/tools/EquiHGNN

EquiHGNN

HySonLab/EquiHGNN

12 stars2 forksPythonWebsiteAdded February 4, 2026
summary

EquiHGNN is a framework for scalable rotationally equivariant hypergraph neural networks aimed at improving molecular modeling. It integrates symmetry-aware representations to enhance predictions of molecular properties using various datasets, including QM9 and PCQM4Mv2.

description

Rotationally Equivariant Hypergraph Neural Networks (EquiHGNN)

topics

density-functional-theoryequivariant-graph-neural-networkequivariant-representationsgraph-neural-networkshigher-orderhypergraph-neural-networksmolecular-modelingmolecular-property-predictionmolecular-representation-learningqm9-datasetquantum-chemistry

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