arXiv:2509.11293math.NAcs.LG2025-09

用图卷积自动编码器结合导数信息,高效分类类晶体复杂结构相图。

Derivative-informed Graph Convolutional Autoencoder with Phase Classification for the Lifshitz-Petrich Model

  • 融合解及其导数的图卷积自编码器,捕捉空间依赖并降维
  • 在线阶段神经网络快速分类,生成精确相图,效率显著提升
  • 适合研究复杂材料结构与相变的科研人员使用

Lifshitz-Petrich (LP) 模型是描述准晶和多相结构等复杂空间模式的经典模型。由于存在高阶梯度项以及准晶特有的长程取向序,求解和分类 LP 模型解极具挑战。为此,我们提出一种导数感知图卷积自编码器(DiGCA),用于分类 LP 模型的多组分多态解。该分类框架分为两个阶段:离线阶段,DiGCA 创新性地结合解及其导数,训练图卷积自编码器,有效捕捉复杂的空间依赖关系,同时显著降低解空间维度;在线阶段,采用神经网络分类器对编码后的解进行高效分类,生成详细的相图。数值结果表明,DiGCA 能准确求解并分类 LP 模型解,以鲁棒方式快速生成相图,在效率和准确性上均显著优于传统方法。

原文摘要 · Abstract (English)

The Lifshitz-Petrich (LP) model is a classical model for describing complex spatial patterns such as quasicrystals and multiphase structures. Solving and classifying the solutions of the LP model is challenging due to the presence of high-order gradient terms and the long-range orientational order characteristic of the quasicrystals. To address these challenges, we propose a Derivative-informed Graph Convolutional Autoencoder (DiGCA) to classify the multi-component multi-state solutions of the LP model. The classifier consists of two stages. In the offline stage, the DiGCA phase classifier innovatively incorporates both solutions and their derivatives for training a graph convolutional autoencoder which effectively captures intricate spatial dependencies while significantly reducing the dimensionality of the solution space. In the online phase, the framework employs a neural network classifier to efficiently categorize encoded solutions into distinct phase diagrams. The numerical results demonstrate that the DiGCA phase classifier accurately solves the LP model, classifies its solutions, and rapidly generates detailed phase diagrams in a robust manner, offering significant improvements in both efficiency and accuracy over traditional methods.

相图生成图神经网络材料模拟

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