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.
From: Alexey Melnikov [view email]
[v1]
Wed, 18 Feb 2026 21:48:35 UTC (12,734 KB)
[v2]
Thu, 4 Jun 2026 21:04:13 UTC (13,088 KB)
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