Recent work has shown the utility of developing machine learning models that respect the structure and symmetries of eigenvectors. These works promote sign invariance, since for any eigenvector v the negation -v is also an eigenvector. However, we show that sign invariance is theoretically limited for tasks such as building orthogonally equivariant models and learning node positional encodings for link prediction in graphs. In this work, we demonstrate the benefits of sign equivariance for these tasks. To obtain these benefits, we develop novel sign equivariant neural network architectures. Our models are based on a new analytic characterization of sign equivariant polynomials and thus inherit provable expressiveness properties. Controlled synthetic experiments show that our networks can achieve the theoretically predicted benefits of sign equivariant models.

Equivariant neural networks are designed to respect symmetries through their architecture, boosting generalization and sample efficiency when those symmetries are present in the data distribution. Real-world data, however, often departs from perfect symmetry because of noise, structural variation, measurement bias, or other symmetry-breaking effects. Strictly equivariant models may struggle to fit the data, while unconstrained models lack a principled way to leverage partial symmetries. Even when the data is fully symmetric, enforcing equivariance can hurt training by limiting the model to a restricted region of the parameter space. Guided by homotopy principles, where an optimization problem is solved by gradually transforming a simpler problem into a complex one, we introduce Adaptive Constrained Equivariance (ACE), a constrained optimization approach that starts with a flexible, non-equivariant model and gradually reduces its deviation from equivariance. This gradual tightening smooths training early on and settles the model at a data-driven equilibrium, balancing between equivariance and non-equivariance. Across multiple architectures and tasks, our method consistently improves performance metrics, sample efficiency, and robustness to input perturbations compared with strictly equivariant models and heuristic equivariance relaxations.

In hierarchal order of molecular geometry, we compare the performances of Geometric Quantum Machine Learning models. Two molecular datasets are considered: the simplistic linear shaped LiH-molecule and the trigonal pyramidal molecule NH3. Both accuracy and generalizability metrics are considered. A classical equivariant model is used as a baseline for the performance comparison. The comparative performance of Quantum Machine Learning models with no symmetry equivariance, rotational and permutational equivariance, and graph embedded permutational equivariance is investigated. The performance differentials and the molecular geometry in question reveals the criteria for choice of models for generalizability. Graph embedding of features is shown to be an effective pathway to greater trainability for geometric datasets. Permutational symmetric embedding is found to be the most generalizable quantum Machine Learning model for geometric learning.

Despite their successes, such networks can be difficult to optimize and require careful hyperparameter tuning to train successfully.

Y et, real-world data are seldom strictly equivariant.

The appendix is organized as follows. In Appendix A, we report results for additional bounds for SVHN and ImageNet. We also report the compression size corresponding to our best bound values and compare it to the compression size obtained through standard pruning. Furthermore, in Appendix A.1 we prove why models cannot both be compressible and fit random labels. In Appendix B, we describe how optimization over hyperparameters like the intrinsic dimension impact the P AC-Bayes bound In Appendix C, we show how our P AC-Bayes bound benefit from transfer learning.

A natural approach for building Set2Graph models is to characterize all linear equivariant set-to-hypergraph layers and stack them with non-linear activations.

This model takes advantage of the of the azimuthal correlations known to exist in fibre speckle patterns and naturally accounts for the difference in spatial arrangement between input and speckle patterns. In addition, we use a second post-processing network to remove circular artifacts, fill gaps, and sharpen the images, which is required due to the nature of optical fibre transmission. This two stage approach allows for the inspection of the predicted images produced by the more robust physically motivated equivariant model, which could be useful in a safety-critical application, or by the output of both models, which produces high quality images. Further, this model can scale to previously unachievable resolutions of imaging with multi-mode optical fibres and is demonstrated on 256 256 pixel images.