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Sarah Hormozi

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#graph neural networks Dataset Open access Sep 2026

Classical DFT energies and equilibrium configurations obtained by GNN-driven Monte Carlo simulations for solvent-free polymer-grafted nanoparticles

This deposit contains the configuration–energy datasets and equilibrium configurations supporting the manuscript "Probing the many-body energy landscape of a soft glass with graph neural networks." We train an equivariant graph neural network (NequIP) on classical density functional theory energies of solvent-free poly...

Mehryar Jannesari Ghomsheh, Sarah Hormozi, Donald L. Koch · 0 citations
#graph neural networks Open access Sep 2026

Classical DFT energies and equilibrium configurations obtained by GNN-driven Monte Carlo simulations for solvent-free polymer-grafted nanoparticles

This deposit contains the configuration–energy datasets and equilibrium configurations supporting the manuscript "Probing the many-body energy landscape of a soft glass with graph neural networks." We train an equivariant graph neural network (NequIP) on classical density functional theory energies of solvent-free poly...

Mehryar Jannesari Ghomsheh, Sarah Hormozi, Donald L. Koch · 0 citations

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