应用量子化学和机器学习构建水分子势能面——介绍一个综合计算化学实验
Constructing Potential Energy Surface of Water Molecule by Quantum Chemistry and Machine Learning: Introduction to a Comprehensive Computational Chemistry Experiment
应用量子化学和机器学习构建水分子势能面——介绍一个综合计算化学实验 |
| 周佳 |
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Constructing Potential Energy Surface of Water Molecule by Quantum Chemistry and Machine Learning: Introduction to a Comprehensive Computational Chemistry Experiment |
| Jia Zhou |
| 图3 (a) 水分子的计算势能曲线；(b) 水分子的机器学习势能曲线(高斯过程回归，红色)和计算势能曲线对比；(c) 水分子的机器学习势能曲线(神经网络，蓝色)和计算势能曲线对比 |
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