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Toshiharu Morishita1, Hiromasa Kaneko1
1Department of Applied Chemistry, School of Science and Technology, Meiji University, 1-1-1 Higashi-Mita, Tama-ku, Kawasaki, Kanagawa 214-8571, Japan.
从多个量子化学计算中平均分子描述符可以提高贝叶斯优化 (BO) 搜索性能. 这种方法提高了机密化合物的BO效率,而不需要大量的计算成本.
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