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arXiv:2407.19852

Quantum Long Short-Term Memory for Drug Discovery

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

Published Jul 29, 2024• 1 citation
arXivHTMLPDF

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
10.48550/arxiv.2407.19852

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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.
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