arXiv:2509.19710stat.MEcs.LG2025-09被引 1

用概率森林方法发现科学方程,能自动平衡精度与复杂度。

Probabilistic Symbolic Regression for Equation Discovery via Operator-induced and Regularized Symbolic Forests

  • 将公式建模为符号树集成,通过正则化控制复杂度。
  • 在噪声数据中实现更高预测精度和稳定结构恢复。
  • 适合需要可解释模型的科学发现与材料设计场景。

符号回归已成为人工智能驱动科学发现的强大工具,可通过数据直接学习可解释的解析表达式以揭示支配关系。现有方法常依赖启发式搜索,在噪声环境下难以平衡预测精度与表达复杂度,且对符号不确定性缺乏充分表征。目前尚无统一处理上述挑战的概率方法。本文提出一种概率符号回归框架,将数学表达式表示为符号树的集成。通过对树拓扑施加正则化先验以控制表达复杂度,利用基于奥卡姆窗口的后验摘要捕捉多个合理符号模型间的不确定性。针对现有符号回归理论研究有限的问题,我们建立了当符号表达逼近底层关系任意接近时的后验集中性保证,并在存在精确有限公式时达到近参数率。此外,还在符号误设条件下获得尖锐的择优集中结果。与先进方法对比显示,本框架在学习基准科学方程时具有更优预测精度、最优符号复杂度及稳定结构恢复能力,并在一项具有挑战性的材料发现应用中识别出具有科学意义的描述符公式。

原文摘要 · Abstract (English)

Symbolic regression has emerged as a powerful tool for artificial intelligence-driven scientific discovery by learning interpretable analytical expressions that reveal governing relationships directly from data. Existing methods, however, often rely on heuristic search, struggle to balance predictive accuracy with expression complexity in noisy settings, and offer limited characterization of symbolic uncertainty. Probabilistic approaches that address these challenges in a unified manner remain underexplored. We introduce a probabilistic symbolic regression framework that represents mathematical expressions as ensembles of symbolic trees. A regularizing prior over tree topology controls expression complexity, while an Occam's window-based posterior summary captures uncertainty across multiple plausible symbolic models. Given the limited existing theoretical treatment of symbolic regression, we develop posterior concentration guarantees when symbolic expressions approximate the underlying relationship arbitrarily well, with a near-parametric rate when an exact finite formula exists. Additionally, we establish a sharp oracle concentration result under symbolic misspecification. Comparisons of our proposed framework with state-of-the-art competitors demonstrate superior predictive accuracy, optimal symbolic complexity, and stable structural recovery when learning benchmark scientific equations, together with the identification of scientifically interpretable descriptor formulas in a challenging materials discovery application.

符号回归概率建模科学发现可解释性

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