用热力学原理训练神经网络,自动发现流体模型中的未知关系。
GIMLET: Generalizable and Interpretable Model Learning through Embedded Thermodynamics
- 基于非平衡热力学的变分原理,用神经网络参数化能量与耗散函数。
- 学习到的模型在多个流体系统上表现良好,且自由能单调下降。
- 无需预设函数库,结果可解释且能跨数据集迁移。
我们提出一种数据驱动框架,用于发现流体流动与标量输运模型中的本构关系。假设速度场或标量场可测量,该方法将控制方程中未知的闭合项建模为神经网络。目标仅是发现本构关系,而时间导数、对流项和压力梯度项保持已知。方法基于非平衡热力学的变分原理,系统动力由自由能泛函与耗散泛函定义,未知本构项为这些泛函对状态变量的泛函导数。通过神经网络参数化自由能与耗散泛函,并利用自动微分计算其导数,实现热力学一致性:保证总自由能单调衰减,熵产生非负。所提方法称为GIMLET(通用且可解释的模型学习),避免了依赖预先设定的候选函数库,如稀疏回归或符号识别方法。学习模型具有可迁移性——从一个数据集学到的泛函可应用于遵循相同底层方程的不同数据集。此外,推断出的自由能与耗散函数提供了对动态过程的直接物理解释。该框架在多个基准系统上验证,包括黏性Burgers方程、Kuramoto-Sivashinsky方程,以及牛顿与非牛顿流体的不可压缩Navier-Stokes方程。
原文摘要 · Abstract (English)
We develop a data-driven framework for discovering constitutive relations in models of fluid flow and scalar transport. Under the assumption that velocity and/or scalar fields are measured, our approach infers unknown closure terms in the governing equations as neural networks. The target to be discovered is the constitutive relations only, while the temporal derivative, convective transport terms, and pressure-gradient term in the governing equations are prescribed. The formulation is rooted in a variational principle from non-equilibrium thermodynamics, where the dynamics is defined by a free-energy functional and a dissipation functional. The unknown constitutive terms arise as functional derivatives of these functionals with respect to the state variables. To enable a flexible and structured model discovery, the free-energy and dissipation functionals are parameterized using neural networks, while their functional derivatives are obtained via automatic differentiation. This construction enforces thermodynamic consistency by design, guaranteeing monotonic decay of the total free energy and non-negative entropy production. The resulting method, termed GIMLET (Generalizable and Interpretable Model Learning through Embedded Thermodynamics), avoids reliance on a predefined library of candidate functions, unlike sparse regression or symbolic identification approaches. The learned models are generalizable in that functionals identified from one dataset can be transferred to distinct datasets governed by the same underlying equations. Moreover, the inferred free-energy and dissipation functions provide direct physical interpretability of the learned dynamics. The framework is demonstrated on several benchmark systems, including the viscous Burgers equation, the Kuramoto--Sivashinsky equation, and the incompressible Navier--Stokes equations for both Newtonian and non-Newtonian fluids.
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