Application of Soft Computing Represented by Regression Machine Learning Model and Artificial Lemming Algorithm in Predictions for Hydrogen Storage in Metal-Organic Frameworks
Jiamin Zhang, Yanzhe Li, Chuanqi Li, Xiancheng Mei, Jian Zhou
Abstract
Metal-organic frameworks (MOFs) have been extensively studied for hydrogen storage due to their unique properties. This paper aims to develop several regression-based machine learning models to predict the hydrogen storage capacity of MOFs, including artificial neuron network (ANN), support vector regression (SVR), random forest (RF), extreme learning machine (ELM), kernel extreme learning machine (KELM), and generalized regression neural network (GRNN). An improved population-based metaheuristic optimization algorithm, the artificial lemming algorithm (ALA), is employed to select the hyperparameters of these machine learning models, enhancing their performance. All developed models are trained and tested using experimental data from multiple studies. The performance of the models is evaluated using various statistical metrics, complemented by regression plots, error analysis, and Taylor graphs to further identify the most effective predictive model. The results show that the ALA-RF model obtains the best performance in predicting hydrogen storage, with optimal values of coefficient of determination (R2), root mean square error (RMSE), Willmott’s index (WI), and weighted average percentage error (WAPE) in both training and testing phases (0.9845 and 0.9840, 0.2719 and 0.2828, 0.9961 and 0.9959, and 0.0667 and 0.0714, respectively). Additionally, pressure is identified as the most significant feature for predicting hydrogen storage in MOFs. These findings provide an intelligent solution for the selection of MOFs and optimization of operational conditions in hydrogen storage processes.