DiffraNet: Automatic Classification of Serial Crystallography Diffraction Patterns

Artur Souza, Leonardo B. Oliveira, Sabine Hollatz, Matt Feldman, Kunle Olukotun, James M. Holton, Aina E. Cohen, Luigi Nardi

Abstract: 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 generated through the use of a simulator; the synthetic images are labeled and they are both scalable and accurate. The resulting synthetic dataset is called DiffraNet, and it is composed of 25,000 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. 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.

Keywords: Serial Crystallography, Deep Learning, Image Classification

TL;DR: We introduce a new synthetic dataset for serial crystallography that can be used to train image classification models and explore computer vision and deep learning approaches to classify them.