Learning Non-Local Molecular Interactions via Equivariant Local Representations and Charge Equilibration

arXiv:2501.19179 · physics.chem-ph, cs.LG, physics.comp-ph · Submitted 2025-01-31 · Read on arXiv

physics.chem-ph, cs.LG, physics.comp-ph

Submitted: 2025-01-31

Updated: 2025-06-27

Terminology

• GNNs — 2× in this paper · explained in 2 episodes
• Accuracy — 1× in this paper · explained in 1 episode
• Benchmark — 1× in this paper · explained in 2 episodes
• Charge Equilibration Layer for Long-range Interactions — 1× in this paper
• Graph Neural Network — 1× in this paper
• Graph Neural Network (GNN) — 1× in this paper · explained in 3 episodes
• Interpretability — 1× in this paper · explained in 15 episodes
• Model-Agnostic — 1× in this paper · explained in 2 episodes

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