Approximation-Generalization Trade-offs under (Approximate) Group Equivariance

Mircea Petrache, Shubhendu Trivedi

Keywords: Equivariance, Invariance, Generalization, Equivariant Neural Networks, Approximation Error

TL;DR: We prove results that tease out conditions under which the model symmetry is optimal for a given data symmetry in (approximate) group equivariant machine learning methods..

Abstract: The explicit incorporation of task-specific inductive biases through symmetry has emerged as a general design precept in the development of high-performance machine learning models. For example, group equivariant neural networks have demonstrated impressive performance across various domains and applications such as protein and drug design. A prevalent intuition about such models is that the integration of relevant symmetry results in enhanced generalization. Moreover, it is posited that when the data and/or the model exhibits only approximate or partial symmetry, the optimal or best-performing model is one where the model symmetry aligns with the data symmetry. In this paper, we conduct a formal unified investigation of these intuitions. To begin, we present quantitative bounds that demonstrate how models capturing task-specific symmetries lead to improved generalization. Utilizing this quantification, we examine the more general question of dealing with approximate/partial symmetries. We establish, for a given symmetry group, a quantitative comparison between the approximate equivariance of the model and that of the data distribution, precisely connecting model equivariance error and data equivariance error. Our result delineates the conditions under which the model equivariance error is optimal, thereby yielding the best-performing model for the given task and data.

Submission Number: 9032