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A Transfer Learning Approach for Microstructure Reconstruction and Structure-property Predictions

机译:一种用于微观结构重建和结构性能预测的转移学习方法

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摘要

Stochastic microstructure reconstruction has become an indispensable part of computational materials science, but ongoing developments are specific to particular material systems. In this paper, we address this generality problem by presenting a transfer learning-based approach for microstructure reconstruction and structure-property predictions that is applicable to a wide range of material systems. The proposed approach incorporates an encoder-decoder process and feature-matching optimization using a deep convolutional network. For microstructure reconstruction, model pruning is implemented in order to study the correlation between the microstructural features and hierarchical layers within the deep convolutional network. Knowledge obtained in model pruning is then leveraged in the development of a structure-property predictive model to determine the network architecture and initialization conditions. The generality of the approach is demonstrated numerically for a wide range of material microstructures with geometrical characteristics of varying complexity. Unlike previous approaches that only apply to specific material systems or require a significant amount of prior knowledge in model selection and hyper-parameter tuning, the present approach provides an off-the-shelf solution to handle complex microstructures, and has the potential of expediting the discovery of new materials.
机译:随机微观结构的重建已成为计算材料科学不可或缺的一部分,但是正在进行的开发是特定于特定材料系统的。在本文中,我们通过提出一种基于转移学习的方法进行微观结构重建和结构特性预测,以解决这一普遍性问题,该方法适用于各种材料系统。所提出的方法结合了使用深度卷积网络的编码器-解码器过程和特征匹配优化。对于微结构重建,执行模型修剪以研究深层卷积网络内的微结构特征与层次之间的相关性。然后,在模型修剪预测模型的开发中利用在模型修剪中获得的知识来确定网络体系结构和初始化条件。对于具有复杂性变化的几何特征的各种材料微结构,通过数值方式证明了该方法的普遍性。与仅适用于特定材料系统或在模型选择和超参数调整方面需要大量先验知识的先前方法不同,本方法提供了一种现成的解决方案来处理复杂的微结构,并且有可能加速发现新材料。

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