arXiv:2606.04000cond-mat.mtrl-scics.LG2026-06

用物理神经网络学习材料微观状态演化概率,实现高维建模的精准泛化。

SPLIT-PINN: Separable Probability Learning Technique via Physics-Informed Neural Networks for High-Dimensional Probabilistic Modeling

论文配图:SPLIT-PINN: Separable Probability Learning Technique via Physics-Informed Neural Networks for High-Dimensional Probabilistic Modeling
图 1 · 摘自论文原文
  • 基于物理约束的神经网络,分解漂移场并自适应训练以提升稳定性。
  • 在单个数据集上训练后,可准确预测多个未见晶粒结构的概率演化。
  • 适用于多尺度材料模拟中的不确定性量化与跨场景预测,适合工程仿真研究者。

我们提出一种概率建模框架,将小尺度空间异质性融入多晶体金属材料宏观行为描述中。通过概率密度函数(PDF)表征空间异质的材料状态场,提供微结构变异性和状态演化的原理性统计描述。该框架基于逆向识别一个概率输运模型,其形式为含未知漂移项的李乌维尔方程。为在高维、输运主导条件下实现该漂移场的精确、稳定且可解释的推断,我们开发了基于物理信息神经网络的可分离概率学习技术(SPLIT-PINN)。该方法引入边缘修正漂移分解、正交性约束和残差自适应训练,增强适定性、数值稳定性和物理一致性,无需施加限制性参数假设。利用SPLIT-PINN,直接从数据中推断控制联合状态PDF时间演化的漂移场。经基准验证后,应用于描述多晶体微结构状态演化的物理计算数据集,包括冯·米塞斯应力、位错密度和等效塑性应变速率。所学李乌维尔模型在单一数据集上训练后,用于多个未见多晶体实现实例的联合与边缘PDF的前向预测。与参考PDF的定量比较表明,该框架能生成准确且鲁棒的概率预测,并在不同数据集间有效泛化。

原文摘要 · Abstract (English)

We present a probabilistic modeling framework for incorporating small-scale spatial heterogeneity into macroscopic descriptions of material behavior for polycrystalline metallic materials. Spatially heterogeneous material state fields are represented using probability density functions (PDFs), providing a principled statistical description of microstructural variability and state evolution across different computational polycrystalline realizations. The framework is built on the inverse identification of a probabilistic transport model, formulated as a Liouville equation with an unknown drift term. To enable accurate, stable, and interpretable inference of this drift field in high-dimensional, transport-dominated settings, we develop a Separable Probability Learning Technique via Physics-Informed Neural Networks (SPLIT-PINN). This method incorporates a marginal-correction drift decomposition, orthogonality constraints, and residual-based adaptive training to enhance well-posedness, numerical stability, and physical consistency without imposing restrictive parametric assumptions. Using SPLIT-PINN, the drift field governing the temporal evolution of joint state PDFs is inferred directly from data. After benchmark validation, the framework is applied to physical computational datasets describing the evolution of polycrystalline microstructural states, including von Mises stress, dislocation density, and equivalent plastic strain rate. The learned Liouville model, trained on a single dataset, is subsequently used in forward predictions of the temporal evolution of joint and marginal PDFs for multiple unseen polycrystal realizations. Quantitative comparisons with reference PDFs demonstrate that the proposed framework yields accurate and robust probabilistic predictions and generalizes effectively across datasets.

概率建模物理神经网络材料模拟高维推断

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