On the Investigation of Effective Factors on Electronic Structure Properties of Transition Metal Complexes: Robust Modeling Using GPR Approach

doi:10.1155/2022/8264297

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	On the Investigation of Effective Factors on Electronic Structure Properties of Transition Metal Complexes: Robust Modeling Using GPR Approach
	Wang, Jianjun 1; Molla Jafari, Mohammad Mahdi 2
刊名	International Journal of Chemical Engineering
	2022
卷号	2022
关键词	Chemical bonds Computation theory Density functional theory Electronic structure Inorganic compounds Spin dynamics Transition metal compounds Transition metals Density functional theory simulations Electronic.structure Gaussian process regression High-throughput Inorganics Kernel function Robust modeling Spin state Structure property Transition-metal complex
ISSN号	1687-806X
DOI	10.1155/2022/8264297
英文摘要	Materials discovery is usually done using high-throughput computational screening. The use of costly and complex direct density functional theory (DFT) simulation methods has been commonly used to determine subtle trends in spin-state ordering and inorganic bonding of inorganic materials and, in general, to predict the electronic structure properties of transition metal complexes. A Gaussian process regression (GPR) framework consisting of four kernel functions is introduced for spin-state splitting estimation through inorganic chemistry-appropriate empirical inputs. To this end, the present study reviewed an extensive range of data values from earlier works. According to statistical analysis, the GPR model showed very good performance. The coefficients of determination were calculated to be 0.986 for the exponential and Matern kernel functions, suggesting the highest predictive power of these methods. Moreover, the sensitivity of output to inputs was measured. Artificial intelligence (AI) helped accurately predict the target values through various input ranges. © 2022 Jianjun Wang and Mohammad Mahdi Molla Jafari.
语种	英语
出版者	Hindawi Limited
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/157990]
专题	兰州理工大学
作者单位	1.School of Petroleum and Petrochemical, Lanzhou University of Technology, Lanzhou; 730050, China; 2.Department of Petroleum Engineering, Ahwaz Faculty of Petroleum Engineering, Petroleum University of Technology (PUT), Ahwaz, Iran
推荐引用方式 GB/T 7714	Wang, Jianjun,Molla Jafari, Mohammad Mahdi. On the Investigation of Effective Factors on Electronic Structure Properties of Transition Metal Complexes: Robust Modeling Using GPR Approach[J]. International Journal of Chemical Engineering,2022,2022.
APA	Wang, Jianjun,&Molla Jafari, Mohammad Mahdi.(2022).On the Investigation of Effective Factors on Electronic Structure Properties of Transition Metal Complexes: Robust Modeling Using GPR Approach.International Journal of Chemical Engineering,2022.
MLA	Wang, Jianjun,et al."On the Investigation of Effective Factors on Electronic Structure Properties of Transition Metal Complexes: Robust Modeling Using GPR Approach".International Journal of Chemical Engineering 2022(2022).