Marc L. Descoteaux

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

Gil Harari, Yoel Zimmermann, Ola Tangen Kulseng, Laura Zichi, Chuin Wei Tan, Marc L. Descoteaux, et al.

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 accurate and general models, the choice of optimizer for training has largely remained unexplored, defa…Read more