A new artificial intelligence model that can predict how atoms arrange themselves in crystal structures could lead to faster discovery of new materials for everything from solar panels to computer chips.
The technology, called CrystaLLM, was developed by researchers at the University of Reading and University College London. It works similarly to AI chatbots, by learning the "language" of crystals by studying millions of existing crystal structures.
Published today (Friday, 6 December) in Nature Communications, the new system will be distributed to the scientific community to aid the discovery of new materials.
Dr Luis Antunes, who led the research while completing his PhD at the University of Reading, said: "Predicting crystal structures is like solving a complex, multidimensional puzzle where the pieces are hidden. Crystal structure prediction requires massive computing power to test countless possible arrangements of atoms.
"CrystaLLM offers a breakthrough by studying millions of known crystal structures to understand patterns and predict new ones, much like an expert puzzle solver who recognises winning patterns rather than trying every possible move."
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