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Active Learning for Metamaterial Optimization on HPC and QC Integrated Systems

Seongmin Kim

Published Jan 15, 2025• 0 citations
OpenAlex

Abstract

Active learning algorithms, integrating machine learning, quantum computing and optics simulation in an iterative loop, offer a promising approach to optimizing metamaterials. However, these algorithms can face difficulties in optimizing highly complex structures due to computational limitations. High-performance computing (HPC) and quantum computing (QC) integrated systems can address these issues by enabling parallel computing. In this study, we develop an active learning algorithm working on HPC-QC integrated systems. We evaluate the performance of optimization processes within active learning (i.e., training a machine learning model, problem-solving with quantum computing, and evaluating optical properties through wave-optics simulation) for highly complex metamaterial cases. Our results showcase that utilizing multiple cores on the integrated system can significantly reduce computational time, thereby enhancing the efficiency of optimization processes. Therefore, we expect that leveraging HPC-QC integrated systems helps effectively tackle large-scale optimization challenges in general.

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Active learning algorithms, integrating machine learning, quantum computing and optics simulation in an iterative loop, offer a promising approach to optimizing metamaterials. However, these algorithms can face difficulties in optimizing highly complex structures due to computational limitations. High-performance computing (HPC) and quantum computing (QC) integrated systems can address these issues by enabling parallel computing. In this study, we develop an active learning algorithm working on HPC-QC integrated systems. We evaluate the performance of optimization processes within active learning (i.e., training a machine learning model, problem-solving with quantum computing, and evaluating optical properties through wave-optics simulation) for highly complex metamaterial cases. Our results showcase that utilizing multiple cores on the integrated system can significantly reduce computational time, thereby enhancing the efficiency of optimization processes. Therefore, we expect that leveraging HPC-QC integrated systems helps effectively tackle large-scale optimization challenges in general.
Optimizing metamaterials with complex geometries is a big challenge. Although an active learning algorithm, combining machine learning (ML), quantum computing, and optical simulation, has emerged as an efficient optimization tool, it still faces difficulties in optimizing complex structures that have potentially high performance. In this work, we comprehensively analyze the performance of an optimization algorithm for metamaterial design on the integrated HPC and quantum systems. We demonstrate significant time advantages through message-passing interface (MPI) parallelization on the high-performance computing (HPC) system showing approximately 54% faster ML tasks and 67 times faster optical simulation against serial workloads. Furthermore, we analyze the performance of a quantum algorithm designed for optimization, which runs with various quantum simulators on a local computer or HPC-quantum system. Results showcase ~24 times speedup when executing the optimization algorithm on the HPC-quantum hybrid system. This study paves a way to optimize complex metamaterials using the integrated HPC-quantum system.
The Quantum Approximate Optimization Algorithm (QAOA) has emerged as a promising tool for accelerating optimization processes in the Noisy Intermediate-Scale Quantum (NISQ) era. Compared to classical methods, QAOA efficiently solves optimization problems, often formulated as Quadratic Unconstrained Binary Optimization (QUBO) problems. Classical quantum simulators are crucial for evaluating quantum algorithms due to limited quantum resources. However, QAOA's performance can vary with different simulation methods. This study analyzes QAOA's performance using various quantum simulators (e.g., density _matrix, statevector, and matrix_product_state) and demonstrates the benefits of HPC-QC integrated systems in solving QUBO problems on an active learning workflow. By simulating QAOA on dense, large-matrix QUBO problems, we evaluate accuracy and problem-solving time. We also assess QAOA's performance on local computers and HPC-QC inte-grated systems, using Oak Ridge Leadership Computing Facility (OLCF)'s Frontier supercomputer with local Qiskit Aer and remote IBM Quantum simulators.
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Large-scale machine learning (ML) models, particularly deep neural networks, often present significant challenges for traditional optimization algorithms. These algorithms, rooted in classical mechanics, frequently encounter issues such as getting trapped in local optima, high computational cost, and difficulty in handling complex, non-convex landscapes. This paper investigates the application of quantum-inspired optimization techniques to address these challenges. We explore how concepts derived from quantum phenomena – such as quantum annealing and quantum walks – can be adapted to efficiently navigate and optimize large-scale ML models. The core idea is to leverage the probabilistic and superposition properties inherent in quantum mechanics to escape local optima and accelerate the convergence process. We present a framework for designing and implementing quantum-inspired optimization strategies, focusing on the theoretical foundations and potential benefits. The proposed approach aims to provide a novel and effective solution for optimizing complex ML models, ultimately improving model performance and reducing training time. This work contributes to the growing field of quantum machine learning and offers a promising avenue for tackling the optimization problems inherent in large-scale ML.
High-Performance Computing (HPC) can quickly process scientific data and perform complex calculations at extremely high speeds. A vast increase in HPC use across scientific communities is observed, especially in using parallel data science methods to speed-up scientific applications. HPC enables scaling up machine and deep learning algorithms that inherently solve optimization problems. More recently, the field of quantum machine learning evolved as another HPC related approach to speed-up data science methods. This paper will address primarily traditional HPC and partly the new quantum machine learning aspects, whereby the latter specifically focus on our experiences on using quantum annealing at the Juelich Supercomputing Centre (JSC). Quantum annealing is particularly effective for solving optimization problems like those that are inherent in machine learning methods. We contrast these new experiences with our lessons learned of using many parallel data science methods with a high number of Graphical Processing Units (GPUs). That includes modular supercomputers such as JUWELS, the fastest European supercomputer at the time of writing. Apart from practice and experience with HPC co-design applications, technical challenges and solutions are discussed, such as using interactive access via JupyterLab on typical batch-oriented HPC systems or enabling distributed training tools for deep learning on our HPC systems.
The training of large-scale machine learning models presents significant computational challenges, primarily due to the inherent complexity of optimization algorithms like stochastic gradient descent (SGD) and its variants. These algorithms often struggle with convergence speed, getting trapped in local minima, and the ability to effectively explore the vast solution space. This paper investigates the potential of quantum-inspired optimization techniques to address these limitations. Specifically, we explore the application of quantum annealing and variational quantum eigensolver (VQE) approaches to accelerate the training and optimization process of large-scale machine learning models. Our core claim is that by mapping the optimization problem to a quantum system, we can leverage quantum computation to overcome the computational bottlenecks associated with classical optimization methods. We propose a framework where the objective function of the machine learning model is translated into a Hamiltonian for a quantum annealer or the cost function for a VQE, enabling a quantum-inspired solution. The results, while theoretical in this initial exploration, demonstrate a potential pathway for significantly reducing training times and improving the overall performance of large-scale machine learning models. Further research is needed to develop efficient hybrid quantum-classical algorithms and explore the practical limitations of this approach.