Equivariant Neural Networks

We introduce Clifford Kolmogorov-Arnold Network (ClKAN), a flexible and efficient architecture for function approximation in arbitrary Clifford Algebra spaces. We propose the use of Randomized Quasi-Monte Carlo grid generation as a solution to the exponential scaling associated with higher-dimensional algebras. Our ClKAN also introduces new batch normalization strategies to deal with variable domain input. ClKAN finds application in scientific discovery and engineering, and is validated in synthetic and physics-inspired tasks.

A growing number of neural architectures have been proposed to enforce geometric constraints, including projection-based networks, exponential-map updates, constrained output layers, and manifold neural ODEs. We provide a unified framework for these geometry-preserving architectures by organizing them according to where and how constraints are enforced, either throughout the intermediate layers or only at the final output. This perspective reveals several gaps in the existing theory. To address these gaps, we prove high-level approximation theorems for projected neural ODEs, intermediate augmented architectures, and final augmented architectures on prox-regular constraint sets, including smooth manifolds with boundary. Numerical experiments on synthetic dynamics over S^2, the disk, SO(3), together with real-world protein backbone data on SE(3), demonstrate exact feasibility for analytic updates and show that the final augmentation have simpler architecture and outperform in most tasks considered. When the constraint set is unknown, we learn projections via small-time heat-kernel limits, showing diffusion/flow-matching can be used as data-based projections. Moreover, we also the demonstrate the usefulness of the architectures that enforce non-convex constraints for path planning on manifolds with boundary.

Low-resolution image representation can be regarded as a special form of sparse representation that retains only low-frequency information while discarding high-frequency components. This property reduces storage and transmission costs and benefits various image processing tasks. However, a key challenge is to preserve essential visual content while maintaining the ability to accurately reconstruct the original images. This work proposes LR2Flow, a nonlinear framework that learns low-resolution image representations by integrating wavelet tight frame blocks with normalizing flows. We conduct a reconstruction error analysis of the proposed network, which demonstrates the necessity of designing invertible neural networks in the wavelet tight frame domain. Experimental results on various tasks, including image rescaling, compression, and denoising, demonstrate the effectiveness of the learned representations and the robustness of the proposed framework. Code is available at https://github.com/Evanescentlove/LR2Flow-main.

Learned image reconstruction has become a pillar in computational imaging and inverse problems. Among the most successful approaches are learned iterative networks, which are formulated by unrolling classical iterative optimisation algorithms for solving variational problems. While the underlying algorithm is usually formulated in the functional analytic setting, learned approaches are often viewed as purely discrete. In this survey we present a unified operator view for learned iterative networks. Specifically, we formulate a learned reconstruction operator, defining how to compute, and separately the learning problem, which defines what to compute. In this setting we present common approaches and show that many approaches are closely related in their core. We review linear as well as non-linear inverse problems in this framework and present a short numerical study to conclude.

Normalizing flows are deep generative models that enable efficient likelihood estimation and sampling through invertible transformations. A key challenge is to design linear layers that enhance expressiveness while maintaining efficient computation of the Jacobian determinant and inverse. We introduce a novel invertible linear layer based on the product of circulant and diagonal matrices. This decomposition reduces parameter complexity from $\mathcal{O}(n^2)$ to $\mathcal{O}(mn)$ using $m$ diagonal matrices and $m-1$ circulant matrices while still approximating general linear transformations. By leveraging the Fast Fourier Transform, our approach reduces the time complexity of matrix inversion from $\mathcal{O}(n^3)$ to $\mathcal{O}(mn\log n)$ and that of computing the log-determinant from $\mathcal{O}(n^3)$ to $\mathcal{O}(mn)$, where $n$ is the input dimension. We build upon this layer to develop Circulant-Diagonal Flow (CDFlow), which achieves strong density estimation on natural image datasets and effectively models data with inherent periodic structure. Furthermore, CDFlow significantly accelerates key operations in normalizing flows, providing practical benefits for scalable generative modeling.

Flow matching models generate high-fidelity molecular geometries but incur significant computational costs during inference, requiring hundreds of network evaluations. This inference overhead becomes the primary bottleneck when such models are employed in practice to sample large numbers of molecular candidates. This work discusses a training-free caching strategy that accelerates molecular geometry generation by predicting intermediate hidden states across solver steps. The proposed method operates directly on the SE(3)-equivariant backbone, is compatible with pretrained models, and is orthogonal to existing training-based accelerations and system-level optimizations. Experiments on the GEOM-Drugs dataset demonstrate that caching achieves a twofold reduction in wall-clock inference time at matched sample quality and a speedup of up to 3x compared to the base model with minimal sample quality degradation. Because these gains compound with other optimizations, applying caching alongside other general, lossless optimizations yield as much as a 7x speedup.

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.

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.

One of the primary reasons behind the success of neural networks has been the emergence of an array of new, highly-successful optimizers, perhaps most importantly the Adam optimizer. It is widely used for training neural networks, yet notoriously hard to interpret. Lacking a clear physical intuition, Adam is difficult to generalize to manifolds. Some attempts have been made to directly apply parts of the Adam algorithm to manifolds or to find an underlying structure, but a full generalization has remained elusive. In this work a new approach is presented that leverages the special structure of the manifolds which are relevant for optimization of neural networks, such as the Stiefel manifold, the symplectic Stiefel manifold and the Grassmann manifold: all of these are homogeneous spaces and as such admit a global tangent space representation. This is a common vector space, often called the Lie subspace, that makes the generalization of all steps in the Adam optimizer (as well as other optimizers) possible. It is thus possible to extend the Adam optimizer to manifolds without a projection step, something that was not possible before. The resulting algorithm is then applied to train transformers and a symplectic autoencoder for which orthogonality constraints are enforced up to machine precision and we conclusively demonstrate the advantage of the proposed optimizer over existing methods.

Training convolutional neural networks at scale demands substantial memory, largely because intermediate activations must be stored for backpropagation. Existing remedies (checkpointing, invertible architectures, or gradient-approximation methods such as randomized automatic differentiation) either add significant computation, impose architectural constraints, or require non-trivial code changes. We propose XConv, a near-drop-in replacement for standard 2D and 3D convolutional layers that addresses all three: it preserves standard backpropagation, imposes no architectural constraints, and integrates into existing codebases with minimal changes. XConv exploits the algebraic structure of convolutional weight gradients, storing highly compressed projections of the activations rather than the full tensors and approximating the gradients via multi-channel randomized trace estimation. The number of probing vectors sets a memory-accuracy tradeoff and recovers the exact gradient in the limit. We establish convergence guarantees and error bounds for the estimator, showing that its gradient-error variance is comparable to that of stochastic gradient descent. Empirically, XConv matches exact-gradient methods across classification, generative modeling, super-resolution, inpainting, and segmentation, with gaps that narrow as the number of probing vectors grows, while reducing activation memory by a factor of two or more when convolutional activations dominate, and remaining computationally competitive with optimized convolution kernels at larger batch sizes. At half precision the gradient-approximation error falls to the rounding floor, so XConv adds essentially no error beyond that of low-precision arithmetic. The savings matter most where activation memory rather than compute is the binding constraint, such as high-resolution and volumetric training and on-device finetuning.