Crystal Growth Characterization of WSe$_2$ Thin Film Using Machine Learning

Materials characterization remains a labor-intensive process, with a large amount of expert time required to post-process and analyze micrographs. As a result, machine learning has become an essential tool in materials science, including for materials characterization. In this study, we perform an in-depth analysis of the prediction of crystal coverage in WSe$_2$ thin film atomic force microscopy (AFM) height maps with supervised regression and segmentation models. Regression models were trained from scratch and through transfer learning from a ResNet pretrained on ImageNet and MicroNet to predict monolayer crystal coverage. Models trained from scratch outperformed those using features extracted from pretrained models, but fine-tuning yielded the best performance, with an impressive 0.99 $R^2$ value on a diverse set of held-out test micrographs. Notably, features extracted from MicroNet showed significantly better performance than those from ImageNet, but fine-tuning on ImageNet demonstrated the reverse. As the problem is natively a segmentation task, the segmentation models excelled in determining crystal coverage on image patches. However, when applied to full images rather than patches, the performance of segmentation models degraded considerably, while the regressors did not, suggesting that regression models may be more robust to scale and dimension changes compared to segmentation models. Our results demonstrate the efficacy of computer vision models for automating sample characterization in 2D materials while providing important practical considerations for their use in the development of chalcogenide thin films.

Isaiah A. Moses, Chengyin Wu, Wesley F. Reinhart · 2023