用神经网络学习材料微观结构与性能的关系,既快又可解释。
Neural Contrast Expansion for Explainable Structure-Property Prediction and Random Microstructure Design
- 基于强对比展开思想,设计可解释的神经架构来学习材料性能预测模型。
- 仅需宏观性能数据即可训练,无需复杂场解测量,适合实际材料研发。
- 在导电和电磁波传播问题中,能揭示对设计有指导意义的敏感性信息。
复合材料的有效性能由其微观结构分布上的特定偏微分方程(PDE)解的集合平均定义。传统方法通过求解微观结构样本的PDE来预测性能,计算成本高但可提供可解释的灵敏度信息;另一种数据驱动方法虽更高效,但其学习到的敏感性往往不可解释。针对定义在双相微观结构上的线性自伴型PDE(如拉普拉斯、赫姆霍兹、麦克斯韦旋度-旋度方程),本文提出一种兼具高效性与可解释性的结构-性能模型。该方法基于强对比展开(SCE)形式,将无界随机场的N点相关性解析映射至有效性能。由于真实材料样本有限且解析PDE核通常不可得,我们提出神经对比展开(NCE),一种受SCE启发的架构,从结构-性能数据中学习替代的PDE核。在静态导电与电磁波传播场景下,NCE模型展现出准确且具洞察力的灵敏度信息,可用于材料设计。相比其他PDE核学习方法,NCE无需解场测量,仅需更易获取的宏观性能数据。
原文摘要 · Abstract (English)
Effective properties of composite materials are defined as the ensemble average of property-specific PDE solutions over the underlying microstructure distributions. Traditionally, predicting such properties can be done by solving PDEs derived from microstructure samples or building data-driven models that directly map microstructure samples to properties. The former has a higher running cost, but provides explainable sensitivity information that may guide material design; the latter could be more cost-effective if the data overhead is amortized, but its learned sensitivities are often less explainable. With a focus on properties governed by linear self-adjoint PDEs (e.g., Laplace, Helmholtz, and Maxwell curl-curl) defined on bi-phase microstructures, we propose a structure-property model that is both cost-effective and explainable. Our method is built on top of the strong contrast expansion (SCE) formalism, which analytically maps $N$-point correlations of an unbounded random field to its effective properties. Since real-world material samples have finite sizes and analytical PDE kernels are not always available, we propose Neural Contrast Expansion (NCE), an SCE-inspired architecture to learn surrogate PDE kernels from structure-property data. For static conduction and electromagnetic wave propagation cases, we show that NCE models reveal accurate and insightful sensitivity information useful for material design. Compared with other PDE kernel learning methods, our method does not require measurements about the PDE solution fields, but rather only requires macroscopic property measurements that are more accessible in material development contexts.
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