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贝叶斯优化与高斯过程,辅助深度学习,用于材料设计

Shin Kiyohara1, Yu Kumagai1

  • 1Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan.

The journal of physical chemistry letters
|May 19, 2025
PubMed
概括

深度内核学习 (DKL) 通过将神经网络与高斯过程 (GPs) 结合起来,增强材料发现的贝叶斯优化 (BO). 在探索材料属性方面,DKL表现出比标准GP更高的效率,为更快的材料探索铺平了道路.

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