Meta-LegNet learns transferable local adsorption environments via equivariant graph learning and meta-learning to predict sites and energies on catalyst surfaces without exhaustive enumeration.
Open catalyst 2020 (oc20) dataset and community challenges.Acs Catalysis, 11(10):6059–6072, 2021
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Meta-LegNet: A Transferable and Interpretable Framework for Surface Adsorption Prediction via Self-Defined Adsorption-Environment Learning
Meta-LegNet learns transferable local adsorption environments via equivariant graph learning and meta-learning to predict sites and energies on catalyst surfaces without exhaustive enumeration.