arXiv Machine Learning

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

arXiv:2606. 26873v1 Announce Type: cross Abstract: Graphs provide a natural language for relational data in chemistry, biology and optimisation.

arXiv Machine Learning
Sep 18

Quantum Graph Convolutional Networks: Implementation and Trainability Analysis

The paper implements two quantum graph neural network architectures—Simplified Graph Convolution (SGC) and Linear Graph Convolution (LGC)—and evaluates them on benchmark graph datasets for semi‑supervised learning using quantum simulation. It compares their predictive performance and optimization behavior to classical baselines, finding that the quantum models achieve competitive results with fewer parameters. Additionally, the study provides a cost‑gradient analysis to identify trainable tasks and a classical simulability investigation to determine regimes where the circuits remain robust during training.

By Paul San Sebastian Sein, Theodor Iosif, Tilen G. Limb\"ack-Stokin, Kin Ian Lo, Yidong Liao
arXiv Machine Learning
Jul 23

Edge-Local and Qubit-Efficient Quantum Graph Learning for the NISQ Era

arXiv:2602. 16018v2 Announce Type: replace-cross Abstract: Graph neural networks (GNNs) are a powerful framework for learning representations from graph-structured data, but their direct implementation on near-term quantum hardware remains challenging due to circuit depth, multi-qubit interactions, and qubit scalability constraints.

By Armin Ahmadkhaniha, Jake Doliskani
arXiv AI
Aug 24

Continuous-Time Quantum Walks based Graph Neural Network

The paper introduces CTQW-GNN, a graph neural network that uses Continuous‑Time Quantum Walks (CTQW) to address two common GNN problems: low‑pass bias on heterophilic graphs and over‑smoothing with deep layers. By exploiting the unitary nature of the CTQW propagator, the model preserves high‑frequency signals and maintains feature norms across layers. Three aggregation modules—CTQW‑based, CTQW‑attention, and a low‑pass GAT branch—combine to handle both heterophilic and homophilic graph structures, supported by spectral‑gap analysis and a Lieb–Robinson‑type bound for walk‑time selection.

By Yuliang Zhan, Zefeng Gao, Jian Li, Yang Liu, Hao sun
arXiv AI
Jul 2

When AI meets quantum information: A comprehensive review

arXiv:2607. 00365v1 Announce Type: cross Abstract: Artificial intelligence (AI) and quantum information (QI) are rapidly co-evolving.

By Min Chen, Yu Gan, Xin Jin, Yuqing Li, Junqi Wang, Zeguan Wu, Yunfei Wang, Bingzhi Zhang, Priyam Srivastava, Tianlong Chen, Ankit Kulshrestha, Yuan Liu, Juan Jos\'e Mendoza-Arenas, Kaushik P. Seshadreesan, Sarvagya Upadhyay, Xueyue Zhang, Quntao Zhuang, Junyu Liu
arXiv Machine Learning
Jun 30

Shoot from the HIP: Hessian Interatomic Potentials without derivatives

arXiv:2509. 21624v3 Announce Type: replace Abstract: Fundamental tasks in computational chemistry, from transition state search to vibrational analysis, rely on molecular Hessians, which are the second derivatives of the potential energy.

By Andreas Burger, Luca Thiede, Nikolaj R{\o}nne, Varinia Bernales, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alan Aspuru-Guzik