26 citations · 62 across the 15 of their papers we have counts for
6 papers · 1 filter
AnchorPose for Geometry-Aware MOF Assembly through Meso-Grained Pose Generation
Zhonglong Peng, Rui Jiao, Chang Chen +3
Predicting metal-organic framework (MOF) structures from given building blocks requires recovering their positions and orientations in a periodic crystal. The spatial effects of ro…
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…
Scalable Peptide Design via Memory-Efficient Equivariant Transformer
Rui Jiao, Xiangzhe Kong, Yinjun Jia +4
Target-specific peptide design requires sequence and structure co-design under full atom geometric constraints. Latent generative frameworks offer an effective route for this probl…
Agentic Fusion of Large Atomic and Language Models to Accelerate Superconductor Discovery
Mingze Li, Yu Rong, Songyou Li +16
Artificial intelligence has accelerated materials discovery through high-throughput prediction and generation, yet the decision problem remains a formidable bottleneck. While curre…
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…
DMFlow: Disordered Materials Generation by Flow Matching
Liming Wu, Rui Jiao, Qi Li +4
The design of materials with tailored properties is crucial for technological progress. However, most deep generative models focus exclusively on perfectly ordered crystals, neglec…