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cond-mat.mtrl-sci2026
Siamese Foundation Models for Crystal Structure Prediction
Liming Wu, Wenbing Huang, Rui Jiao +8
Predicting crystal structures from chemical compositions is a fundamental challenge in materials discovery, complicated by complex 3D geometries that distinguish it from fields lik…
cond-mat.mtrl-sci2025
Equivariant Diffusion for Crystal Structure Prediction
Peijia Lin, Pin Chen, Rui Jiao +6
In addressing the challenge of Crystal Structure Prediction (CSP), symmetry-aware deep learning models, particularly diffusion models, have been extensively studied, which treat CS…
cond-mat.mtrl-sci2024
Powder Diffraction Crystal Structure Determination Using Generative Models
Qi Li, Rui Jiao, Liming Wu +6
Accurate crystal structure determination is critical across all scientific disciplines involving crystalline materials. However, solving and refining inorganic crystal structures f…