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1Department of Applied Chemistry, School of Science and Technology, Meiji University, 1-1-1 Higashi-Mita, Tama-ku, Kawasaki, Kanagawa 214-8571, Japan.
本研究引入了一种新的方法来优化数学模型的适用性域 (AD) 模型选择. 它确定了各种数据集的最佳AD方法和超参数,确保了分子和材料设计的可靠预测.
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