Finding hidden regularities in nature: Researchers apply deep learning to X-ray diffraction

X-ray diffraction (XRD) is an experimental technique to discern the atomic structure of a material by irradiating it with X-rays at different angles. Essentially, the intensity of the reflected X-rays becomes high at specific irradiation angles, producing a pattern of diffraction peaks. An XRD serves as a fingerprint for a material since each substance produces a unique pattern. In research and development, changes in XRDs are used to identify the positions and amounts of additional elements that need to be added to fine-tune a material to help enhance a desired functional property, say, energy storage efficiency in batteries. However, the peak changes in XRDs are barely discernible to humans.