Graph neural networks for molecular dynamics

Layer 1 — Physicsin the machine-learning-physics subtree

Schütt 2017 SchNet / Batzner 2022 NequIP / Gilmer 2017 MPNN. GNN for molecular-energy + force prediction at DFT-quality. Foundation of ML-MD. Bridges to L2 quantum-chemistry + L3 protein-structure.

Related concepts

Tree (graph-theoretic)

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