Approximate label symmetries improve scaling laws for ML models of hydrogen orbital densities, water vibrational modes, and 3D potential energy surfaces, with a Hessian correction for approximate cases.
Achieving Approximate Symmetry Is Exponentially Easier than Exact Symmetry
1 Pith paper cite this work. Polarity classification is still indexing.
abstract
Enforcing exact symmetry in machine learning models often yields significant gains in scientific applications, serving as a powerful inductive bias. However, recent work suggests that relying on approximate symmetry can offer greater flexibility and robustness. Despite promising empirical evidence, there has been little theoretical understanding, and in particular, a direct comparison between exact and approximate symmetry is missing from the literature. In this paper, we initiate this study by asking: What is the cost of enforcing exact versus approximate symmetry? To address this question, we introduce averaging complexity, a framework for quantifying the cost of enforcing symmetry via averaging. Our main result is an exponential separation: under standard conditions, exact symmetry requires linear averaging complexity, whereas approximate symmetry can be attained with only logarithmic complexity in the group size. To the best of our knowledge, this provides the first theoretical separation of these two cases, formally justifying why approximate symmetry may be preferable in practice. Beyond this, our tools and techniques may be of independent interest for the broader study of symmetries in machine learning.
fields
physics.chem-ph 1years
2026 1verdicts
UNVERDICTED 1representative citing papers
citing papers explorer
-
Approximate Label Symmetries Improve Data Scaling
Approximate label symmetries improve scaling laws for ML models of hydrogen orbital densities, water vibrational modes, and 3D potential energy surfaces, with a Hessian correction for approximate cases.