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Updated: Jul 26, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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一种基于遗传算法和机器学习的方法,用于通过优化量子能量表面来研究合金和分子

Umar Lucio Rezende1, Leonardo A De Souza2, Jadson C Belchior1

  • 1Departamento de Química, ICEx, Universidade Federal de Minas Gerais, Belo Horizonte, Brazil.

Journal of computational chemistry
|June 12, 2023
PubMed
概括

一个新的遗传算法使用量子力学有效地找到原子集群的全球最小值. 这种方法改善了集群生成,并使用机器学习来实现更快的优化,为计算化学提供了无偏差的方法.

关键词:
一开始的潜在能量表面能量.遗传算法是一种遗传算法.机器学习是机器学习.金属集群的金属集群.

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