In material research, structural characterization often requires multiple complementary techniques to obtain a holistic morphological view of the synthesized material. Depending on the availability of and accessibility of the different characterization techniques (e.g., scattering, microscopy, spectroscopy), each research facility or academic research lab may have access to high-throughput capability in one technique but face limitations (sample preparation, resolution, access time) with other techniques(s). Furthermore, one type of structural characterization data may be easier to interpret than another (e.g., microscopy images are easier to interpret than small angle scattering profiles). Thus, it is useful to have machine learning models that can be trained on paired structural characterization data from multiple techniques so that the model can generate one set of characterization data from the other. In this paper we demonstrate one such machine learning workflow, PairVAE, that works with data from Small Angle X-Ray Scattering (SAXS) that presents information about bulk morphology and images from Scanning Electron Microscopy (SEM) that presents two-dimensional local structural information of the sample. Using paired SAXS and SEM data of novel block copolymer assembled morphologies [open access data from Doerk G.S., et al. Science Advances. 2023 Jan 13;9(2): eadd3687], we train our PairVAE. After successful training, we demonstrate that the PairVAE can generate SEM images of the block copolymer morphology when it takes as input that sample's corresponding SAXS 2D pattern, and vice versa. This method can be extended to other soft materials morphologies as well and serves as a valuable tool for easy interpretation of 2D SAXS patterns as well as creating a database for other downstream calculations of structure-property relationships.

本文介绍了一种基于小角X射线散射和扫描电子显微镜数据的机器学习工作流PairVAE，能够根据一个样本的SAXS 2D图案生成SEM图像，反之亦然。该方法可扩展到其他软材料形态，并为其他下游结构-性能关系的计算创建数据库。

Pair-Variational Autoencoders (PairVAE) for Linking and
  Cross-Reconstruction of Characterization Data from Complementary Structural
  Characterization Techniques

对偶变分自编码器（PairVAE）用于链接和交叉重构来自互补结构表征技术的表征数据