Extreme gradient boosting machine for modeling hydrogen gas storage in carbon slit pores from molecular simulation data

• Main Authors: Sripetdee, Tirayoot, Jitmitsumphan, Sorrasit, Chaimuengchuen, Tharathep, Burana-Amnuay, Makkawan, Chinkanjanarot, Sorayot, Jonglertjunya, Woranart, Ling, Tau Chuan, Phadungbut, Poomiwat
• Format: Article
• Published: Elsevier 2022
• Subjects: TP Chemical technology
• Online Access: http://eprints.um.edu.my/40378/
• Institution: Universiti Malaya

To accelerate the computation of hydrogen storage capacity in uniform slit-shaped porous carbon determined by molecular simulation, the traditional Gradient Boosting and XGBoost algorithms are introduced to create the predictive models, and evaluate their prediction effectiveness and accuracy. The r...