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CrystalMO-TuRBO: Multi-Objective Trust-Region Bayesian Optimization for High-precision Joint Crystal Structure Refinement

arXiv · AI, language, vision and robotics · article · Sep 17, 2026 · UTC

Crystal structure refinement is a fundamental inverse problem in materials characterization, where structural parameters are optimized to reproduce experimental diffraction data. Conventional approaches, such as least-squares and likelihood-based optimization, rely on local search and often struggle with non-convex, noisy, and highly correlated parameter landscapes, particularly when integrating multiple diffraction modalities. Joint refinement of X-ray and neutron data is especially challenging due to their complementary but competing sensitivities, which are typically combined through scalar

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