Explainable AI-based deep learning architectures for hydrogen prediction in biomass syngas and photocatalysis processes: Towards a sustainable and efficient energy economy

This study, focusing on sustainable energy production and particularly the hydrogen (H2) economy, presents an advanced artificial intelligence (AI) framework for accurately predicting H2 production from sucrose photocatalysis catalyzed by LaFeO3 (GLFO) and the H2 concentration in syngas derived from biomass conversion. The research was conducted along two main directions: (i) deep learning (DL) architectures comprising nine specially designed recurrent neural network-based models and (ii) six conventional machine learning (ML) algorithms. For both H2 production systems, the best-performing models were identified and further interpreted using explainable AI (XAI) based on SHapley Additive exPlanations (SHAP). Among all investigated algorithms, a hybrid One-dimensional Convolutional Neural Network–Bidirectional Long Short-Term Memory–Bidirectional Gated Recurrent Unit (1D-CNN–BiLSTM–BiGRU) model demonstrated the highest predictive performance. Using 10-fold cross-validation, the proposed model achieved outstanding accuracy, with an R2 value of 0.9987 ± 0.0011 for photocatalytic H2 production prediction and 0.9980 ± 0.0006 for syngas H2 concentration prediction. These results highlight the potential of the proposed framework as a precise, reliable, and practical methodological approach for modeling and optimizing complex thermochemical energy systems.