DeepFreak: Learning Crystallography Diffraction Patterns with Automated Machine Learning

Serial crystallography is the field of science that studies the structure and properties of crystals via diffraction patterns. In this paper, we introduce a new serial crystallography dataset comprised of real and synthetic images; the synthetic images are generated through the use of a simulator that is both scalable and accurate. The resulting dataset is called DiffraNet, and it is composed of 25,457 512x512 grayscale labeled images. We explore several computer vision approaches for classification on DiffraNet such as standard feature extraction algorithms associated with Random Forests and Support Vector Machines but also an end-to-end CNN topology dubbed DeepFreak tailored to work on this new dataset. All implementations are publicly available and have been fine-tuned using off-the-shelf AutoML optimization tools for a fair comparison. Our best model achieves 98.5% accuracy on synthetic images and 94.51% accuracy on real images. We believe that the DiffraNet dataset and its classification methods will have in the long term a positive impact in accelerating discoveries in many disciplines, including chemistry, geology, biology, materials science, metallurgy, and physics.