Journal of Inorganic Materials, Volume. 36, Issue 11, 1178(2021)
Figures & Tables(7)
1. (a) Thermal map of correlation between features with correlation coefficient>0.6, and (b) example of adsorption structure of GO adsorbing Cr3+
3. Fitting effect diagram and score of six machine learning methods.
4. (a) Mean square error (MSE) of the four ensemble methods, and (b-e) correlation graphs of the true and predicted values of the four ensemble methods
5. (a) Example of the structure of vanillin monomer adsorbing metal ions; (b) Fitting effect graph of Extremely Randomized Trees (ERT) for VMA-Mn + adsorption energy; (c) Correlation diagram of ERT for VMA-Mn + adsorption energy
Table 1. 21 feature descriptors calculated based on DFT
View tableView in ArticleTable 1. 21 feature descriptors calculated based on DFT
No. Feature descriptor No. Feature descriptor No. Feature descriptor 1 Charge 8 Ionic radius 15 CV (Cal/mol-K) 2 Spin 9 Melting point 16 S(Cal/mol-K) 3 Atomic radius 10 Boiling point 17 Zero-point vibrational energy/(kCal·mol-1) 4 Atomic number 11 First ionization energy 18 Molecular mass 5 Atomic weight 12 Electronegativity 19 Mulliken charges 6 Density/(g·cm-3) 13 M-O (bond length) 20 APT charges 7 Atomic volume 14 E(Thermal)/(kCal·mol-1) 21 Dipole moment/D
Table 2. Optimal hyperparameters of six machine learning methods
View tableView in ArticleTable 2. Optimal hyperparameters of six machine learning methods
Category Method Optimal hyperparameters Kernel Support vector regression (SVR) C = 2, kernel=“ rbf ” Ridge regression Alpha = 30 Random forest Random forest (RF) n_estimators = 31, max_depth = 6, max_features = 2 Extremely randomized trees (ERT) n_estimators = 31, max_depth = 7, random_state = 1 Boosting Extreme gradient boosting (XGBoost) n_estimators = 31, max_depth = 2, min_child_weight = 13, learning_rate =.32 Light gradient boosting machine (LightGBM) n_estimators =17, objective = ‘regression’, num_leaves = 31, learning_ rate = 0.32
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Ruihong ZHANG, Xin WEI, Zhanhui LU, Yuejie AI.
Paper Information
Category: RESEARCH ARTICLE
Received: Dec. 31, 2020
Accepted: --
Published Online: Dec. 20, 2021
The Author Email: AI Yuejie (aiyuejie@ncepu.edu.cn)
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