Predicting Compressive Strength of Consolidated Molecular Solids Using Computer Vision and Deep Learning

We explore the application of computer vision and machine learning (ML) techniques to predict material properties (e.g., compressive strength) based on SEM images of material microstructure. We show that it is possible to train ML models to predict materials performance based on SEM images alone, demonstrating this capability on the real-world problem of predicting uniaxially compressed peak stress of consolidated molecular solids (i.e. TATB) samples. Our image-based ML approach reduces root mean square error (RMSE) by an average of 51% over a non-image-based baseline. We compared two complementary approaches to this problem: (1) a traditional ML approach, random forest (RF), using state-of-the-art computer vision features and (2) an end-to-end deep learning (DL) approach, where features are learned automatically from raw images. We demonstrate the complementarity of these approaches, showing that RF performs best in the "small data" regime in which many real-world scientific applications reside (up to 24% lower RMSE than DL), whereas DL outpaces RF in the "big data" regime, where abundant training samples are available (up to 24% lower RMSE than RF).