arXiv:2606.23219cs.AI2026-06

自动判断何时启用物理先验,提升科学机器学习的准确性与可靠性。

SPADE: Structure-Prior Adaptive Decision Estimation

论文配图:SPADE: Structure-Prior Adaptive Decision Estimation
图 1 · 摘自论文原文
  • 通过检验数据是否支持物理先验,决定是否启用及强度。
  • 将正确先验下的误差从10.3%降至2.6%,接近最优表现。
  • 适合需融合物理规律的科研场景,如动力系统建模与参数估计。

物理结构先验(如守恒律、哈密顿形式、对称性)在正确时可提升科学机器学习性能,但误设时会降低预测效果。现有方法通常固定施加某类先验或调节软惩罚,缺乏判断是否使用、如何使用、使用何种先验的校准规则。本文提出SPADE:结构先验自适应决策估计,将问题建模为对无约束估计器中违背结构部分的收缩。SPADE采用一个精确的假设检验和一个估计量:检验判断先验是否被数据支持,Stein无偏James-Stein收缩以$O(σ^2/n)$的最优率设定施加强度,仅当检验通过时才硬性启用先验。同一检验可实现嵌套结构选择的一致性及非嵌套约束族中的子集发现控制(Benjamini-Hochberg)。在线性子空间先验、水库守恒律、杜芬动力系统的非线性哈密顿先验上,SPADE逼近最优表现,优于神经网络基线,将正确先验下的遗憾从10.3%降至2.6%,达到100%结构选择准确率,仅需交叉验证1/71的求解次数,且能可控地恢复部分规律。

原文摘要 · Abstract (English)

Physical-structure priors such as conservation laws, Hamiltonian forms, and symmetries can improve scientific machine learning when correct, but can degrade predictions when misspecified. Existing methods usually enforce a chosen structure or tune a soft penalty, without a calibrated rule for deciding whether to impose a prior, how strongly to impose it, which prior to use, or which subset of candidate laws holds. We introduce SPADE, Structure-Prior Adaptive Decision Estimation, a closed-form framework that treats this problem as shrinkage of the structure-violating block of an unconstrained estimator. SPADE uses one exact specification test and one estimand: the test decides whether the prior is supported by data, Stein-unbiased James-Stein shrinkage sets the enforcement strength with an $O(σ^2/n)$ oracle guarantee, and a gate commits to the hard prior only when the test certifies it. The same test yields consistent nested structure selection and Benjamini-Hochberg control for subset discovery in non-nested constraint families. Across a linear-subspace prior, a reservoir conservation law, and a nonlinear Hamiltonian prior on Duffing dynamics, SPADE tracks the oracle, beats a neural-network baseline, reduces correct-prior regret from $10.3\%$ to $2.6\%$, matches cross-validation with $1/71$ of the solves, selects the correct structure with $100\%$ accuracy, and recovers partial laws with controlled false relaxation.

科学机器学习物理先验结构选择模型评估

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