Prediction of CO2 uptake in bio-waste based porous carbons using model agnostic explainable artificial intelligence

• Assessment of field’s features, trends, and challenges by Scientometric analysis. • Four black box ML models ANN, DT, RF and XGBoost were used to predicts the CO 2 uptake. • Multi-layered XAI explains the model’s predictions and reveals the factors affecting CO 2 uptake. • XAI Explanations show black box model’s CO 2 uptake predictions may not be used in isolation. This study introduces comprehensive research on the prediction of the carbon dioxide (CO 2 ) uptake from the biomass-waste derived-porous carbons (BWDPCs), by using scientometrics and model agnostic multi-layered explainable artificial intelligence (XAI) techniques. It aims to identify the main characteristics, and trends that are specific to this domain, and to establish, compare and analyse the four different black box machine learning (ML) models for CO 2 uptake prediction. For this study, through model evaluation parameters, and scatter plots, statistical analysis supports the fact that the Extreme Gradient Boosting (XGBoost) model is found to be the best performing model for CO 2 uptake prediction with low errors and high coefficient of correlation for both training ( MSE : 0.157, RMSE : 0.397, MAE : 0.294, MAPE : 0.112, R 2 : 0.931) and testing phases ( MSE : 0.345, RMSE : 0.588, MAE : 0.461, MAPE : 0.121, R 2 : 0.860). Now, with the best performing black box ML model as XGBoost model, it serves as the basis for the multi-layered XAI analysis. Using multi-layered XAI techniques to interpret the black box ML model and covert it to a white box model, it makes clearer insights into the significant key features that affect the CO 2 uptake both at the global and local level. The study demonstrates that using multi-layered XAI analysis helps in improving the trust of the predictive model and provides a way forward for the application of white box models in CO 2 uptake.