Author

Qiang Zhu

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Preprint Aug 2026

High-throughput Discovery of Magnetic Rare Earth Transition Metal Alloys

We present an accelerated materials discovery framework that combines diffusion-based crystal structure generation with hierarchical screening to identify new rare-earth--transition-metal magnets simultaneously achieving high magnetization and thermodynamic stability. Using this workflow, we systematically explored ove...

S. Tao, Osman Goni Ridwan, Li-Qin Ke et al. · 0 citations

#machine learning Preprint Aug 2026

CrystalGRPO: Target-Aligned and Coverage-Preserving Reinforcement Learning for Flow-Based Crystal Structure Prediction

This work introduces CrystalGRPO, a CSP-aligned post-training framework that extends existing ODE-to-SDE policy constructions to the joint coordinate--lattice state and provides two operating modes: CrystalGRPO-Q, which prioritizes single-draw recovery, and CrystalGRPO-C, which combines full-trajectory reference regula...

Kaixiang Su, Hongfei Xue, Qiang Zhu · 0 citations