Multi-objective optimization and quantum hybridization of equivariant deep learning interatomic potentials on organic and inorganic compounds

Allegro is a machine learning interatomic potential (MLIP) 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 the two objectives. Additionally, we experiment with modified architectures by making variants of Allegro some by adding strictly classical multi-layer perceptron (MLP) layers and some by adding quantum-classical hybrid layers. We compare the results from QM9, rMD17-aspirin, rMD17-benzene and our own proprietary dataset consisting of copper and lithium atoms. As results, we have a list of variants that surpass the Allegro in accuracy and also results which demonstrate the trade-off with inference times.

Tetra-AML: Automatic Machine Learning via Tensor Networks

Neural networks have revolutionized many aspects of society but in the era of huge models with billions of parameters, optimizing and deploying them for commercial applications can require significant computational and financial resources. To address these challenges, we introduce the Tetra-AML toolbox, which automates neural architecture search and hyperparameter optimization via a custom-developed black-box Tensor train Optimization algorithm, TetraOpt. The toolbox also provides model compression through quantization and pruning, augmented by compression using tensor networks. Here, we analyze a unified benchmark for optimizing neural networks in computer vision tasks and show the superior performance of our approach compared to Bayesian optimization on the CIFAR-10 dataset. We also demonstrate the compression of ResNet-18 neural networks, where we use 14.5 times less memory while losing just 3.2% of accuracy. The presented framework is generic, not limited by computer vision problems, supports hardware acceleration (such as with GPUs and TPUs) and can be further extended to quantum hardware and to hybrid quantum machine learning models.