26 citations · 62 across the 15 of their papers we have counts for
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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…
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications
Jiaqi Han, Jiacheng Cen, Liming Wu +13
Geometric graphs are a special kind of graph with geometric features, which are vital to model many scientific problems. Unlike generic graphs, geometric graphs often exhibit physi…
An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning
Rui Jiao, Xiangzhe Kong, Li Zhang +5
Pretraining on a large number of unlabeled 3D molecules has showcased superiority in various scientific applications. However, prior efforts typically focus on pretraining models i…
Space Group Constrained Crystal Generation
Rui Jiao, Wenbing Huang, Yu Liu +2
Crystals are the foundation of numerous scientific and industrial applications. While various learning-based approaches have been proposed for crystal generation, existing methods…