15 citations · 18 across the 8 of their papers we have counts for
6 papers · 1 filter
PhaseMatcher: Autoregressive Phase-Set Identification with Spectral Decomposition
Zhonglong Peng, Qiuliang Liu, Chang Chen +5
Recovering complete phase sets from powder X-ray diffraction (PXRD) is challenging when weak-phase peaks overlap stronger signals. A natural strategy is to identify phases iterativ…
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…
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…
Superconductivity of 30.4 K and its Reemergence under Pressure in Fe1.11Se Synthesized via Ion-exchange and De-intercalation Reaction
Mingzhang Yang, Yuxin Ma, Qi Li +11
Binary stoichiometry FeSe (s-FeSe) is a well-known parent of high-temperature unconventional superconductors owing to its charge-neutral layer, highly tunable structure and electro…
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…