用物理启发的注意力机制,让模型在无训练情况下更好预测复杂晶粒生长。
Physics-Informed Attention Mechanism and Generalization Capability of Deep Learning-Based Grain Growth Evolution Prediction

- 设计边界掩码注意力机制,强制聚焦晶界像素。
- 对双峰分布晶粒结构,相似度提升至0.7609,误差降为3.57%。
- 无需重训,模型自动学习符合物理规律的注意力分布,适合材料模拟场景。
基于深度学习的晶粒生长预测模型通常在理想化合成数据上训练,但实际应用需具备分布外(OOD)泛化能力。本研究评估了先前模型在三类测试场景下的泛化表现:实验微结构、双峰晶粒尺寸分布微结构以及异常晶粒生长。为进一步探究物理信息架构是否能增强鲁棒性,提出一种专为晶粒生长设计的边界掩码注意力机制,限制注意力仅作用于晶界像素。在不进行重新训练或微调的情况下,基线模型与所提模型均成功泛化至所有测试案例。其中,边界掩码注意力机制带来显著改进,尤其在双峰分布结构中,结构相似性指数(SSIM)从0.6221提升至0.7609,平均晶粒半径误差由8.75%降至3.57%。注意力热图分析显示,该模型在未显式编码物理规则的前提下,自发学习到集中关注大晶界的行为,符合曲率驱动晶粒生长的物理规律。结果表明,合成数据训练的模型可在无重训情况下泛化至多样分布外条件,而物理启发的注意力机制能在边界形态匹配时有效提升精度。
原文摘要 · Abstract (English)
Machine Learning (ML) models for grain growth prediction are typically trained on idealized synthetic data, yet practical applications require generalization to conditions outside the training distribution. This study evaluated the Out-Of-Distribution (OOD) generalization capability of the trained model from our previous study across three test cases, including experimental microstructures, microstructures characterized by a bimodal grain size distribution, and abnormal grain growth. To further probe whether physics-informed architectural design could improve robustness under these different conditions, a boundary-masked attention mechanism was proposed specifically for grain growth, constraining attention to grain boundary pixels. Both the baseline and the proposed physics-informed attention model were evaluated without retraining or fine-tuning on the OOD data. Both models successfully generalized to all three test cases, yet the boundary-masked attention mechanism provided substantial improvements, with the most notable gains for microstructures characterized by a bimodal grain size distribution, where Structural Similarity Index Measure (SSIM) improved from \num{0.6221} to \num{0.7609} and mean grain size ($\overline{R}$) error decreased from \SI{8.75}{\percent} to \SI{3.57}{\percent}. The attention heatmap analysis revealed that the boundary-masked attention model learned to concentrate attention on large grain boundaries in a manner consistent with curvature-driven grain growth physics, emerging from training without being explicitly encoded into the architecture. These results indicate that models trained on synthetic data can generalize to diverse OOD conditions without retraining, and that physics-informed attention may improve accuracy when the boundary morphology matches the training domain.
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