Molnar Sandor M, Godfrey Joseph, Song Binyang
Institute of Astronomy and Astrophysics, Academia Sinica, Taipei, Taiwan, Republic of China.
Virginia Tech, Falls Church, VA, USA.
Heliyon. 2024 Oct 1;10(23):e38799. doi: 10.1016/j.heliyon.2024.e38799. eCollection 2024 Dec 15.
Using traditional machine learning (ML) methods may produce results that are inconsistent with the laws of physics. In contrast, physics-based models of complex physical, biological, or engineering systems incorporate the laws of physics as constraints on ML methods by introducing loss terms, ensuring that the results are consistent with these laws. However, accurately deriving the nonlinear and high order differential equations to enforce various complex physical laws is non-trivial. There is a lack of comprehensive guidance on the formulation of residual loss terms. To address this challenge, this paper proposes a new framework based on the balance equations, which aims to advance the development of PIML across multiple domains by providing a systematic approach to constructing residual loss terms that maintain the physical integrity of PDE solutions. The proposed balance equation method offers a unified treatment of all the fundamental equations of classical physics used in models of mechanical, electrical, and chemical systems and guides the derivation of differential equations for embedding physical laws in ML models. We show that all of these equations can be derived from a single equation known as the generic balance equation, in conjunction with specific constitutive relations that bind the balance equation to a particular domain. We also provide a few simple worked examples how to use our balance equation method in practice for PIML. Our approach suggests that a single framework can be followed to incorporate physics into ML models. This level of generalization may provide the basis for more efficient methods of developing physics-based ML for complex systems.
使用传统的机器学习(ML)方法可能会产生与物理定律不一致的结果。相比之下,基于物理的复杂物理、生物或工程系统模型通过引入损失项将物理定律纳入对ML方法的约束中,确保结果符合这些定律。然而,准确推导用于执行各种复杂物理定律的非线性和高阶微分方程并非易事。在剩余损失项的公式制定方面缺乏全面的指导。为应对这一挑战,本文提出了一种基于平衡方程的新框架,旨在通过提供一种系统方法来构建保持偏微分方程(PDE)解物理完整性的剩余损失项,推动跨多个领域的物理增强机器学习(PIML)发展。所提出的平衡方程方法对机械、电气和化学系统模型中使用的所有经典物理基本方程进行统一处理,并指导将物理定律嵌入ML模型的微分方程推导。我们表明,所有这些方程都可以从一个称为通用平衡方程的单一方程,结合将平衡方程与特定领域联系起来的特定本构关系推导得出。我们还提供了一些简单的实例,说明如何在实践中使用我们的平衡方程方法进行PIML。我们的方法表明,可以遵循一个单一框架将物理纳入ML模型。这种通用性水平可能为开发用于复杂系统的基于物理的ML的更高效方法提供基础。