A plug-and-play combination of an equivariant GNN encoder and a hypergraph network with conjugated-bond hyperedges improves property prediction on large molecules, with inconsistent gains on small molecules.
A review of molecular representa- tion in the age of machine learning.Wiley Interdisciplinary Reviews: Computational Molecular Science, 12(5):e1603, 2022
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EquiHGNN: Scalable Rotationally Equivariant Hypergraph Neural Networks
A plug-and-play combination of an equivariant GNN encoder and a hypergraph network with conjugated-bond hyperedges improves property prediction on large molecules, with inconsistent gains on small molecules.