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.
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