探索量子纠缠对病原体表位结合预测的影响
Exploring the Effects of Entanglement on Quantum Machine Learning of Pathogen Epitope-Receptor Binding
- 设计四种纠缠结构的量子线路,测试其在疫苗设计中的表现
- 高纠缠ZZ线路减少过拟合,测试准确率保持领先
- 适合关注量子机器学习在生物筛选中应用的研究者
参数化量子电路(PQCs)为混合量子机器学习(QML)提供了灵活基础,但在噪声中等规模量子(NISQ)设备上的实际价值仍需验证,尤其训练深度与规模可能引发优化难题如平坦区。本文研究特征映射阶段两比特纠缠门的数量与拓扑结构对分类猪繁殖与呼吸综合征(PRRS)疫苗设计中强/弱表位-受体结合的影响。数据集包含N=80个9聚体表位的对接获得的结合亲和力,按40:30:30比例划分为训练、验证和测试集。对比经典CNN基准与混合嵌入-量子神经网络架构,在四种特征映射配置下:非纠缠Z映射、全连接高纠缠ZZ映射,以及两种低/高深度的局域交织纠缠模式。结果显示,高纠缠ZZ映射在降低训练集过拟合方面表现最优,具有更低的训练准确率曲线下面积(AUAC)及最高的测试/训练AUAC比值,同时保持有竞争力的测试集准确率。结果未证明普遍性的量子优势,但表明特征映射纠缠拓扑是稀疏生物筛选任务中的关键设计变量,值得在更大数据集、更多指标及考虑噪声或硬件的实验中进一步评估。
原文摘要 · Abstract (English)
Parameterized quantum circuits (PQCs) provide a flexible substrate for hybrid quantum machine learning (QML), but their practical value on Noisy Intermediate-Scale Quantum (NISQ) devices remains an empirical question, especially because training depth and scale can introduce optimization challenges such as barren plateaus. Here we study how the number and topology of two-qubit entangling gates in the feature-map stage influence a fixed hybrid QNN workflow for classifying strong versus weak epitope-receptor binding in Porcine Reproductive and Respiratory Syndrome (PRRS) vaccine design. The dataset consists of docking-derived binding affinities for N=80 9-mer epitopes, labeled as Strong or Weak binding, and partitioned into training, validation, and test subsets using a 40:30:30 split. We compare a classical CNN benchmark with a hybrid Embedding-QNN architecture under four feature-map configurations: a non-entangling Z feature map, an all-to-all high-entanglement ZZ feature map, and two interleaved nearest-neighbour entanglement patterns of low and high depth. Among the configurations tested, the high-entanglement ZZ feature map is seen to provide the strongest evidence of reduced training-set overfit, with a lower training area under the accuracy curve (AUAC) and the highest test/training AUAC ratio, while preserving competitive test-set accuracy. These results do not establish a general QML advantage, but they suggest that feature-map entanglement topology is a meaningful design variable for sparse biological screening tasks and warrants further evaluation with additional metrics, larger datasets, and noise-aware or hardware-based experiments.
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