Deep learning for visualization and novelty detection in large X-ray diffraction datasets

Banko, L. and Maffettone, P.M. and Naujoks, D. and Olds, D. and Ludwig, Al.

Volume: 7 Pages:
DOI: 10.1038/s41524-021-00575-9
Published: 2021

We apply variational autoencoders (VAE) to X-ray diffraction (XRD) data analysis on both simulated and experimental thin-film data. We show that crystal structure representations learned by a VAE reveal latent information, such as the structural similarity of textured diffraction patterns. While other artificial intelligence (AI) agents are effective at classifying XRD data into known phases, a similarly conditioned VAE is uniquely effective at knowing what it doesn’t know: it can rapidly identify data outside the distribution it was trained on, such as novel phases and mixtures. These capabilities demonstrate that a VAE is a valuable AI agent for aiding materials discovery and understanding XRD measurements both ‘on-the-fly’ and during post hoc analysis. © 2021, The Author(s).

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