基于深度生成先验贝叶斯推断的非线性材料微观结构逆向设计
INVERSE DESIGN OF NONLINEAR MATERIAL MICROSTRUCTURES VIA DEEP-GENERATIVE-PRIOR BAYESIAN INFERENCE
-
摘要: 基于非线性力学行为的异质材料微观结构逆向设计, 普遍面临“一对多”的病态问题与超高维数据引发的“维度灾难”, 现有方法多难以兼顾微观结构逆向设计的准确性、多样性与可扩展性, 无法满足工程领域定制化设计需求. 本研究提出一种基于深度生成先验贝叶斯推断(Deep-Generative-Prior Bayesian Inference, DGP-BI)的非线性异质材料微观结构逆向设计新方法采用变分自编码器(Variational Autoencoder, VAE)对超高维微观结构数据进行概率降维, 在低维潜在空间中构建概率正则化先验; 构建基于卷积神经网络的正向预测代理模型, 实现非线性力学响应曲线的似然评估; 结合马尔可夫-蒙特卡洛链(Markov Chain Monte Carlo, MCMC)算法执行贝叶斯后验采样, 将传统高维空间中难以求解的病态逆问题转化为低维空间中易处理的概率推断问题. 此外, DGP-BI方法具备优异的模块化特征与多性能扩展能力, 当引入新的物理属性作为设计条件时, 无需重构整个模型框架, 仅需新增对应性能的似然评估模块, 即可在既有模型可复用的同时, 实现后验采样过程中的多物理知识融合. 本文以MNIST异质材料为研究对象, 在单一及多目标力学性能逆向设计场景中, 系统地讨论了DGP-BI方法的适用性与有效性. 研究结果表明, 该方法能够有效解决非线性异质材料微观结构逆向设计中的病态挑战与“维度灾难”, 展现出准确、高效、稳健的优势, 为非线性力学性能引导及多性能协同的材料微观结构定制化逆向设计提供重要的理论支撑与技术路径, 具有广泛的工程应用前景.Abstract: Inverse design of microstructures for heterogeneous materials with nonlinear mechanical behaviors commonly suffers from the ill-posed “one-to-many” mapping problem and the curse of dimensionality caused by ultra-high-dimensional data. Most existing methods fail to balance the accuracy, diversity, and scalability of microstructure inverse design, so they cannot satisfy the requirements of tailored design in practical engineering fields. This study proposes a novel approach for inverse design of nonlinear heterogeneous material microstructures based on Deep-Generative-Prior Bayesian Inference (DGP-BI). A Variational Autoencoder (VAE) is employed to conduct probabilistic dimensionality reduction on ultra-high-dimensional microstructure data and build a probabilistically regularized prior distribution in the low-dimensional latent space. A forward prediction surrogate model based on convolutional neural networks is constructed to realize the likelihood evaluation of nonlinear mechanical response curves. Combined with the Markov Chain Monte Carlo (MCMC) algorithm, Bayesian posterior sampling is implemented, which converts the ill-posed inverse problem unsolvable in traditional high-dimensional space into a tractable probabilistic inference problem in the low-dimensional latent space. Furthermore, the DGP-BI method features outstanding modularity and multi-property scalability. When a new physical property is introduced as design constraints, the whole framework does not need to be rebuilt. Only a likelihood evaluation module corresponding to the new property need to be added to achieve multi-physical knowledge fusion in the posterior sampling process, while the existing models can be fully reused. In this paper, MNIST heterogeneous materials are selected. The applicability and effectiveness of the DGP-BI method are systematically analyzed in the inverse design scenarios of single and multiple tailored mechanical properties. The research results prove that the proposed method can effectively overcome the ill-posed challenges and the curse of dimensionality in the inverse design of nonlinear heterogeneous material microstructures, with the remarkable merits of accuracy, efficiency and robustness. It supplies critical theoretical support and technical routes for the customized inverse design of material microstructures guided by nonlinear mechanical properties and multi-property collaborative design, and thus possesses extensive engineering application prospects.
下载: