用物理先验提升神经网络效率,快速准确模拟纳米级热传导。
Physics Enhanced Deep Surrogates for the Phonon Boltzmann Transport Equation
- 结合傅里叶求解器与神经网络,引入物理约束提升数据效率。
- 仅需300次高保真计算,误差低于5%,可设计导热系数12-85 W/mK材料。
- 适用于需要反复优化的纳米热材料设计,尤其适合非扩散主导场景。
在微电子、热电及能量转换技术中,实现纳米尺度可控热流设计至关重要。此时声子输运遵循玻尔兹曼输运方程(BTE),但其求解成本过高,难以用于逆向设计循环。现有代理模型或速度慢或精度差:宏观求解器可能高估导热率数百个百分点,而数据驱动的算子学习通常需数千次高保真仿真。本文提出物理增强型深度代理模型(PEDS),将可微分傅里叶求解器与神经生成器结合,并引入基于不确定性的主动学习。傅里叶求解器提供物理归纳偏置,网络学习几何相关修正项与混合系数,以衔接宏观与纳米行为。PEDS相较纯数据驱动方法减少70%训练数据需求,仅用300次高保真BTE仿真即达约5%相对误差,成功设计出导热系数12–85 W m⁻¹ K⁻¹的多孔结构,平均设计误差为4%。所学混合参数可恢复球状-扩散过渡特性,提升分布外鲁棒性。结果表明,嵌入简单可微的低阶物理模型能显著提升代理模型的数据效率与可解释性,使重复的偏微分方程约束优化成为纳米热材料设计的可行方案。
原文摘要 · Abstract (English)
Designing materials with controlled heat flow at the nano-scale is central to advances in microelectronics, thermoelectrics, and energy-conversion technologies. At these scales, phonon transport follows the Boltzmann Transport Equation (BTE), which captures non-diffusive (ballistic) effects but is too costly to solve repeatedly in inverse-design loops. Existing surrogate approaches trade speed for accuracy: fast macroscopic solvers can overestimate conductivities by hundreds of percent, while recent data-driven operator learners often require thousands of high-fidelity simulations. This creates a need for a fast, data-efficient surrogate that remains reliable across ballistic and diffusive regimes. We introduce a Physics-Enhanced Deep Surrogate (PEDS) that combines a differentiable Fourier solver with a neural generator and couples it with uncertainty-driven active learning. The Fourier solver acts as a physical inductive bias, while the network learns geometry-dependent corrections and a mixing coefficient that interpolates between macroscopic and nano-scale behavior. PEDS reduces training-data requirements by up to 70% compared with purely data-driven baselines, achieves roughly 5% fractional error with only 300 high-fidelity BTE simulations, and enables efficient design of porous geometries spanning 12-85 W m$^{-1}$ K$^{-1}$ with average design errors of 4%. The learned mixing parameter recovers the ballistic-diffusive transition and improves out of distribution robustness. These results show that embedding simple, differentiable low-fidelity physics can dramatically increase surrogate data-efficiency and interpretability, making repeated PDE-constrained optimization practical for nano-scale thermal-materials design.
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