Search

Your search keyword '"Yang, Ao"' showing total 12 results
Start Over Author "Yang, Ao" Journal industrial & engineering chemistry research
12 results on '"Yang, Ao"'

6. Interpretable Feedforward Neural Network and XGBoost-Based Algorithms to Predict CO2Solubility in Ionic Liquids

Author

Yang, Ao, Sun, Shirui, Mi, Hongfu, Wang, Wenhe, Liu, Jin, and Kong, Zong Yang

Abstract

This study investigates the efficacy of feedforward neural network and XGBoost models in screening ionic liquid solvents for CO2capture. Both models were integrated with either group contribution (GC), molecular structure descriptors (MSD), or hybrid GC–MSD, to enable performance comparisons. It was demonstrated that the XGBoost models performed better over feedforward neural network models, irrespective of descriptor types. Notably, the XGBoost–GC–MSD model outperformed the artificial neural network with group contribution (ANN–GC) and structure encoding multilayer perceptron (SE-MLP) models from previous work, demonstrating an R2value of 0.98963, MAE of 0.01480, and RMSE of 0.02369. Even the least-performing XGBoost–GC model surpassed earlier ANN–GC and SE-MLP models, showcasing an R2value of 0.98891. Lastly, the Shapley additive explanation analysis identified the top five influential input features, including pressure, temperature, Chi2v, Chi0n, and BertzCT. These findings provide valuable insights into the molecular determinants affecting CO2solubility in ionic liquids.

Published
2024
Full Text
View/download PDF

Catalog

Books, media, physical & digital resources
See catalog results