Predictive Analytics for High-Potential Geologic Hydrogen Discoveries: Reducing Exploration Risks Across Diverse Geological Settings

Abstract Geological hydrogen is emerging as a promising clean energy resource, but finding commercial quantities is challenging due to complex hydrogen production, migration, and accumulation dynamics in the subsurface. This study applies Monte Carlo simulation and XGBoost to assess the influence of various geologic settings, geologic provinces, tectonic plate types, and boundary conditions on hydrogen concentrations. Key predictors identified include the local geological provinces, and proximity to nearby province boundaries, respectively, highlighting the role of spatial relationships in hydrogen retention and potential lateral migration. Monte Carlo simulations indicate that ophiolites, orogenic belts, magmatic provinces, and passive margins hold the highest hydrogen potential, particularly within approximately 130 km of certain geological province boundaries. These regions offer favorable geological conditions—such as active faulting, serpentinization of ultramafic rocks, and the presence of sedimentary basins that serve as effective traps—enhancing hydrogen generation, migration, and long-term retention. Tectonic influences further shape hydrogen distribution, with microplates registering relatively higher concentrations followed by rigid plates, with convergent boundaries emerging as prime exploration targets due to their association with faulting, subduction-related fluid migration, and structural traps that facilitate hydrogen retention. Transform boundaries show moderate potential, as fault movement can create migration pathways but may also enhance leakage. In contrast, divergent boundaries with deformed plates exhibit the lowest retention capacity, as continuous extensional activity and high permeability allow hydrogen to escape rather than accumulate. These findings provide a data-driven framework for optimizing hydrogen exploration by prioritizing high-prospect zones while refining future investigation strategies. This research supports the development of geological hydrogen as a viable, clean energy resource, contributing to the global energy transition.