An Integrated AI-driven Framework for Maximizing the Efficiency of Heterostructured Nanomaterials in Photocatalytic Hydrogen Production

The urgency for sustainable and efficient hydrogen production has increased interest in heterostructured nanomaterials, known for their excellent photocatalytic properties. Traditional synthesis methods often rely on trial-and-error, resulting in inefficiencies in material discovery and optimization. This work presents a new AI-driven framework that overcomes these challenges by integrating advanced machine-learning techniques specific to heterostructured nanomaterials. Graph Neural Networks (GNNs) enable accurate representations of atomic structures, predicting material properties like bandgap energy and photocatalytic efficiency within ±0.05 eV. Reinforcement Learning optimises synthesis parameters, reducing experimental iterations by 40% and boosting hydrogen yield by 15–20%. Physics-Informed Neural Networks (PINNs) successfully predict reaction pathways and intermediate states, minimizing synthesis errors by 25%. Variational Autoencoders (VAEs) generate novel material configurations, improving photocatalytic efficiency by up to 15%. Additionally, Bayesian Optimisation enhances predictive accuracy by 30% through efficient hyperparameter tuning. This holistic framework integrates material design, synthesis optimization, and experimental validation, fostering a synergistic data flow. Ultimately, it accelerates the discovery of novel heterostructured nanomaterials, enhancing efficiency, scalability, and yield, thus moving closer to sustainable hydrogen production with improvements in photolytic efficiency, setting a benchmark for AI-assisted research.