arXiv:2604.21753cond-mat.mtrl-scicond-mat.mes-hall2026-04

用神经网络模拟可变过饱和下的晶体生长,显式输入参数效果更优。

Neural surrogates for crystal growth dynamics with variable supersaturation: explicit vs. implicit conditioning

论文配图:Neural surrogates for crystal growth dynamics with variable supersaturation: explicit vs. implicit conditioning
图 1 · 摘自论文原文
  • 构建两种神经网络,分别隐式或显式处理过饱和参数
  • 显式输入模型在小数据下仍保持高精度,误差更低
  • 模型可扩展至更大域和更长序列,适合大规模模拟

通过卷积循环神经网络代理模型模拟晶体生长,训练数据来自包含晶面效应的安德森-蔡恩动力学数值积分结果。设计两种架构:第一种通过输入少量演化帧隐式推断过饱和值并延续演化;第二种将过饱和值作为显式输入,结合单个初始帧预测完整序列。系统测试表明,显式参数条件化在各种训练数据量和输入序列长度下均表现最佳,点对点与平均绝对误差显著更低,能高保真还原真实生长轨迹。隐式方法仅在大数据集下可达到相近效果。模型对过饱和参数具有强敏感性,准确再现其对生长速率及晶面形态的全局与局部影响。且在256倍更大区域和10倍以上序列长度下仍保持良好可扩展性,误差累积有限。该研究揭示了两类方法在晶体生长模拟中的潜力与局限。

原文摘要 · Abstract (English)

Simulations of crystal growth are performed by using Convolutional Recurrent Neural Network surrogate models, trained on a dataset of time sequences computed by numerical integration of Allen-Cahn dynamics including faceting via kinetic anisotropy. Two network architectures are developed to take into account the effects of a variable supersaturation value. The first infers it implicitly by processing an input mini-sequence of a few evolution frames and then returns a consistent continuation of the evolution. The second takes the supersaturation parameter as an explicit input along with a single initial frame and predicts the entire sequence. The two models are systematically tested to establish strengths and weaknesses, comparing the prediction performance for models trained on datasets of different size and, in the first architecture, different lengths of input mini-sequence. The analysis of point-wise and mean absolute errors shows how the explicit parameter conditioning guarantees the best results, reproducing with high-fidelity the ground-truth profiles. Comparable results are achievable by the mini-sequence approach only when using larger training datasets. The trained models show strong conditioning by the supersaturation parameter, consistently reproducing its overall impact on growth rates as well as its local effect on the faceted morphology. Moreover, they are perfectly scalable even on 256 times larger domains and can be successfully extended to more than 10 times longer sequences with limited error accumulation. The analysis highlights the potential and limits of these approaches in view of their general exploitation for crystal growth simulations.

晶体生长神经网络动态模拟过饱和

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