量子图神经网络实现可扩展分子表示学习,兼顾灵活性与泛化能力
Inductive Graph Representation Learning with Quantum Graph Neural Networks
- 基于GraphSAGE思想设计通用量子聚合器,支持不同原子数分子统一处理
- 单电路架构在QM9上训练性能接近经典GNN,复杂分子下泛化能力更强
- 多量子聚合器显著提升训练效果,且无梯度消失问题,适合大规模图任务
量子图神经网络(QGNNs)为结合量子计算与图结构数据处理提供了新路径。尽管经典图神经网络(GNNs)具备良好可扩展性与鲁棒性,现有QGNNs常因依赖特定图结构的量子电路设计而缺乏灵活性,限制了其在真实场景中的应用。为此,我们提出一种受GraphSAGE启发的通用QGNN框架,采用量子模型作为聚合器,融合归纳式表示学习与参数化量子卷积及池化层,实现经典与量子范式的有效衔接。该卷积层具有高度灵活性,可针对具体任务定制设计。在QM9分子节点回归任务中,仅使用单一最小电路完成所有聚合步骤,即可处理原子数不同的分子,无需改变量子比特数或电路结构。虽然经典GNN训练性能更高,但本量子方法保持竞争力,且在分子复杂度增加时展现出更强泛化能力,并在早期训练阶段学习更快。为缓解单电路设置的可训练性瓶颈,我们进一步引入多量子聚合器,在QM9上对每个邻域层次分配独立电路,显著提升各情况下的训练表现。此外,数值实验表明随着量子比特数增加,模型不存在平坦景观(barren plateaus),表明该架构可扩展至更大更复杂的图基问题。
原文摘要 · Abstract (English)
Quantum Graph Neural Networks (QGNNs) offer a promising approach to combining quantum computing with graph-structured data processing. While classical Graph Neural Networks (GNNs) are scalable and robust, existing QGNNs often lack flexibility due to graph-specific quantum circuit designs, limiting their applicability to diverse real-world problems. To address this, we propose a versatile QGNN framework inspired by GraphSAGE, using quantum models as aggregators. We integrate inductive representation learning techniques with parameterized quantum convolutional and pooling layers, bridging classical and quantum paradigms. The convolutional layer is flexible, allowing tailored designs for specific tasks. Benchmarked on a node regression task with the QM9 dataset, our framework, using a single minimal circuit for all aggregation steps, handles molecules with varying numbers of atoms without changing qubits or circuit architecture. While classical GNNs achieve higher training performance, our quantum approach remains competitive and often shows stronger generalization as molecular complexity increases. We also observe faster learning in early training epochs. To mitigate trainability limitations of a single-circuit setup, we extend the framework with multiple quantum aggregators on QM9. Assigning distinct circuits to each hop substantially improves training performance across all cases. Additionally, we numerically demonstrate the absence of barren plateaus as qubit numbers increase, suggesting that the proposed model can scale to larger, more complex graph-based problems.
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