,

Shinyoung Bae1, Dongjae Shin2, Haechang Kim1

  • 1School of Chemical and Biological Engineering, Institute of Chemical Processes, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 08826, Republic of Korea.

概括

本研究介绍了一种混合贝叶斯优化和局部搜索方法,以有效地找到最佳原子结构. 这种方法通过避免放松步骤,显著降低了计算成本,加速了材料发现.

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