arXiv subjects

Lucas van der Horst

Publications and source records attributed to Lucas van der Horst.

3 recordsLinked to original sources

arXiv2026

Software Between Quantum and Machine Learning -- And Down to Pulses

Contemporary quantum computing platforms remain, in essence, programmable physical systems whose control is typically mediated through unitary gate abstractions. While such abstractions provide a uniform interface, they obscure important aspects of the underlying hardware and may limit the exploitation of its full capabilities. Direct operation at the control-pulse level offers a more expressive and physically faithful paradigm, enabling, for instance, the implementation of tailored error-mitigation and optimisation strategies. However, this increased expressivity comes at the cost of greater quantum software development complexity, necessitating structured and accessible tooling. We present a software framework, integrated within the QML-Essentials package, that extends quantum machine learning (QML) methodologies to encompass pulse-level modelling. By embedding quantum optimal control techniques within a QML setting, our approach enables the seamless combination of gate-based and pulse-level representations. The framework provides a comprehensive suite of modelling and analytical capabilities. In particular, we introduce composable ansatz constructions based on interchangeable building blocks, and support for end-to-end optimisation of pulse parameters. Motivated by the central role of quantum Fourier models, we further incorporate a range of Fourier-analytic diagnostics, complemented by extended measures of entanglement. All performance-critical components are implemented in a high-performance environment using JAX and supported by a dedicated quantum simulator. Taken together, the framework facilitates reproducible and systematic investigations, while bridging the conceptual and practical divide between abstract circuit models and hardware-aware optimisation. It provides a robust foundation for future developments at the intersection of QML and quantum control.

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arXiv2026

A Transferable Machine Learning Approach to Predict Optimized Orbitals for Electronic Structure Problems

Variational quantum eigensolver ansätze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis captures the electronic correlation of the system. Computing optimized orbital coefficients via classical routines is computationally expensive and must be performed independently for each molecular geometry -- a bottleneck that limits scalability across chemical space. We present a graph neural network framework that predicts optimized orbital coefficients directly from molecular geometry and pair-wise bonding structure. Trained on hydrogenic systems of modest size ($H_4$ and $H_6$) across tens of thousands of geometries, our model transfers to larger, unseen systems ($H_8$, $H_{10}$ and $H_{12}$) without retraining -- demonstrating strong out-of-distribution generalization with respect to system size. When evaluating on structured and random configurations, and comparing against energies obtained with full classical optimization, our model reaches mean absolute energy errors $\mathcal{O}(10^2)$ and $\mathcal{O}(10)$ milli-Hartrees, respectively. Beyond energy estimation, the predicted orbitals serve as high-quality warm-start initializations that substantially reduce optimizer iterations to ground-state energy convergence. These results establish graph neural networks as an effective and scalable strategy for accelerating orbital optimization in hybrid quantum-classical workflows, directly reducing the classical pre-processing overhead that currently limits the practical deployment of variational quantum eigensolver on near-term quantum hardware.

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arXiv2025

Fourier Fingerprints of Ansatzes in Quantum Machine Learning

Typical schemes to encode classical data in variational quantum machine learning (QML) lead to quantum Fourier models with $\mathcal{O}(\exp(n))$ Fourier basis functions in the number of qubits. Despite this, in order for the model to be efficiently trainable, the number of parameters must scale as $\mathcal{O}(\mathrm{poly}(n))$. This imbalance implies the existence of correlations between the Fourier modes, which depend on the structure of the circuit. In this work, we demonstrate that this phenomenon exists and show cases where these correlations can be used to predict ansatz performance. For several popular ansatzes, we numerically compute the Fourier coefficient correlations (FCCs) and construct the Fourier fingerprint, a visual representation of the correlation structure. We subsequently show how, for the problem of learning random Fourier series, the FCC correctly predicts relative performance of ansatzes whilst the widely-used expressibility metric does not. Finally, we demonstrate how our framework applies to the more challenging problem of jet reconstruction in high-energy physics. Overall, our results demonstrate how the Fourier fingerprint is a powerful new tool in the problem of optimal ansatz choice for QML.

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