arXiv:2511.17848cs.LGcond-mat.mtrl-sci2025-11中稿 · publication in Act…被引 2

用混合模型加速晶粒生长模拟,大幅降低算力和内存开销。

Scaling Kinetic Monte-Carlo Simulations of Grain Growth with Combined Convolutional and Graph Neural Networks

  • 用CNN自编码器压缩空间维度,再用GNN在低维空间演化微结构
  • 160³网格下推理速度提升115倍,内存减少117倍,且更准确
  • 适合需要长期、大规模材料微结构仿真的研究者使用

图神经网络(GNN)在晶粒生长等微观结构模拟中表现优异,但真实场景需大尺度模拟,GNN难以扩展。本文提出一种混合架构:先用基于双射自编码器的卷积神经网络(CNN)压缩空间维度,再在降维后的潜在空间中用GNN演化微结构。结果表明,该方法将消息传递层数从12层降至3层,显著降低计算成本;随着空间尺寸增大,优势更明显。在最大网格160³下,相比纯GNN基线,推理时间缩短115倍,内存消耗降低117倍。更重要的是,该方法在长期测试中表现出更高精度和更强时空建模能力。这得益于双射自编码器无损压缩空间信息至高维特征空间,为GNN提供更丰富表征,同时自身也具备时空建模能力。训练基于随机Potts蒙特卡洛方法优化。该研究为长时序、大尺度晶粒生长模拟提供了高效可扩展的解决方案。

原文摘要 · Abstract (English)

Graph neural networks (GNN) have emerged as a promising machine learning method for microstructure simulations such as grain growth. However, accurate modeling of realistic grain boundary networks requires large simulation cells, which GNN has difficulty scaling up to. To alleviate the computational costs and memory footprint of GNN, we propose a hybrid architecture combining a convolutional neural network (CNN) based bijective autoencoder to compress the spatial dimensions, and a GNN that evolves the microstructure in the latent space of reduced spatial sizes. Our results demonstrate that the new design significantly reduces computational costs with using fewer message passing layer (from 12 down to 3) compared with GNN alone. The reduction in computational cost becomes more pronounced as the spatial size increases, indicating strong computational scalability. For the largest mesh evaluated (160^3), our method reduces memory usage and runtime in inference by 117x and 115x, respectively, compared with GNN-only baseline. More importantly, it shows higher accuracy and stronger spatiotemporal capability than the GNN-only baseline, especially in long-term testing. Such combination of scalability and accuracy is essential for simulating realistic material microstructures over extended time scales. The improvements can be attributed to the bijective autoencoder's ability to compress information losslessly from spatial domain into a high dimensional feature space, thereby producing more expressive latent features for the GNN to learn from, while also contributing its own spatiotemporal modeling capability. The training was optimized to learn from the stochastic Potts Monte Carlo method. Our findings provide a highly scalable approach for simulating grain growth.

晶粒生长GNN仿真加速材料模拟

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