A study of real-world micrograph data quality and machine learning model robustness

• Main Authors: Xiaoting Zhong, Brian Gallagher, Keenan Eves, Emily Robertson, T. Nathan Mundhenk, T. Yong-Jin Han
• Format: Article
• Language: English
• Published: Nature Publishing Group 2021-10-01
• Series: npj Computational Materials
• Online Access: https://doi.org/10.1038/s41524-021-00616-3

Abstract Machine-learning (ML) techniques hold the potential of enabling efficient quantitative micrograph analysis, but the robustness of ML models with respect to real-world micrograph quality variations has not been carefully evaluated. We collected thousands of scanning electron microscopy (SEM) micrographs for molecular solid materials, in which image pixel intensities vary due to both the microstructure content and microscope instrument conditions. We then built ML models to predict the ultimate compressive strength (UCS) of consolidated molecular solids, by encoding micrographs with different image feature descriptors and training a random forest regressor, and by training an end-to-end deep-learning (DL) model. Results show that instrument-induced pixel intensity signals can affect ML model predictions in a consistently negative way. As a remedy, we explored intensity normalization techniques. It is seen that intensity normalization helps to improve micrograph data quality and ML model robustness, but microscope-induced intensity variations can be difficult to eliminate.