Crystallography-informed AI achieves world-leading performance in predicting novel crystal structures
Peer-Reviewed Publication
Updates every hour. Last Updated: 16-Jun-2025 11:13 ET (16-Jun-2025 15:13 GMT/UTC)
Development of ShotgunCSP: a crystal structure prediction algorithm combining machine learning and first-principles calculations.Achieved world-leading performance in crystal structure prediction benchmarks.A machine learning algorithm for predicting crystal symmetry dramatically improves the performance of structural predictions for complex and large-scale crystal systems.
Developed the machine learning algorithm E2T and its software for learning to learn for extrapolative prediction.Achieved outstanding extrapolative prediction performance in material property prediction tasks across diverse material systems.Demonstrated that models exposed to extensive extrapolative tasks can acquire the ability to rapidly adapt to new tasks.
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