arXiv:2603.24638cs.LGcond-mat.mtrl-sci2026-03被引 4

无约束模型也能学出物理对称性,只需简单数据增强。

How unconstrained machine-learning models learn physical symmetries

  • 用新度量方法分析模型如何隐式学习对称性
  • 发现简单数据增强可让模型逼近对称行为
  • 适合关注物理一致性与模型可扩展性的研究者

物理模拟中的机器学习模型常需严格满足基本对称性。尽管受限模型能精确保证对称性,但许多无约束模型在未强制旋转对称性的情况下仍表现出色,且通过简单数据增强可学习到高精度的近似等变行为。本文提出严格度量方法,评估此类模型输出满足等变条件的准确度。我们对基于Transformer的两类无约束模型(用于原子模拟的图神经网络与粒子物理的PointNet风格架构)进行分析,揭示对称性信息在各层的处理方式及训练过程中的学习机制。据此建立诊断模型谱失效模式的严谨框架,并证明:通过战略性注入最小必要归纳偏置,可在保持无约束架构高表达力和可扩展性的前提下,实现更优的稳定性和准确性。

原文摘要 · Abstract (English)

The requirement of generating predictions that exactly fulfill the fundamental symmetry of the corresponding physical quantities has profoundly shaped the development of machine-learning models for physical simulations. In many cases, models are built using constrained mathematical forms that ensure that symmetries are enforced exactly. However, unconstrained models that do not obey rotational symmetries are often found to have competitive performance, and to be able to \emph{learn} to a high level of accuracy an approximate equivariant behavior with a simple data augmentation strategy. In this paper, we introduce rigorous metrics to measure the symmetry content of the learned representations in such models, and assess the accuracy by which the outputs fulfill the equivariant condition. We apply these metrics to two unconstrained, transformer-based models operating on decorated point clouds (a graph neural network for atomistic simulations and a PointNet-style architecture for particle physics) to investigate how symmetry information is processed across architectural layers and is learned during training. Based on these insights, we establish a rigorous framework for diagnosing spectral failure modes in ML models. Enabled by this analysis, we demonstrate that one can achieve superior stability and accuracy by strategically injecting the minimum required inductive biases, preserving the high expressivity and scalability of unconstrained architectures while guaranteeing physical fidelity.

对称性学习无约束模型物理一致性数据增强

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