Hui-long Wei

Coupling Molecular Simulation and Machine Learning for CO2 Adsorption Prediction on Defective and N/O/S-Doped Graphene Models: Insights into Feature Importance and Synergistic Effects

CO2 emissions were recognized to exacerbate climate change. Porous carbon-based adsorption was identified as a promising industrial sequestration strategy. However, complex structure-performance relationships could not be fully elucidated via traditional experiments, and classical models failed to predict nonlinear a...