量子图神经网络实现可扩展的消息传递,具备理论保证与实际应用潜力。
Scalable Message-Passing Quantum Graph Neural Networks in the Weisfeiler-Leman Hierarchy
- 基于魏斯费勒-莱曼层次构建量子消息传递机制,确保排列等变性
- 在56量子比特上验证,对经典方法无法区分的图仍能有效建模
- 支持小规模预训练,提升训练稳定性,适合近期量子硬件部署
图是化学、生物和优化中关系数据的自然表达方式。图神经网络(GNN)通过消息传递这一通用机制,在学习此类数据方面推动了近年进展,该机制可泛化卷积与注意力。尽管已有量子版本提出,但其与消息传递的联系有限,且性能与可扩展性缺乏保障。变分量子电路的可训练性一直是其广泛应用的主要瓶颈,预训练成为应对策略之一。然而,量子模型要真正有用,必须兼具表达能力保证与可扩展性。本文展示了如何构建一种量子图神经网络,使其执行消息传递、保持排列等变性,并位于魏斯费勒-莱曼层次的指定层级——这是衡量模型区分图能力的标准。我们证明,如同经典GNN,可在小规模图上先进行训练以实现预训练,从而缓解常规训练问题,且输出读取成本随图规模增长仍保持低位。我们在三个数据集上进行了大规模模拟,涉及最多56个量子比特,涵盖经典消息传递无法区分的合成图、分子属性预测以及旅行商问题。该框架为具有理论保证与实际可扩展性的近期量子算法开辟了道路,将图学习原理引入量子电路设计。
原文摘要 · Abstract (English)
Graphs provide a natural language for relational data in chemistry, biology and optimisation. Graph neural networks (GNNs) have driven much of the recent progress in learning from such data through message passing, a single primitive that generalises convolution and attention. Quantum counterparts have been proposed, but with limited connection to message passing and few guarantees on performance or scalability. More broadly, the trainability of variational quantum circuits is a recognised bottleneck for their wide applicability, and pre-training has emerged as one way to address it. Yet for a quantum model to be useful, it must offer expressivity guarantees along with demonstrable scalability. Here we show how a quantum graph neural network can be built to perform message passing, to be permutation equivariant, and to sit at a chosen level of the Weisfeiler-Leman hierarchy, the standard measure of how finely a model can tell graphs apart. We show that, as for classical GNNs, the training can be done first on small graph instances, allowing for a pre-training that can mitigate usual training issues, and its output can be read out at a cost that stays low as the graph grows. We validate the framework in large-scale simulations of up to 56 qubits across three datasets, on synthetic graphs that ordinary message passing cannot separate, on molecular property prediction, and on the travelling salesperson problem. Our framework opens a path for near-term quantum algorithms with theoretical guarantees and practical scalability, bringing the principles of graph learning into quantum circuit design.
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