The researchers explained that X-ray diffraction (XRD) analysis plays a critical role in the discovery of new
Now the University of Liverpool teampresented a method where artificial intelligence can be used to quickly and accurately analyze X-ray data. This is an artificial intelligence agent called Crystallography Companion Agent (XCA). The XCA can perform offline phase identification from XRD data during measurement. The agent is suitable for both organic and inorganic materials. These measurements are made possible by large scale simulations of physically correct X-ray diffraction data that are used to train the algorithm.
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A unique feature of the agent who is the teamadapted to his task, is that he knows how to doubt. Typically, neural networks will make a final decision even if the data does not support a certain conclusion, whereas a scientist would be unsure of his conclusions and would discuss the results with other researchers.
“This decision-making process in the new modelsimilar to the discussion of scientists, only several models of AI participate in them, the researchers note. “That said, the process doesn't need manual, human-labeled data and works reliably with many sources of experimental complexity.”
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