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.
Bronstein, Gunnar E
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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.