CELLI embeds a learnable charge equilibration solve inside equivariant GNN potentials, enabling them to capture long-range electrostatics and charge transfer with better accuracy on long-range benchmark systems and stable molecular dynamics.
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Learning Non-Local Molecular Interactions via Equivariant Local Representations and Charge Equilibration
CELLI embeds a learnable charge equilibration solve inside equivariant GNN potentials, enabling them to capture long-range electrostatics and charge transfer with better accuracy on long-range benchmark systems and stable molecular dynamics.