用代数方法实现物理对称性的精确保持,避免深度网络中的误差累积。
Exact Symmetry as Algebra: A Machine-Verified Tensor Calculus that Enforces Physical Selection Rules

- 基于群代数构造张量运算规则,使对称性天然内嵌于模型中。
- 在晶体弹性张量任务中将非法通道泄漏从10⁻²降至机器零,消除不稳定的预测。
- 适用于晶体、分子等场景,适合需要物理约束的材料与量子系统建模者。
对称性是物理科学的核心,但机器学习通常仅近似捕捉它,导致每步存在等变误差ε,随网络深度M累积为Mε;而精确等变性可在任意深度成立,我们实证了二者相差十四数量级。通过将对称性构建为张量代数的乘法规则,定义于任意有限群G的⋆G代数中,群傅里叶变换将每个张量块对角化为不可约表示块,使等变性成为内在属性;反之,要求等变性会强制采用该归一化变换,因此代数由群G决定而非人为选择。标准矩阵工具(包括弗罗贝尼乌斯最优低秩分解)可逐块迁移,已在Lean 4中机器验证,且扩展至带限紧群、230个晶格空间群及欧几里得与庞加莱对称性的紧小群纤维。该精确性具实际应用价值:在无机晶体弹性张量上,该代数对任意预测器输出强制点群选择律,将训练图网络的非法通道泄漏从10⁻²降至机器零,消除力学不稳定预测,并恢复被传统筛选丢弃的有效材料;在分子数据上,无需量子输入即揭示符合威格纳-埃克特定理的八面体选择律信号。匹配网络在分子精度上表现更优,本研究贡献了一种结构清晰、诊断性强的代数微积分,可在任意深度保持精确。
原文摘要 · Abstract (English)
Symmetry is central to the physical sciences, yet machine learning usually captures it only approximately, leaving a residual per-step equivariance error $\varepsilon$ that compounds with depth $M$ as $M\varepsilon$, whereas exact equivariance holds at unbounded depth; we demonstrate this divergence at fourteen orders of magnitude. We show that a symmetry can be made exact by construction, as the multiplication rule of a tensor algebra. In the resulting $\starG$ algebra, defined by any finite group $G$, the group-Fourier transform block-diagonalizes every tensor into irreducible-representation blocks, making equivariance intrinsic; requiring equivariance conversely \emph{forces} this suitably normalized transform, so the algebra is determined by $G$ rather than chosen. The standard matrix toolbox, including a Frobenius-optimal low-rank factorization, transfers blockwise, machine-checked in Lean~4 under an explicit axiom budget, and extends unchanged to band-limited compact groups and, under periodic boundary conditions, to all 230 crystallographic space groups and the compact little-group fibers of Euclidean and Poincaré symmetry. This exactness is an applied capability: on inorganic-crystal elastic tensors the algebra enforces point-group selection rules exactly on the output of \emph{any} predictor, driving a trained graph network's forbidden-channel leakage from $10^{-2}$ to machine zero, eliminating mechanically unstable predictions, and recovering viable materials that an unconstrained screen discards; on molecular data, with no quantum-mechanical input, it exposes octahedral selection-rule signatures consistent with the Wigner--Eckart theorem. Matched networks lead on pooled molecular accuracy, which we report plainly: the contribution is a complementary algebraic calculus, structural and diagnostic, exact at any depth.
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