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EPJ Quantum Technology

Quantum long short-term memory for drug discovery

Liang Zhang, Yin Xu, Mohan Wu, Liang Wang, Hua Xu

Published Jan 12, 2026• 5 citations
Publisher

Abstract

Abstract Quantum computing combined with machine learning (ML) is a highly promising research area, with numerous studies demonstrating that quantum machine learning (QML) is expected to solve scientific problems more effectively than classical ML. In this work, we present Quantum Long Short-Term Memory (QLSTM), a QML architecture, and demonstrate its effectiveness in drug discovery. We evaluate QLSTM on five benchmark datasets (BBBP, BACE, SIDER, BCAP37, T-47D), and observe consistent performance gains over classical LSTM, with ROC-AUC improvements ranging from 3% to over 6%. Furthermore, QLSTM exhibits improved predictive accuracy as the number of qubits increases, and faster convergence than classical LSTM under the same training conditions. Notably, QLSTM maintains strong robustness against quantum computer noise, outperforming noise-free classical LSTM in certain settings. These findings highlight the potential of QLSTM as a scalable and noise-resilient model for scientific applications, particularly as quantum hardware continues to advance in qubit capacity and fidelity.

DOI
10.1140/epjqt/s40507-026-00467-1

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Quantum machine learning (QML) offers new perspectives for modeling complex sequential data by leveraging the computational advantages of quantum computing. In this work, we explore the application of Quantum Long Short-Term Memory (QLSTM) networks for sequence prediction tasks. By integrating parameterized quantum circuits within the classical LSTM architecture, QLSTM models exploit quantum parallelism and entanglement to learn temporal dependencies in data more efficiently. We evaluate the performance of QLSTM on synthetic and real-world sequence prediction tasks and compare it with its classical counterpart. The results demonstrate that QLSTM models achieve competitive performance with fewer trainable parameters, indicating their potential as lightweight and efficient models for sequence learning and prediction.
The stock markets have become a popular topic within machine learning (ML) communities, with one particular application being stock price prediction. However, accurately predicting the stock market is a challenging task due to the various factors within financial markets. With the introduction of ML, prediction techniques have become more efficient but computationally demanding for classical computers. Given the rise of quantum computing (QC), which holds great promise for being exponentially faster than current classical computers, it is natural to explore ML within the QC domain. In this study, we leverage a hybrid quantum-classical ML approach to predict a company's stock price. We integrate classical long short-term memory (LSTM) with QC, resulting in a new variant called QLSTM. We initially validate the proposed QLSTM model by leveraging an IBM quantum simulator running on a classical computer, after which we conduct predictions using an IBM real quantum computer. Thereafter, we evaluate the performance of our model using the root mean square error (RMSE) and prediction accuracy. Additionally, we perform a comparative analysis, evaluating the prediction performance of the QLSTM model against several other classical models. Further, we explore the impacts of hyperparameters on the QLSTM model to determine the best configuration. Our experimental results demonstrate that while the classical LSTM model achieved an RMSE of 0.0693 and a prediction accuracy of 0.8815, the QLSTM model exhibited superior performance, achieving values of 0.0602 and 0.9736, respectively. Furthermore, the QLSTM outperformed other classical models in both metrics.
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