26 citations · 62 across the 15 of their papers we have counts for
6 papers · 1 filter
Generative crystallographic phasing through invariant relationships
Qi Li, Rui Jiao, Liming Wu +16
Crystal structure determination requires the phases of scattered waves -- yet diffraction measures only their intensities. Direct methods exploit phase invariants but become less r…
Experimental Powder X-ray Diffraction Crystal Structure Determination with RealPXRD-Solver
Qi Li, Mingyu Guo, Rui Jiao +14
Determining crystal structures from experimental powder X-ray diffraction data remains challenging because peak overlap, preferred orientation, and impurity phases obscure atomic a…
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…
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…
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…
Crystal Structure Prediction by Joint Equivariant Diffusion
Rui Jiao, Wenbing Huang, Peijia Lin +4
Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (e.g. diffusion mode…