Quantum Machine Learning for Materials Science

Mosayeb Naseri, Sergey Gusarov, Dennis Russell Salahub

Quantum machine learning (QML), ML on quantum computers, offers a promising approach for discovering and screening novel materials. This study introduces a hybrid classical-quantum ML method using a variational quantum classifier to identify simple perovskite structures within a data set of ABO 3 compounds. The model is trained using a data set of 397 known ABO 3 compounds, with 254 perovskites and 143 non-perovskite structures labeled as +1 and −1, respectively. By considering feature correlation and eliminating less important features, the QML system achieves an optimal accuracy of 88% for training data and 87% for unseen test data. These results demonstrate the potential of QML in materials science classification tasks, even with limited training data, leveraging the intrinsic properties of quantum computation to enhance the investigation of materials. In addition, perspectives on QML applications in materials science are discussed.

Bing Huang, Nadine O. Symonds, O. Anatole von Lilienfeld

Manish Tomar, Sunil Prajapat, Dheeraj Kumar +3 more

Quantum Machine Learning (QML) opens up exciting possibilities for tackling problems that are incredibly complex and consume a lot of time. The drive to make QML a reality has sparked significant progress in material science, inspiring a growing number of research publications in the field. In this study, we extracted articles from the Scopus database to understand the contribution of material science in the advancement of QML. This scientometric analysis accumulated 1926 extracted publications published over 11 years spanning from 2014 to 2024. A total of 55 countries contributed to this domain of QML, among which the top 10 countries contributed 65.7% out of the total number of publications; the USA is on top, with 19.47% of the publications globally. A total of 57 authors contributed to this research area from 55 different countries. From 2014 to 2024, publications had an average citation impact of 32.12 citations per paper; the year 2015 received 16.7% of the total citations, which is the highest in the 11 years, and the year 2014 had the highest number of citations per paper, which is 61.4% of the total. The study also identifies the most significant document in the year 2017, with the source title Journal of Physics Condensed Matter, having a citation count of 2649 and a normalized citation impact index (NCII) of 91.34.

Bing Huang, Nadine O. Symonds, O. Anatole von Lilienfeld

Muhammad Ismail, Mohamed Shaban, Samuel Yen-Chi Chen

This tutorial covers a hands-on introduction to quantum machine learning. Foundational concepts of quantum information science (QIS) are presented (qubits, single and multiple qubit gates, measurements, and entanglement). Building on that, foundational concepts of quantum machine learning (QML) are introduced (parametrized circuits, data encoding, and feature mapping). Then, QML models are discussed (quantum support vector machine, quantum feedforward neural network, and quantum convolutional neural network). All the aforementioned topics and concepts are examined using codes run on a quantum computer simulator. All the covered materials assume a novice audience interested in learning about QML. Further reading and software packages and frameworks are shared with the audience.

Sayan Basak, Forrest Simmons, Pavel Salev +4 more