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Poster
in
Workshop: NeurIPS 2023 Workshop on Tackling Climate Change with Machine Learning: Blending New and Existing Knowledge Systems

Predicting Adsorption Energies for Catalyst Screening with Transfer Learning Using Crystal Hamiltonian Graph Neural Network

Angelina Chen · Hui Zheng · Paula Harder


Abstract:

As the world moves towards a clean energy future to mitigate the risks of climate change, the discovery of new catalyst materials plays a significant role in enabling the sustainable production and transformation of energy [2]. The development and verification of fast, accurate, and efficient artificial intelligence and machine learning techniques is critical to shortening time-intensive calculations, reducing costs, and improving computational feasibility. We propose applying the Crystal Hamiltonian Graph Neural Network (CHGNet) on the OC20 dataset in order to iteratively perform structure-to-energy and forces calculations and identify the lowest energy across relaxed structures for a given adsorbate-surface combination. CHGNet's predictions will be compared and benchmarked to corresponding values calculated by density functional theory (DFT) [7] and other models to determine its efficacy.

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