Cu-Li

Multi-objective optimization and quantum hybridization of equivariant deep learning interatomic potentials

arXiv:2602.16908v2 Announce Type: replace-cross Abstract: Allegro is a machine learning interatomic potential model designed to predict atomic properties in molecules using E(3) equivariant neural networks. When training this model, there tends to be a trade-off between accuracy and inference time. For this reason, we apply multi-objective hyperparameter optimization to both objectives.