Towards a Universal Classifier for Crystallographic Space Groups: A Trickle-Down Approach to Handle Data Imbalance

Abstract

Convergent Beam Electron Diffraction (CBED) images are 2D diffraction patterns created through the interaction between the fired electron and the atoms of a crystalline structure. Due to the absence of geometric mapping between three-dimensional structures and two-dimensional projections in this process, traditional image processing methods cannot classify CBED images into crystallographic space groups with high accuracy. The problem gets exacerbated by the class imbalance in the dataset. To effectively bridge the gaps in our understanding of solid-state crystalline structures, we must build a classifier capable of classifying diffraction patterns such as CBED images into crystallographic space groups while addressing the class imbalance. In this project, we explore the sources and nature of classification difficulties to gather insight into building a robust classifier. We first built some naive classifiers on the subset of classes by augmenting ResNet50 in various schemes. We developed a novel multi-level classification technique, called Trickle Down Classifier (TDC) to address the class imbalance in scientific datasets. TDC consists of multiple levels of subset classifiers. At each level, TDC trains a classifier to allocate the samples into a subset of classes. TDC forwards samples missed by a component classifier at a particular level to the next level classifier. For the top 20 classes, the TDC performs at an estimated $34\%$ accuracy compared to a naive classifier’s $14\%$ accuracy.

S. Dash and A. Dasgupta—These authors contributed equally to this work.