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cond-mat.mtrl-sci2026
DeePAW: A universal machine learning model for orbital-free ab initio calculations
Tianhao Su, Shunbo Hu, Yue Wu +5
Developing universal machine learning models for ab initio calculations is the frontier of materials cutting edge research in the new era of artificial intelligence. Here, we prese…
cond-mat.mtrl-sci2025
KAN-Enhanced Contrastive Learning Accelerating Crystal Structure Identification from XRD Patterns
Chenlei Xu, Tianhao Su, Jie Xiong +6
Accurate determination of crystal structures is central to materials science, underpinning the understanding of composition-structure-property relationships and the discovery of ne…