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Shahzad Akram

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Preprint Aug 2026

OrbGNN: A Wave function-based Machine Learning Interelectronic Representation

OrbGNN is presented, an electronic structure graph architecture analogous to molecular graph and MLIP frameworks, where pair-orbital interactions constitute the graph representation, while orbital entanglement encodes the connectivity between them.

Brody Quebedeaux, Shahzad Akram, Markus Reiher et al. · 0 citations

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