arXiv subjects

Daniel J. M. King

Publications and source records attributed to Daniel J. M. King.

3 recordsLinked to original sources

arXiv2026

A Hybrid Quantum Mechanics Machine Learning Forcefield (QM/ML) Framework for Accurate Solute-Dislocation Interaction Simulations

Solute-dislocation interactions play a central role in controlling microstructural evolution and mechanical behaviour of structural materials, yet conventional atomistic modelling approaches struggle to combine the chemical accuracy with computational scalability. In the nuclear industry, these challenges become particularly acute, as experiments reveal strong correlations between solute segregation and irradiation-induced dislocation loops. However, theoretical insight remains limited because density functional theory (DFT) simulations are prohibitively expensive at relevant length scales, while traditional semi-empirical interatomic potentials lack the chemical fidelity required for predictive solute-defect calculations. Here, we introduce a hybrid quantum-mechanics/machine-learning (QM/ML) simulation framework that couples DFT with neural-network machine learning interatomic potentials (MLIPs), enabling accurate atomistic dislocation simulations at reduced computational cost. We demonstrate the QM/ML framework's capability by reproducing the experimentally observed Sn and Fe segregation to dislocation loops in Zr and investigating magnetically complex solute-dislocation interactions in steel. These results establish the approach as a transferable, high-fidelity tool for modelling irradiation-induced defect structures and benchmarking emerging MLIPs.

cond-mat.mtrl-sci↗

arXiv2023

Quantum Multiple Kernel Learning in Financial Classification Tasks

Financial services is a prospect industry where unlocked near-term quantum utility could yield profitable potential, and, in particular, quantum machine learning algorithms could potentially benefit businesses by improving the quality of predictive models. Quantum kernel methods have demonstrated success in financial, binary classification tasks, like fraud detection, and avoid issues found in variational quantum machine learning approaches. However, choosing a suitable quantum kernel for a classical dataset remains a challenge. We propose a hybrid, quantum multiple kernel learning (QMKL) methodology that can improve classification quality over a single kernel approach. We test the robustness of QMKL on several financially relevant datasets using both fidelity and projected quantum kernel approaches. We further demonstrate QMKL on quantum hardware using an error mitigation pipeline and show the benefits of QMKL in the large qubit regime.

quant-ph↗

arXiv2023

Emergent Order in Classical Data Representations on Ising Spin Models

Encoding classical data on quantum spin Hamiltonians yields ordered spin ground states which are used to discriminate data types for binary classification. The Ising Hamiltonian is a typical spin model to encode classical data onto qubits, known as the ZZ feature map. We assess the ground states of the Ising Hamiltonian encoded with three separate data sets containing two classes of data. A new methodology is proposed to predict a certain data class using the ground state of the encoded Ising Hamiltonian. Ground state observables are obtained through quantum simulation on a quantum computer, and the expectation values are used to construct a classical probability distribution on the state space. Our approach is a low dimensional representation of the exponentially large feature space. The antiferromagnetic ground state is the stable ground state for the one dimensional chain lattice and the 2D square lattice. Frustration induces unique ordered states on the triangle lattice encoded with data, hinting at the possibility for an underlying phase diagram for the model. We examine order stability with data scaling and data noise.

quant-ph↗