A machine learning interatomic potential trained only on total energies and forces learns per-bond energy components that match experimental bond dissociation energies, an ability the authors call emergent.
Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon.npj Computational Materials, 7(1):1–12, June 2021
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Beyond Scaling: Chemical Intuition as Emergent Ability of Universal Machine Learning Interatomic Potentials
A machine learning interatomic potential trained only on total energies and forces learns per-bond energy components that match experimental bond dissociation energies, an ability the authors call emergent.