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. Additionally, we experiment with modified architectures by constructing variants of Allegro: one extended with additional classical layers and one incorporating quantum-classical hybrid layers. We evaluate all models on QM9, rMD17-aspirin, rMD17-benzene, and a self-generated dataset of copper-lithium structures. As results, both variants surpass Allegro in force prediction accuracy across multiple datasets. The classical variant consistently improves over the baseline, while the quantum-classical hybrid variant achieves the best overall force prediction accuracy on the Cu-Li dataset, where it was fully optimized, outperforming the classical variant by approximately 13%. Notably, the hybrid variant also achieves competitive results on the remaining datasets despite using hyperparameters transferred from Cu-Li without dataset-specific optimization, suggesting that quantum-classical hybridization is a promising direction for enhancing MLIP architectures.

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. Additionally, we experiment with modified architectures by constructing variants of Allegro: one extended with additional classical layers and one incorporating quantum-classical hybrid layers. We evaluate all models on QM9, rMD17-aspirin, rMD17-benzene, and a self-generated dataset of copper-lithium structures. As results, both variants surpass Allegro in force prediction accuracy across multiple datasets. The classical variant consistently improves over the baseline, while the quantum-classical hybrid variant achieves the best overall force prediction accuracy on the Cu-Li dataset, where it was fully optimized, outperforming the classical variant by approximately 13%. Notably, the hybrid variant also achieves competitive results on the remaining datasets despite using hyperparameters transferred from Cu-Li without dataset-specific optimization, suggesting that quantum-classical hybridization is a promising direction for enhancing MLIP architectures.

Materials Science (cond-mat.mtrl-sci); Machine Learning (cs.LG); Quantum Physics (quant-ph)

arXiv:2602.16908 [cond-mat.mtrl-sci]

(or arXiv:2602.16908v2 [cond-mat.mtrl-sci] for this version)

https://doi.org/10.48550/arXiv.2602.16908 Focus to learn more arXiv-issued DOI via DataCite

Comput. Mater. Sci. 270, 114742 (2026)

https://doi.org/10.1016/j.commatsci.2026.114742 Focus to learn more DOI(s) linking to related resources

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

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