SOAP and SOAP-Muon optimizers deliver faster convergence and higher final accuracy than Adam for NequIP and Allegro MLIPs, with the largest gains under partial force supervision.
and Chisholm, Calum R
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Beyond Adam: SOAP and Muon for Faster, Label-Efficient Training of Machine Learning Interatomic Potentials
SOAP and SOAP-Muon optimizers deliver faster convergence and higher final accuracy than Adam for NequIP and Allegro MLIPs, with the largest gains under partial force supervision.