Abstract:High-performance computing (HPC) is increasingly important for scalable quantum chemistry workflows that couple classical generative models, quantum circuit simulation, and selected configuration interaction postprocessing. We present the generative quantum-inspired Kolmogorov-Arnold eigensolver (GQKAE), a parameter-efficient extension of the generative quantum eigensolver (GQE) for quantum chemistry. GQKAE replaces the parameter-heavy feed-forward network components in GPT-style generative eigensolvers with hybrid quantum-inspired Kolmogorov-Arnold network modules, forming a compact HQKANsformer backbone. The method preserves autoregressive operator selection and the quantum-selected configuration interaction evaluation pipeline, while using single-qubit DatA Re-Uploading ActivatioN modules to provide expressive nonlinear mappings. Numerical benchmarks on H4, N2, LiH, C2H6, H2O, and the H2O dimer show that GQKAE achieves chemical accuracy comparable to the GPT-based GQE architecture, while reducing trainable parameters and memory by approximately 66% and improving wall-time performance. For strongly correlated systems such as N2 and LiH, GQKAE also improves convergence behavior and final energy errors. These results indicate that quantum-inspired Kolmogorov-Arnold networks can reduce classical-side overhead while preserving circuit-generation quality, offering a scalable route for HPC-quantum co-design on near-term quantum platforms.




Abstract:In this study, we propose a novel architecture, the Quantum Pointwise Convolution, which incorporates pointwise convolution within a quantum neural network framework. Our approach leverages the strengths of pointwise convolution to efficiently integrate information across feature channels while adjusting channel outputs. By using quantum circuits, we map data to a higher-dimensional space, capturing more complex feature relationships. To address the current limitations of quantum machine learning in the Noisy Intermediate-Scale Quantum (NISQ) era, we implement several design optimizations. These include amplitude encoding for data embedding, allowing more information to be processed with fewer qubits, and a weight-sharing mechanism that accelerates quantum pointwise convolution operations, reducing the need to retrain for each input pixels. In our experiments, we applied the quantum pointwise convolution layer to classification tasks on the FashionMNIST and CIFAR10 datasets, where our model demonstrated competitive performance compared to its classical counterpart. Furthermore, these optimizations not only improve the efficiency of the quantum pointwise convolutional layer but also make it more readily deployable in various CNN-based or deep learning models, broadening its potential applications across different architectures.