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Austin Rodriguez1, Justin S Smith2, Jose L Mendoza-Cortes1,3
1Department of Chemical Engineering & Materials Science, Michigan State University, East Lansing, Michigan 48824, United States.
将赫森矩阵训练集成到机器学习原子间潜能 (MLIP) 中,可以增强对新分子系统的推断. 这提高了反应建模和振动分析,尽管它增加了计算成本.
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