Emergent Mind

Expressive Sign Equivariant Networks for Spectral Geometric Learning

(2312.02339)
Published Dec 4, 2023 in cs.LG , cs.AI , and stat.ML

Abstract

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. Code is available at https://github.com/cptq/Sign-Equivariant-Nets.

Overview

  • The paper introduces neural networks that respect the symmetries of eigenvectors and are sign equivariant rather than invariant.

  • Sign equivariance is shown to be beneficial for tasks that involve processing eigenvectors, allowing for more expressive representations.

  • The authors present a formal analysis and develop novel sign-equivariant neural network architectures.

  • Numerical experiments on synthetic datasets demonstrate the theoretical advantages of sign equivariant models.

  • The paper concludes by asserting the potential of sign equivariant networks to improve geometric deep learning tasks.

In the paper titled "Expressive Sign Equivariant Networks for Spectral Geometric Learning," researchers introduce a novel approach to developing neural network architectures that respect the symmetries of eigenvectors associated with the structure of data. In many machine learning applications, such as processing data on manifolds or graphs, it is crucial to handle eigenvectors that are sign and basis symmetric; these vectors can flip sign or change basis without changing their intrinsic meaning. Traditionally, models invariant to such symmetries have been used to improve empirical performances across various tasks.

The primary contribution of this work is to argue that sign equivariance, as opposed to invariance, can be significantly more beneficial for tasks involving the processing of eigenvectors. Sign equivariance ensures that the output of a function changes in a structured way—a sign flip—when the input eigenvector is sign-flipped, maintaining positional information that is vital in certain applications, like link prediction in graphs. The paper proceeds to establish a formal connection between sign equivariance and the ability to learn more expressive representations, particularly for edge representations in graphs and orthogonally equivariant models for point cloud data.

To implement sign equivariant models practically, the authors present a theoretical analysis leading to the design of novel sign-equivariant neural network architectures. They encounter an initial challenge: popular approaches to constructing equivariant networks, which mingle equivariant linear maps with elementwise nonlinearities, fall short in providing adequate expressive power for sign equivariance. Therefore, the authors provide an analytical characterization of sign equivariant polynomial functions and demonstrate how their construction can inspire the development of equivariant neural network architectures that embody the same expressiveness.

Empirical validation confirms the theoretical benefits of sign equivariant models. The researchers conduct numerical experiments on synthetic datasets related to link prediction and node clustering problems, which reinforce the utility of the proposed sign equivariant approach. The networks designed not only approximate sign equivariant polynomials but also exhibit universality properties, suggesting that they are capable of learning any sign equivariant function under certain conditions. Lastly, the authors extend their findings by characterizing and discussing sign invariant polynomials, providing an alternative proof of the universality of SignNet, a previously presented neural network.

In conclusion, this paper advances the field of geometric deep learning by tackling the treatment of eigenvector symmetries with sign equivariant functions, enabling the learning of richer and more informative representations. The presented architectures offer an efficient and powerful tool for geometric learning tasks with significant potential to outperform existing methods that solely rely on sign invariance.

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