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cond-mat.mtrl-sci2026
Machine learning for the design and prediction of soft-magnetic electromagnetic shielding FeCo-based alloys in laser cladding
Luting Wang, Suiyuan Chen, Xiancheng Zhu +4
Electromagnetic shielding materials play a pivotal role in both aerospace applications and daily life. However, their design and manufacturing still face persistent challenges. Mac…
cs.AI2026
A Density-Matrix Framework for Electronic-Structure Analysis of Electrolytes for Lithium Batteries
Mingkang Liu, Huize Yu, Lei Shen
Electrolyte reactivity in lithium batteries is shaped by molecular functional groups, Li solvation and salt-anion participation. Conventional quantum chemistry is too computa…
cond-mat.mtrl-sci2026
Meta-LegNet: A Transferable and Interpretable Framework for Surface Adsorption Prediction via Self-Defined Adsorption-Environment Learning
Yifan Li, Arravind Subramanian, Xiaoqing Liu +3
A central challenge in computational catalysis is the identification of low-energy and chemically plausible adsorption configurations, as these directly affect adsorption energies,…