arXiv:2508.03446quant-phcs.LG2025-08

用量子神经网络预测蛋白结合能,准确率更高且训练快得多。

Quantum Neural Network applications to Protein Binding Affinity Predictions

  • 设计30种量子神经网络架构,对比经典模型性能。
  • 在一份新数据集上准确率高20%,训练时间短几个数量级。
  • 适合对高效药物设计和量子计算应用感兴趣的科研人员。

结合能是决定分子相互作用的基本热力学属性,在医疗健康和自然科学研究中至关重要,尤其在药物开发、疫苗设计等生物医学领域具有关键作用。多年来,人们发展了从实验手段到计算方法等多种估算蛋白结合能的途径,机器学习在此领域贡献显著。尽管经典计算已展现出强大建模能力,但量子计算在机器学习中的应用正成为有前景的替代方案。量子神经网络(QNN)日益受到关注,其在预测结合能方面的潜力值得探究。本研究通过提出30种基于多层感知机的量子神经网络变体,系统评估了其可行性。这些变体涵盖三种不同架构,每种均包含10个不同的量子电路以配置量子层。将这些量子模型与最先进的经典多层感知机人工神经网络进行对比,评估了准确率与训练时间。使用一个主数据集进行训练,另两个含完全未见样本的数据集用于测试。结果表明,量子模型在其中一个未见数据集上准确率高出约20%,但在另一数据集上表现较低。值得注意的是,量子模型训练时间比经典模型短数个数量级,凸显其在高效蛋白结合能预测中的潜力。

原文摘要 · Abstract (English)

Binding energy is a fundamental thermodynamic property that governs molecular interactions, playing a crucial role in fields such as healthcare and the natural sciences. It is particularly relevant in drug development, vaccine design, and other biomedical applications. Over the years, various methods have been developed to estimate protein binding energy, ranging from experimental techniques to computational approaches, with machine learning making significant contributions to this field. Although classical computing has demonstrated strong results in constructing predictive models, the variation of quantum computing for machine learning has emerged as a promising alternative. Quantum neural networks (QNNs) have gained traction as a research focus, raising the question of their potential advantages in predicting binding energies. To investigate this potential, this study explored the feasibility of QNNs for this task by proposing thirty variations of multilayer perceptron-based quantum neural networks. These variations span three distinct architectures, each incorporating ten different quantum circuits to configure their quantum layers. The performance of these quantum models was compared with that of a state-of-the-art classical multilayer perceptron-based artificial neural network, evaluating both accuracy and training time. A primary dataset was used for training, while two additional datasets containing entirely unseen samples were employed for testing. Results indicate that the quantum models achieved approximately 20% higher accuracy on one unseen dataset, although their accuracy was lower on the other datasets. Notably, quantum models exhibited training times several orders of magnitude shorter than their classical counterparts, highlighting their potential for efficient protein binding energy prediction.

量子计算蛋白结合神经网络药物设计

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