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Abstract - Neural surrogates for crystal growth dynamics with variable supersaturation: explicit vs. implicit conditioning
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.
变过饱和度下晶体生长动力学的神经替代模型:显式与隐式条件化方法比较 /
Neural surrogates for crystal growth dynamics with variable supersaturation: explicit vs. implicit conditioning
1️⃣ 一句话总结
本文开发了两种卷积循环神经网络模型来预测晶体生长过程,一种通过输入连续几帧图像隐式推断过饱和度,另一种直接将过饱和度作为显式输入,实验证明显式输入方法在预测精度和泛化能力上更优,能够高保真地还原真实生长过程,并可在更大空间和时间尺度上稳定运行。