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Equivariant Cellular Sheaves for Molecular Electronic Structure: Bridging Sheaf Cohomology and E(3)-Equivariant Hamiltonian Learning

arXiv cs.LG ↗ · 3d ago Cached

This paper introduces a framework linking sheaf cohomology with E(3)-equivariant neural networks for predicting molecular Hamiltonians, proposing Equivariant Cellular Sheaf Networks that generalize existing methods and provide topological insights.

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hamiltonian-learning

Equivariant Cellular Sheaves for Molecular Electronic Structure: Bridging Sheaf Cohomology and E(3)-Equivariant Hamiltonian Learning

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