使用深度学习探索过渡金属纳米集群特性之间的非线性相关性:用LOO-CV方法进行比较分析和共弦相似性
Zahra Nasiri Mahd1, Alireza Kokabi1, Maryam Fallahzadeh1
1Department of Electrical Engineering, Hamedan University of Technology, Hamedan, Iran.
Nanotechnology
|October 21, 2024
概括
一种新的深度神经网络 (DNN) 方法准确地预测过渡金属 (TM) 集群属性,优于传统方法. 这个DNN模型有效地分析了TM纳米集群中的相关性,提供了对其电子和物理特征的洞察.
科学领域:
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
- 量子化学 是一个量子化学.
背景情况:
- 传统的密度函数理论 (DFT) 分析过渡金属 (TM) 纳米集群的方法在计算上昂贵且耗时.
- 预测TM集群的非线性性质需要高效和准确的方法.
研究的目的:
- 引入一种新的,快速和准确的方法,用于过渡金属 (TM) 集群中非线性性质的相关性分析.
- 展示基于深度神经网络 (DNN) 的方法用于预测第四排TM纳米集群的属性的效率.
主要方法:
- 使用深度离开 - 一次退出交叉验证技术进行相关性分析.
- 开发了一个使用电子和物理特征作为描述符的深度神经网络 (DNN) 模型.
- 用于属性预测准确度高达10的等号相似性-9.
主要成果:
- DNN模型在预测TM2,TM3和TM4纳米集群的总能量,振动模式,结合能量和HOMO-LUMO能量差距方面取得了很高的准确性.
- 确定了Mn和Ni集群,分别具有最高和最低的能量合.
- 观察到不同集群大小的能量,振动模式和结合能量的明显相关性趋势.
结论:
- 基于DNN的方法为TM纳米集群属性预测提供了比DFT更有效的替代方案.
- 该研究揭示了特定的TM集群,它们在结合能量和能量差距方面具有强烈的相关性.
- 集群表现出独特的,独立的能量差距特征.
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