用结构可辨识性指导方程发现,让模型更可信。
PyCC.id: A package for hypothesis-driven equation discovery with structural identifiability
- 通过定义'骨架'和领域假设,缩小方程搜索空间。
- 部分骨架具备可辨识性,能自动验证模型合理性。
- 支持神经网络、符号回归等多种方法,灵活易用。
数据驱动的方程发现本质上是逆问题,旨在从时间序列数据中直接推断系统的控制微分方程。由于该问题常为病态,常导致多个数学模型拟合效果相近。一种解决方法是在训练阶段预先融入已知假设与约束,从而缩小搜索空间。然而仍会产生多个候选模型,需依赖人工后处理。近期方法引入受特征曲线启发的‘骨架’概念,构建假设驱动的框架:用户定义骨架(对应一类常微分方程),再结合领域知识添加假设与先验,迭代优化模型。该方法优势在于部分骨架具有结构可辨识性,可用于检验骨架是否合理。此外,其模块化设计兼容多种方程发现范式(如神经网络、符号回归、稀疏回归)。本文提出 Python 工具 PyCC,将上述流程集成于一体,使研究人员和工程师能无缝定义骨架与假设,从时变数据中发现常微分方程。
原文摘要 · Abstract (English)
Data-driven equation discovery is fundamentally an inverse problem that seeks to infer the governing differential equations of a system directly from time-series measurements. A known issue is the ill-conditioned nature of the inverse problem, which frequently produces multiple mathematical models that fit the data similarly well. One path to address this issue is by incorporating known hypotheses and constraints into the training phase beforehand. While this approach effectively reduces the search space, it still results in multiple candidate models, forcing practitioners to rely on post-hoc manual filtering based on their own domain expertise. A recent approach incorporates structural `skeletons' inspired by characteristic curves (CCs), defining a hypothesis-driven methodology. In this methodology, practitioners define a skeleton, which is associated with a family of ordinary differential equations (ODEs), and then add their hypotheses and priors based on their domain knowledge to refine the obtained model iteratively. An important advantage of this approach is that some skeletons have demonstrable structural identifiability properties, which are useful for checking whether the skeleton is correct or should be discarded. Furthermore, this formalism enables the use of multiple equation discovery paradigms due to its modularity (such as neural networks, symbolic regression, and sparse regression). In this work, we present the Python library PyCC, which condenses these efforts into a flexible tool that allows researchers and engineers to seamlessly define their skeletons and hypotheses to discover ODEs from time-dependent data.
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