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equivariant neural networks 1foundation models 1machine-learned interatomic potentials 1materials discovery 1thermal conductivity prediction 1

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20242026
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cs.LG2026

Beyond Adam: SOAP and Muon for Faster, Label-Efficient Training of Machine Learning Interatomic Potentials

Gil Harari, Yoel Zimmermann, Ola Tangen Kulseng +4

Machine learning interatomic potentials (MLIPs) have become a hallmark of AI for scientific simulation. While efforts on new architectures and datasets have led to increasingly acc…