Alvaro Carbonero

Alvaro Carbonero, Alexandre Duval, Victor Schmidt et al.

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.

Ana K. Rivera, Anvita Bhagavathula, Alvaro Carbonero et al.

Power flow (PF) calculations are the backbone of real-time grid operations, across workflows such as contingency analysis (where repeated PF evaluations assess grid security under outages) and topology optimization (which involves PF-based searches over combinatorially large action spaces). Running these calculations at operational timescales or across large evaluation spaces remains a major computational bottleneck. Additionally, growing uncertainty in power system operations from the integration of renewables and climate-induced extreme weather also calls for tools that can accurately and efficiently simulate a wide range of scenarios and operating conditions. Machine learning methods offer a potential speedup over traditional solvers, but their performance has not been systematically assessed on benchmarks that capture real-world variability. This paper introduces PF$Δ$, a benchmark dataset for power flow that captures diverse variations in load, generation, and topology. PF$Δ$ contains 859,800 solved power flow instances spanning six different bus system sizes, capturing three types of contingency scenarios (N , N -1, and N -2), and including close-to-infeasible cases near steady-state voltage stability limits. We evaluate traditional solvers and GNN-based methods, highlighting key areas where existing approaches struggle, and identifying open problems for future research. Our dataset is available at https://huggingface.co/datasets/pfdelta/pfdelta/tree/main and our code with data generation scripts and model implementations is at https://github.com/MOSSLab-MIT/pfdelta.

Alvaro Carbonero, Shaowen Mao, Mohamed Mehana

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.