对比多种物理结构嵌入方式,提升神经网络的热力学一致性与鲁棒性。
A Comparative Investigation of Thermodynamic Structure-Informed Neural Networks
- 用牛顿、拉格朗日、哈密顿等不同力学框架构建热力学约束网络
- 结构保持型方法显著提升参数识别精度与热力学一致性
- 适合需要高物理保真度的科学计算与逆问题求解场景
物理信息神经网络(PINNs)为微分方程的正向与反向问题提供统一框架,但其性能和物理一致性高度依赖于控制定律的融入方式。本文系统比较了基于不同热力学形式的结构信息神经网络,涵盖保守系统的牛顿、拉格朗日、哈密顿力学,以及耗散系统的欧拉变分原理和广义不可逆热力学。通过在典型常微分和偏微分方程上的全面数值实验,定量评估了这些形式对精度、物理一致性、噪声鲁棒性和可解释性的影响。结果表明,基于牛顿残差的PINNs虽能重构系统状态,却无法可靠恢复关键物理与热力学量;而结构保持型方法显著提升了参数识别能力、热力学一致性和鲁棒性。研究为设计具有热力学一致性的模型提供了实践指导,并为将更一般的非平衡热力学结构引入物理信息机器学习奠定基础。
原文摘要 · Abstract (English)
Physics-informed neural networks (PINNs) offer a unified framework for solving both forward and inverse problems of differential equations, yet their performance and physical consistency strongly depend on how governing laws are incorporated. In this work, we present a systematic comparison of different thermodynamic structure-informed neural networks by incorporating various thermodynamics formulations, including Newtonian, Lagrangian, and Hamiltonian mechanics for conservative systems, as well as the Onsager variational principle and extended irreversible thermodynamics for dissipative systems. Through comprehensive numerical experiments on representative ordinary and partial differential equations, we quantitatively evaluate the impact of these formulations on accuracy, physical consistency, noise robustness, and interpretability. The results show that Newtonian-residual-based PINNs can reconstruct system states but fail to reliably recover key physical and thermodynamic quantities, whereas structure-preserving formulation significantly enhances parameter identification, thermodynamic consistency, and robustness. These findings provide practical guidance for principled design of thermodynamics-consistency model, and lay the groundwork for integrating more general nonequilibrium thermodynamic structures into physics-informed machine learning.
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