npj Computational Materials 2019

Fast classification of small X-ray diffraction datasets using data augmentation and deep neural networks

npj Computational Materials 2019 PV-Lab/autoXRD

We overcome the scarce data problem intrinsic to novel materials development by coupling a supervised machine learning approach with a model-agnostic, physics-informed data augmentation strategy using simulated data from the Inorganic Crystal Structure Database (ICSD) and experimental data.

DATA AUGMENTATION INTERPRETABLE MACHINE LEARNING MATERIAL CLASSIFICATION MATERIAL RECOGNITION TIME SERIES CLASSIFICATION X-RAY DIFFRACTION (XRD)