用图结构自动发现材料本构关系,提升精度与可解释性。
Beyond empirical models: Discovering new constitutive laws in solids with graph-based equation discovery
- 将方程建模为带参数依赖的有向图,实现符号表达式自由生成。
- 在合金钢和锂金属数据上发现新本构模型,精度优于传统经验模型。
- 适合需要可解释性建模的材料科学领域,尤其复杂现象建模。
本构模型是固体力学与材料科学的基础,用于定量描述和预测材料在不同载荷下的响应。传统经验模型依赖专家直觉和预设函数形式,泛化能力差且难以推广。本文提出一种基于图结构的方程发现框架,可直接从多源实验数据中自动发现本构关系。该框架将方程表示为有向图,节点代表运算符与变量,边表示计算关系,边特征编码参数依赖,从而生成并优化包含未定材料参数的自由形式符号表达式。利用该框架,我们发现了合金钢中应变率效应及锂金属变形行为的新本构模型。相比传统经验模型,新模型具有更紧凑的解析结构,且精度更高。该方法为数据驱动科学建模提供了通用、可解释的路径,尤其适用于传统经验公式难以表征复杂物理现象的场景。
原文摘要 · Abstract (English)
Constitutive models are fundamental to solid mechanics and materials science, underpinning the quantitative description and prediction of material responses under diverse loading conditions. Traditional phenomenological models, which are derived through empirical fitting, often lack generalizability and rely heavily on expert intuition and predefined functional forms. In this work, we propose a graph-based equation discovery framework for the automated discovery of constitutive laws directly from multisource experimental data. This framework expresses equations as directed graphs, where nodes represent operators and variables, edges denote computational relations, and edge features encode parametric dependencies. This enables the generation and optimization of free-form symbolic expressions with undetermined material-specific parameters. Through the proposed framework, we have discovered new constitutive models for strain-rate effects in alloy steel materials and the deformation behavior of lithium metal. Compared with conventional empirical models, these new models exhibit compact analytical structures and achieve higher accuracy. The proposed graph-based equation discovery framework provides a generalizable and interpretable approach for data-driven scientific modelling, particularly in contexts where traditional empirical formulations are inadequate for representing complex physical phenomena.
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