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Universal Magnetic Structure Prediction from Atomic Coordinates with Near-Experimental Accuracy
Abhijatmedhi Chotrattanapituk, Ryotaro Okabe, Eunbi Rha +6
Magnetic order is a fundamental property of materials, governing collective behavior and enabling a broad range of functionalities. Yet magnetic structure remains difficult to dete…
Automated multiphase identification and refinement in powder diffraction using mismatch-tolerant machine learning
Lalit Yadav, Yongqiang Cheng, Mathieu Doucet
Powder diffraction is a primary structural characterization tool in materials science, yet automated phase identification remains a major bottleneck for autonomous discovery. Exist…
Probing Non-Equilibrium Grain Boundary Dynamics with XPCS and Domain-Adaptive Machine Learning
Mouyang Cheng, Bowen Yu, Chu-Liang Fu +14
Grain-boundary (GB) dynamics control the stability, mechanical, and functional response of nanocrystalline materials, but direct experimental access to their slow non-equilibrium m…
Enhancing Materials Discovery with Valence Constrained Design in Generative Modeling
Mouyang Cheng, Weiliang Luo, Hao Tang +6
Diffusion-based deep generative models have emerged as powerful tools for inverse materials design. Yet, many existing approaches overlook essential chemical constraints such as ox…
A Foundation Model for Non-Destructive Defect Identification from Vibrational Spectra
Mouyang Cheng, Chu-Liang Fu, Bowen Yu +5
Defects are ubiquitous in solids and strongly influence materials' mechanical and functional properties. However, non-destructive characterization and quantification of defects, es…
AI-Driven Defect Engineering for Advanced Thermoelectric Materials
Chu-Liang Fu, Mouyang Cheng, Nguyen Tuan Hung +7
Thermoelectric materials offer a promising pathway to directly convert waste heat to electricity. However, achieving high performance remains challenging due to intrinsic trade-off…
Structural Constraint Integration in Generative Model for Discovery of Quantum Material Candidates
Ryotaro Okabe, Mouyang Cheng, Abhijatmedhi Chotrattanapituk +9
Billions of organic molecules are known, but only a tiny fraction of the functional inorganic materials have been discovered, a particularly relevant problem to the community searc…