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.
2dmatpedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches.Scientific data, 6(1):86
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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.