Data for Fingerprinting diverse nanoporous materials for optimal hydrogen storage conditions using meta-learning

Adsorption using nanoporous materials is one of the emerging technologies for hydrogen storage in fuel cell vehicles, and efficiently identifying the optimal storage temperature requires modeling hydrogen loading as a continuous function of pressure and temperature. Using data obtained from high-throughput Monte Carlo simulations for zeolites, metal–organic frameworks, and hyper-cross-linked polymers, we develop a meta-learning model which jointly predicts the adsorption loading for multiple materials over wide ranges of pressure and temperature. Meta-learning gives higher accuracy and improved generalization compared to fitting a model separately to each material. Here, we apply the meta-learning model to identify the optimal hydrogen storage temperature with the highest working capacity for a given pressure difference. Materials with high optimal temperatures are found closer in the fingerprint space and exhibit high isosteric heats of adsorption. Our method and results provide new guidelines toward the design of hydrogen storage materials and a new route to incorporate machine learning into high-throughput materials discovery.