Scalable Message-Passing Quantum Graph Neural Networks in the Weisfeiler-Leman Hierarchy

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.

Quantum Machine Learning for Industrial Applications

Recent advances in Machine Learning have transformed numerous industrial sectors, yet classical paradigms face fundamental limitations: rapidly growing data volumes, rising computational costs, significant energy consumption, and the physical scaling limits of conventional hardware architectures. Quantum computing has emerged as a promising computational paradigm to address these challenges, giving rise to the field of Quantum Machine Learning (QML). In this thesis, the theoretical foundations of QML are investigated, with a focus on near-term and future practical applications. Three central challenges are addressed: the trainability of variational quantum circuits, their expressivity, and their resistance to efficient classical simulation. The trainability of Hamming-weight preserving variational quantum circuits is first studied, and theoretical guarantees are established that resolve an open conjecture on the absence of barren plateaus for this circuit family. Subspace-preserving QML algorithms are then introduced, including photonic circuits and quantum convolutional neural networks, and are designed to mimic classical ML subroutines while offering polynomial quantum advantage. Finally, variational quantum circuits are analyzed as quantum Fourier models, and a framework is derived to jointly characterize expressivity and trainability, from which conditions are obtained under which quantum models provably separate from their classical counterparts. These contributions are intended to advance the theoretical roadmap for harnessing near-term and future quantum technologies in real-world applications.