arXiv:2507.17907cs.LGcs.AI2025-07被引 25

用深度学习逆向设计多孔超材料,高效生成具有特定流体性能的新结构。

Deep learning-aided inverse design of porous metamaterials

  • 基于pVAE框架,结合变分自编码器与回归器,实现结构-性能映射
  • 相比直接模拟,计算成本大幅降低,可生成满足指定孔隙率和渗透率的结构
  • 适用于材料设计、增材制造领域,尤其适合需要快速迭代的工程应用

本研究旨在利用基于深度学习的生成框架,探索多孔超材料的逆向设计。提出一种属性变分自编码器(pVAE),通过在变分自编码器(VAE)中引入回归器,生成具有定制水力性能(如孔隙率和渗透率)的结构化超材料。采用格子玻尔兹曼方法(LBM)生成有限多孔微结构的本征渗透率张量数据,并训练卷积神经网络(CNN)以自下而上的方式预测有效水力性能,显著降低计算成本。pVAE在两类数据集上进行训练:人工多孔微结构的合成数据集和真实开孔泡沫体积元的CT扫描图像。VAE的编码器-解码器架构捕捉关键微结构特征,将其映射到紧凑且可解释的潜在空间,实现高效结构-性能探索。研究详细分析了潜在空间的作用,证明其在结构-性能映射、插值和逆向设计中的有效性,支持生成具有期望性能的新超材料。本研究使用的数据集和代码将开源,以促进后续研究。

原文摘要 · Abstract (English)

The ultimate aim of the study is to explore the inverse design of porous metamaterials using a deep learning-based generative framework. Specifically, we develop a property-variational autoencoder (pVAE), a variational autoencoder (VAE) augmented with a regressor, to generate structured metamaterials with tailored hydraulic properties, such as porosity and permeability. While this work uses the lattice Boltzmann method (LBM) to generate intrinsic permeability tensor data for limited porous microstructures, a convolutional neural network (CNN) is trained using a bottom-up approach to predict effective hydraulic properties. This significantly reduces the computational cost compared to direct LBM simulations. The pVAE framework is trained on two datasets: a synthetic dataset of artificial porous microstructures and CT-scan images of volume elements from real open-cell foams. The encoder-decoder architecture of the VAE captures key microstructural features, mapping them into a compact and interpretable latent space for efficient structure-property exploration. The study provides a detailed analysis and interpretation of the latent space, demonstrating its role in structure-property mapping, interpolation, and inverse design. This approach facilitates the generation of new metamaterials with desired properties. The datasets and codes used in this study will be made open-access to support further research.

逆向设计超材料深度学习流体性能

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