mlsanityData to 7 Oct 2026

An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage

arXiv 2010.09435 ↗First posted 14 Oct 2020cond-mat.mtrl-sci cs.CE cs.LGcited by 45

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Abstract (arXiv)

Scalable and cost-effective solutions to renewable energy storage are essential to addressing the world's rising energy needs while reducing climate change. As we increase our reliance on renewable energy sources such as wind and solar, which produce intermittent power, storage is needed to transfer power from times of peak generation to peak demand. This may require the storage of power for hours, days, or months. One solution that offers the potential of scaling to nation-sized grids is the conversion of renewable energy to other fuels, such as hydrogen or methane. To be widely adopted, this process requires cost-effective solutions to running electrochemical reactions. An open challenge is finding low-cost electrocatalysts to drive these reactions at high rates. Through the use of quantum mechanical simulations (density functional theory), new catalyst structures can be tested and evaluated. Unfortunately, the high computational cost of these simulations limits the number of structures that may be tested. The use of machine learning may provide a method to efficiently approximate these calculations, leading to new approaches in finding effective electrocatalysts. In this paper, we provide an introduction to the challenges in finding suitable electrocatalysts, how machine learning may be applied to the problem, and the use of the Open Catalyst Project OC20 dataset for model training.

Key facts. Cited by 45 papers in the map (data through 7 Oct 2026). First posted on arXiv 14 Oct 2020.

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Citing papers per year: 2021: 5; 2022: 8; 2023: 15; 2024: 10; 2025: 5; 2026: 2.

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  11. 2023Introduction to Latent Variable Energy-Based Models: A Path Towards Autonomous Machine Intelligencecited by 52
  12. 2024Open Materials 2024 (OMat24) Inorganic Materials Dataset and Modelscited by 50
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  14. 2024Adsorb-Agent: Autonomous Identification of Stable Adsorption Configurations via Large Language Model Agentcited by 8
  15. 2022PhAST: Physics-Aware, Scalable, and Task-specific GNNs for Accelerated Catalyst Designcited by 6
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  17. 2023Towards Combinatorial Generalization for Catalysts: A Kohn-Sham Charge-Density Approachcited by 5
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  24. 2023On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictionscited by 1
  25. 2023AdsorbRL: Deep Multi-Objective Reinforcement Learning for Inverse Catalysts Designcited by 1
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  27. 2026From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistrycited by 1
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