Performance of Quantum Annealing Machine Learning Classification Models on ADMET Datasets

Abstract

The Quantum Annealer built by D-Wave, known as Advantage, is currently the largest quantum computer in the world, featuring a topology called “Pegasus.” This groundbreaking system opens new possibilities for solving highly complex problems. The advancement of quantum annealers has spurred experimental demonstrations and intensified research interest, particularly in quantum machine learning. However, the application of quantum annealing in machine learning remains limited due to the lack of conclusive performance evaluations on real-world datasets. There is still no clear consensus on the efficacy of these models in practical scenarios. This work focuses on experimentally evaluating quantum annealing machine learning (QAML) classification methods, specifically Quantum Support Vector Machines (QSVM) and QBoost, on ADMET datasets—one of the most important datasets in the drug discovery domain. We compare QAML with classical machine learning to evaluate their relative performance. This study seeks to address this gap by rigorously comparing the performance of QBoost and QSVM models using ADMET datasets, employing D-Wave’s Quantum Annealer. This work provides a comprehensive analysis of the potential and limitations of quantum annealers in quantum machine learning, with a focus on their application to real-world data in the ADMET domain. The findings offer critical insights into the nuanced advantages and challenges of quantum annealers in advancing machine learning methodologies.

Keywords

• Quantum computing
• quantum annealing
• Pegasus topology
• quantum support vector machines (QSVM)
• QBoost
• ADMET datasets