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cs.CE2023★ 1 cited
Catalyst Property Prediction with CatBERTa: Unveiling Feature Exploration Strategies through Large Language Models
Janghoon Ock, Chakradhar Guntuboina, Amir Barati Farimani
Efficient catalyst screening necessitates predictive models for adsorption energy, a key property of reactivity. However, prevailing methods, notably graph neural networks (GNNs),…
physics.comp-ph2023★ 11 cited
Beyond Independent Error Assumptions in Large GNN Atomistic Models
Janghoon Ock, Tian Tian, John Kitchin +1
The practical applications of determining the relative difference in adsorption energies are extensive, such as identifying optimal catalysts, calculating reaction energies, and de…