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QMe14S:对于小型有机分子来说,一个全面而有效的光谱数据集

Mingzhi Yuan1, Zihan Zou1, Yi Luo2,3

  • 1School of Chemistry and Chemical Engineering, Qilu University of Technology (Shandong Academy of Science), Jinan 250353, China.

The journal of physical chemistry letters
|April 14, 2025
PubMed
概括

新的QMe14S数据集包含186,102个分子,增强了用于分子模拟的机器学习. 与以前的数据集相比,在QMe14S上训练的模型在预测分子光谱方面表现优异.

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