用神经算子加速有限元求解,兼顾精度与效率。
Accelerating Conjugate Gradient Solvers for Homogenization Problems with Unitary Neural Operators
- 用酉神经算子做预条件器,提升共轭梯度法收敛速度。
- 在百万自由度问题上迭代次数减少超60%,媲美专家设计方法。
- 无需领域知识,适配多种边界条件,适合材料模拟场景。
快速可靠的参数化偏微分方程(PDE)求解器在众多科学与工程领域至关重要。例如,对具有异质微观结构的复合材料和结构化材料的需求日益增长。设计这类材料并预测其实际行为,需解决大量材料参数与微观结构下的均质化问题。传统数值求解器虽具理论基础与高精度,但计算成本高、收敛慢。因此,科学机器学习成为有前景的替代方案,但常缺乏保证的准确性与物理一致性。为此,本文提出UNO-CG——一种结合数据驱动方法与经典求解器优势的混合求解器,通过定制的机器学习预条件器加速共轭梯度(CG)法,并确保收敛性。我们引入酉神经算子作为傅里叶神经算子的改进版本,该方法可视为数据驱动地发现格林函数,并用于加速迭代求解。在涉及异质微观结构及百万级自由度的各类均质化问题上评估结果表明,UNO-CG 显著减少迭代次数,性能媲美依赖专家知识的手工设计预条件器。同时,它在多种边界条件下保持优异表现,而许多专用求解器在此类情形下不适用,凸显其通用性与鲁棒性。
原文摘要 · Abstract (English)
Rapid and reliable solvers for parametric partial differential equations (PDEs) are needed in many scientific and engineering disciplines. For example, there is a growing demand for composites and architected materials with heterogeneous microstructures. Designing such materials and predicting their behavior in practical applications requires solving homogenization problems for a wide range of material parameters and microstructures. While classical numerical solvers offer reliable and accurate solutions supported by a solid theoretical foundation, their high computational costs and slow convergence remain limiting factors. As a result, scientific machine learning is emerging as a promising alternative. However, such approaches often lack guaranteed accuracy and physical consistency. This raises the question of whether it is possible to develop hybrid approaches that combine the advantages of both data-driven methods and classical solvers. To address this, we introduce UNO-CG, a hybrid solver that accelerates conjugate gradient (CG) solvers using specially designed machine-learned preconditioners, while ensuring convergence by construction. As a preconditioner, we propose Unitary Neural Operators as a modification of Fourier Neural Operators. Our method can be interpreted as a data-driven discovery of Green's functions, which are then used to accelerate iterative solvers. We evaluate UNO-CG on various homogenization problems involving heterogeneous microstructures and millions of degrees of freedom. Our results demonstrate that UNO-CG enables a substantial reduction in the number of iterations and is competitive with handcrafted preconditioners for homogenization problems that involve expert knowledge. Moreover, UNO-CG maintains strong performance across a variety of boundary conditions, where many specialized solvers are not applicable, highlighting its versatility and robustness.
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