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To Augment or Not to Augment? Diagnosing Distributional Symmetry Breaking

Hannah Lawrence, Elyssa Hofgard, Vasco Portilheiro, Yuxuan Chen, Tess Smidt, Robin Walters

TL;DR

The paper tackles distributional symmetry breaking as a key factor limiting symmetry-based ML gains. It introduces a practical, interpretable metric $m(p_X)$ based on a two-sample classifier between the original and augmented distributions to quantify symmetry breaking. Through theory and extensive experiments, it shows that augmentation can harm or help depending on data structure, correlation between invariant and non-invariant features, and whether the symmetry breaking is task-relevant. The findings emphasize that understanding when and why equivariant methods work requires rethinking symmetry biases in data and considering locality and task dependencies. Overall, the work provides both a diagnostic tool and a nuanced theoretical framework for when symmetry biases should be applied in practice.

Abstract

Symmetry-aware methods for machine learning, such as data augmentation and equivariant architectures, encourage correct model behavior on all transformations (e.g. rotations or permutations) of the original dataset. These methods can improve generalization and sample efficiency, under the assumption that the transformed datapoints are highly probable, or "important", under the test distribution. In this work, we develop a method for critically evaluating this assumption. In particular, we propose a metric to quantify the amount of anisotropy, or symmetry-breaking, in a dataset, via a two-sample neural classifier test that distinguishes between the original dataset and its randomly augmented equivalent. We validate our metric on synthetic datasets, and then use it to uncover surprisingly high degrees of alignment in several benchmark point cloud datasets. We show theoretically that distributional symmetry-breaking can actually prevent invariant methods from performing optimally even when the underlying labels are truly invariant, as we show for invariant ridge regression in the infinite feature limit. Empirically, we find that the implication for symmetry-aware methods is dataset-dependent: equivariant methods still impart benefits on some anisotropic datasets, but not others. Overall, these findings suggest that understanding equivariance -- both when it works, and why -- may require rethinking symmetry biases in the data.

To Augment or Not to Augment? Diagnosing Distributional Symmetry Breaking

TL;DR

The paper tackles distributional symmetry breaking as a key factor limiting symmetry-based ML gains. It introduces a practical, interpretable metric based on a two-sample classifier between the original and augmented distributions to quantify symmetry breaking. Through theory and extensive experiments, it shows that augmentation can harm or help depending on data structure, correlation between invariant and non-invariant features, and whether the symmetry breaking is task-relevant. The findings emphasize that understanding when and why equivariant methods work requires rethinking symmetry biases in data and considering locality and task dependencies. Overall, the work provides both a diagnostic tool and a nuanced theoretical framework for when symmetry biases should be applied in practice.

Abstract

Symmetry-aware methods for machine learning, such as data augmentation and equivariant architectures, encourage correct model behavior on all transformations (e.g. rotations or permutations) of the original dataset. These methods can improve generalization and sample efficiency, under the assumption that the transformed datapoints are highly probable, or "important", under the test distribution. In this work, we develop a method for critically evaluating this assumption. In particular, we propose a metric to quantify the amount of anisotropy, or symmetry-breaking, in a dataset, via a two-sample neural classifier test that distinguishes between the original dataset and its randomly augmented equivalent. We validate our metric on synthetic datasets, and then use it to uncover surprisingly high degrees of alignment in several benchmark point cloud datasets. We show theoretically that distributional symmetry-breaking can actually prevent invariant methods from performing optimally even when the underlying labels are truly invariant, as we show for invariant ridge regression in the infinite feature limit. Empirically, we find that the implication for symmetry-aware methods is dataset-dependent: equivariant methods still impart benefits on some anisotropic datasets, but not others. Overall, these findings suggest that understanding equivariance -- both when it works, and why -- may require rethinking symmetry biases in the data.

Paper Structure

This paper contains 64 sections, 4 theorems, 63 equations, 44 figures, 9 tables, 6 algorithms.

Key Result

Theorem 1

In the under-parameterized ridgeless setting, assuming $\Sigma$ is full-rank, $\mathbb{E}[R_X(\hat{\beta})] = \frac{\sigma^2 d}{n-d-1} \ge \mathbb{E}[R_X(\hat{\beta}_\mathrm{inv})] = \frac{\sigma^2 d_0}{n- d_0 - 1}$, so augmentation helps. In contrast, for test-time symmetrization we have $\mathbb{E

Figures (44)

  • Figure 1: (a) Distributional symmetry breaking: Baseballs are likely to occur in any orientation in photos, and are therefore uniform across orbits. In contrast, coffee mugs are more likely to appear with the handle on the side. The latter is an example of distributional symmetry breaking. (b) Canonicalization: Canonicalization is when an object only ever appears in one, "canonical", orientation. This is the strongest form of distributional symmetry breaking. (c) Inherent vs. user-defined canonicalization: Datapoints can be canonicalized for reasons that are inherent, such as the orientation of a digit determining whether it is a $6$ or a $9$. However, it can also be user-defined, such as the orientation of a crystal lattice, without any deeper connection to the data-generating process.
  • Figure 2: (left) Visualizations of unrotated samples from several materials datasets, with their canonicalization visible. (right) A classifier test for determining if a sample is from the original dataset, or rotated. With no distributional symmetry breaking, then no classifier can achieve better than $50\%$ test accuracy. However, if the original dataset was fully canonicalized, the classifier can theoretically achieve perfect accuracy (for an infinite group; otherwise, $1-1/(2|G|)$).
  • Figure 3: ModelNet40 $m(p_X)$ histogram over classes.
  • Figure 4: Test accuracy vs rotated fraction for aspirin and ethanol from rMD17, OC20 surface+adsorbate, OC20 adsorbate, and QM9.
  • Figure 5: Left: The local QM9 dataset (top) and results (bottom). Right: Local ModelNet40 results.
  • ...and 39 more figures

Theorems & Definitions (4)

  • Theorem 1
  • Theorem 2
  • Theorem 3
  • Lemma 1