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

Abstract

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.