection. Unlike conventional quaternion neural networks attempting to operate entirely in the quaternion domain, QUAN approximates quaternion convolution through Hamilton product decomposition using real-valued operations. This approach preserves geometric properties while enabling efficient implementation with custom CUDA kernels. We introduce Independent Quaternion Batch Normalization (IQBN) for training stability and extend quaternion operations to spatial attention mechanisms. QUAN is evaluated on image classification (CIFAR-10/100, ImageNet), object detection (COCO, DOTA), and robotic perception tasks. In classification tasks, QUAN achieves higher accuracy with fewer parameters and faster convergence compared to existing convolution and quaternion-based models. For objection detection, QUAN demonstrates improved parameter efficiency and rotation handling over standard Convolutional Neural Networks (CNNs) while establishing the SOTA for quaternion CNNs in this downstream task. These results highlight its potential for deployment in resource-constrained robotic systems requiring rotation-aware perception and application in other domains. Code: https://cwru-aism.github.io/ QUANpaper/

We propose a new volumetric grasp model that is equivariant to rotations around the vertical axis, leading to a significant improvement in sampling efficiency. Our model employs a tri-plane volumetric feature representation -- i.e., the projection of 3D features onto three canonical planes. We introduce a novel tri-plane feature design in which features on the horizontal plane are equivariant to $90^\circ$ rotations, while the sum of features from the other two planes remains invariant to reflections induced by the same transformations. We further develop equivariant adaptations of two state-of-the-art volumetric grasp planners, GIGA and IGD. Specifically, we derive a new equivariant formulation of IGD's deformable attention mechanism and propose an equivariant generative model of grasp orientations based on flow matching. We provide a detailed analytical justification of the proposed equivariance properties and validate our approach through extensive simulated and real-world experiments. Our results demonstrate that the proposed projection-based design reduces both computational and memory costs. Moreover, the equivariant grasp models built on top of our tri-plane features consistently outperform their non-equivariant counterparts, achieving higher performance within a real-time cost constraint. Video and code can be viewed in: https://mousecpn.github.io/evg-page/

Natural images exhibit strong geometric regularities: local structures, such as edges, corners, and textures, appear in many orientations and mirror configurations. Since Vision Transformers (ViTs) operate on square image patches, these transformations naturally correspond to the dihedral symmetry group $\mathrm{D}_8$, also known as the octic group. Recent work has shown that ViTs can be made reflection equivariant and more efficient than standard ViTs simultaneously by implementing the linear layers in the Fourier domain of the reflection group. In this work, we extend the equivariance to reflections and rotations and analyze the scalability of the resulting networks. Our Quick ViTs, based on octic equivariant linear layers, achieve 5.33x reductions in FLOPs and up to 8x reductions in memory compared to ordinary linear layers. By analyzing the arithmetic intensity of these layers, we identify theoretical limits on how much the FLOP savings translate into throughput improvements on modern GPUs. However, these limitations disappear as the embedding dimensions increase. Enabled by their computational efficiency, we conduct a broader empirical evaluation of equivariant ViTs than in previous work. Upon training supervised (DeiT-III) and self-supervised (DINOv2) on ImageNet-1K, we find that our Quick ViTs match or exceed baseline accuracy while at the same time providing substantial efficiency gains.

The use of machine learning for modeling, understanding, and controlling large-scale physics systems is quickly gaining in popularity, with examples ranging from electromagnetism over nuclear fusion reactors and magneto-hydrodynamics to fluid mechanics and climate modeling. These systems - governed by partial differential equations - present unique challenges regarding the large number of degrees of freedom and the complex dynamics over many scales both in space and time, and additional measures to improve accuracy and sample efficiency are highly desirable. We present an end-to-end equivariant surrogate model consisting of an equivariant convolutional autoencoder and an equivariant convolutional LSTM using $G$-steerable kernels. As a case study, we consider the three-dimensional Rayleigh-B'enard convection, which describes the buoyancy-driven fluid flow between a heated bottom and a cooled top plate. While the system is E(2)-equivariant in the horizontal plane, the boundary conditions break the translational equivariance in the vertical direction. Our architecture leverages vertically stacked layers of $D_4$-steerable kernels, with additional partial kernel sharing in the vertical direction for further efficiency improvement. We demonstrate significant gains in sample and parameter efficiency, as well as a better scaling to more complex dynamics. The accompanying code is available under https://github.com/FynnFromme/equivariant-rb-forecasting.

Equivariant network architectures are a well-established tool for predicting invariant or equivariant quantities. However, almost all learning problems considered in this context feature a global symmetry, i.e. each point of the underlying space is transformed with the same group element, as opposed to a local ``gauge'' symmetry, where each point is transformed with a different group element, exponentially enlarging the size of the symmetry group. Gauge equivariant networks have so far mainly been applied to problems in quantum chromodynamics. Here, we introduce a novel application domain for gauge-equivariant networks in the theory of topological condensed matter physics. We use gauge equivariant networks to predict topological invariants (Chern numbers) of multiband topological insulators. The gauge symmetry of the network guarantees that the predicted quantity is a topological invariant. We introduce a novel gauge equivariant normalization layer to stabilize the training and prove a universal approximation theorem for our setup. We train on samples with trivial Chern number only but show that our models generalize to samples with non-trivial Chern number. We provide various ablations of our setup. Our code is available at https://github.com/sitronsea/GENet/tree/main.

We introduce a novel Wasserstein-1 ($W_1$) path-space divergence for stochastic and deterministic dynamics and establish a Wasserstein Uncertainty Propagation (WUP) theorem that bounds the $W_1$ distance between terminal distributions by the proposed divergence, equivalently characterized by a weighted $L^2$ discrepancy between the underlying drifts and the $W_1$ distance between their initial measures. A key ingredient is a probabilistic framework combining adjoint Feynman-Kac representations with synchronous coupling (and reflection coupling on bounded domains), yielding Wasserstein stability estimates beyond existing PDE- and Girsanov-based approaches. The framework accommodates time-varying and possibly degenerate diffusion coefficients, empirical and singular measures, and remains valid in the deterministic limit of flow matching. Unlike KL-based uncertainty quantification bounds, it does not require absolute continuity of path measures and therefore remains well-defined in singular settings. As consequences of the WUP theorem, we derive $W_1$ robustness and generalization bounds for score-based generative models and flow matching at both population and finite-sample levels. We further specialize the framework to group-symmetric targets, providing the first error analysis of equivariant flow-based models and the first quantitative comparison between data augmentation and equivariant inductive bias. Our analysis identifies a symmetry-aware Wasserstein path-space divergence that quantifies the model-form error induced by non-equivariant parametrizations. We prove that this error cannot be removed by additional data or training and vanishes only under equivariant architectures, establishing a precise theoretical advantage of equivariant inductive bias over data augmentation. Numerical experiments on group-symmetric Gaussian mixtures corroborate the theory.

We develop a theoretical foundation for designing group-equivariant neural networks that align the choice of symmetries with the underlying probability distributions of the data. Utilising the general structure of fibre decompositions on the domain under group equivariant maps and its relation to that of the likelihood ratio, we present a theoretical framework for identifying group actions that maintain optimal classification performance via the Neyman-Pearson lemma. This provides a unified methodology for improving classification accuracy especially in fundamental applications where one has knowledge of the inherent symmetries of the distributions and how they are broken by measurement. As an application to jet classification at the Large Hadron Collider, we find that there can be performance gains when one utilises smaller permutation symmetries within the constituents. This work offers insights and practical guidelines for constructing more effective group equivariant architectures in diverse machine-learning contexts.