机器学习原子间势的代理、自主设计演化 Agentic, autonomous design evolution of machine-learned interatomic potentials.pdf

机器学习原子间势的代理、自主设计演化 Agentic, autonomous design evolution of machine-learned interatomic potentials.pdf

25May2026

Agentic,autonomousdesignevolutionof

machine-learnedinteratomicpotentials

12211,3

MuyuLu,Danyanghen,FanYu,JunJiang,LinjiangChen

1.StateKeyLaboratoryofPrecisionandIntelligenthemistry,Hefe

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