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cond-mat.mtrl-sci2026
A Comprehensive Survey of Crystal Structural Prototypes: Construction, Classification, and Applications
Jianjun Hu, Ying Feng, Rongzhi Dong +3
Crystal structural prototypes describe recurring atomic arrangements across chemically distinct materials. Prototype libraries are built through crystallographic curation, standard…
cond-mat.mtrl-sci2026
uFlowCSP: Crystal Structure Prediction using Mean flow generative models
Sourin Dey, Dipannoy Das Gupta, Lai Wei +2
Crystal structure prediction (CSP) is fundamental to computational materials discovery. Generative models including CDVAE, DiffCSP, FlowMM, and CrystalFlow learn stable-crystal dis…
cond-mat.mtrl-sci2026
Foundation-Model Surrogates Enable Data-Efficient Active Learning for Materials Discovery
Jeffrey Hu, Rongzhi Dong, Ying Feng +2
Active learning (AL) has emerged as a powerful paradigm for accelerating materials discovery by iteratively steering experiments toward promising candidates, reducing the number of…