Enabling Clean Energy Resilience with Machine Learning-Empowered Underground Hydrogen Storage

To address the urgent challenge of climate change, there is a critical need to transition away from fossil fuels towards sustainable energy systems, with renewable energy sources playing a pivotal role. However, the inherent variability of renewable energy, without effective storage solutions, often leads to imbalances between energy supply and demand. Underground Hydrogen Storage (UHS) emerges as a promising long-term storage solution to bridge this gap, yet its widespread implementation is impeded by the high computational costs associated with high fidelity UHS simulations. This paper introduces UHS from a data-driven perspective and outlines a roadmap for integrating machine learning into UHS, thereby facilitating the large-scale deployment of UHS.

On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions

The use of machine learning for material property prediction and discovery has traditionally centered on graph neural networks that incorporate the geometric configuration of all atoms. However, in practice not all this information may be readily available, e.g.~when evaluating the potentially unknown binding of adsorbates to catalyst. In this paper, we investigate whether it is possible to predict a system's relaxed energy in the OC20 dataset while ignoring the relative position of the adsorbate with respect to the electro-catalyst. We consider SchNet, DimeNet++ and FAENet as base architectures and measure the impact of four modifications on model performance: removing edges in the input graph, pooling independent representations, not sharing the backbone weights and using an attention mechanism to propagate non-geometric relative information. We find that while removing binding site information impairs accuracy as expected, modified models are able to predict relaxed energies with remarkably decent MAE. Our work suggests future research directions in accelerated materials discovery where information on reactant configurations can be reduced or altogether omitted.