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Updated: Jun 19, 2025

Author Spotlight: Unveiling the Potential of VSFG Microscopy in Studying Mesoscopically Heterogeneous Self-Assembled Structures
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通过西格玛配置文件的随机机器学习来构建一个数字化学空间

Dinis O Abranches1, Edward J Maginn1, Yamil J Colón1

  • 1Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN 46556.

Proceedings of the National Academy of Sciences of the United States of America
|July 23, 2024
PubMed
概括

高斯过程 (GPs) 通过sigma配置文件有效地导航数字分子空间. 这种机器学习方法优于神经网络,用于预测特性和优化分子,即使数据有限.

关键词:
在这里,我们可以看到AIAIAI.贝叶斯优化的贝叶斯优化斯过程是高斯过程.自动编码器 自动编码器潜伏空间是一个隐藏空间.

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