arXiv subjects

Peter V. Coveney

Publications and source records attributed to Peter V. Coveney.

At least 37 records · Page 2Linked to original sources

arXiv2025

Fast-Forward Lattice Boltzmann: Learning Kinetic Behaviour with Physics-Informed Neural Operators

The lattice Boltzmann equation (LBE), rooted in kinetic theory, provides a powerful framework for capturing complex flow behaviour by describing the evolution of single-particle distribution functions (PDFs). Despite its success, solving the LBE numerically remains computationally intensive due to strict time-step restrictions imposed by collision kernels. Here, we introduce a physics-informed neural operator framework for the LBE that enables prediction over large time horizons without step-by-step integration, effectively bypassing the need to explicitly solve the collision kernel. We incorporate intrinsic moment-matching constraints of the LBE, along with global equivariance of the full distribution field, enabling the model to capture the complex dynamics of the underlying kinetic system. Our framework is discretization-invariant, enabling models trained on coarse lattices to generalise to finer ones (kinetic super-resolution). In addition, it is agnostic to the specific form of the underlying collision model, which makes it naturally applicable across different kinetic datasets regardless of the governing dynamics. Our results demonstrate robustness across complex flow scenarios, including von Karman vortex shedding, ligament breakup, and bubble adhesion. This establishes a new data-driven pathway for modelling kinetic systems.

cs.LG↗

arXiv2025

Equivariant U-Shaped Neural Operators for the Cahn-Hilliard Phase-Field Model

Phase separation in binary mixtures, governed by the Cahn-Hilliard equation, plays a central role in interfacial dynamics across materials science and soft matter. While numerical solvers are accurate, they are often computationally expensive and lack flexibility across varying initial conditions and geometries. Neural operators provide a data-driven alternative by learning solution operators between function spaces, but current architectures often fail to capture multiscale behavior and neglect underlying physical symmetries. Here we show that an equivariant U-shaped neural operator (E-UNO) can learn the evolution of the phase-field variable from short histories of past dynamics, achieving accurate predictions across space and time. The model combines global spectral convolution with a multi-resolution U-shaped architecture and regulates translation equivariance to align with the underlying physics. E-UNO outperforms standard Fourier neural operator and U-shaped neural operator baselines, particularly on fine-scale and high-frequency structures. By encoding symmetry and scale hierarchy, the model generalizes better, requires less training data, and yields physically consistent dynamics. This establishes E-UNO as an efficient surrogate for complex phase-field systems.

cs.LG↗

arXiv2025

An Uncertainty Visualization Framework for Large-Scale Cardiovascular Flow Simulations: A Case Study on Aortic Stenosis

We present a generalizable uncertainty quantification (UQ) and visualization framework for lattice Boltzmann method simulations of high Reynolds number vascular flows, demonstrated on a patient-specific stenosed aorta. The framework combines EasyVVUQ for parameter sampling with large-eddy simulation turbulence modeling in HemeLB, and executes ensembles on the Frontier exascale supercomputer. Spatially resolved metrics, including entropy and isosurface-crossing probability, are used to map uncertainty in pressure and wall shear stress fields directly onto vascular geometries. Two sources of model variability are examined: inlet peak velocity and the Smagorinsky constant. Inlet velocity variation produces high uncertainty downstream of the stenosis where turbulence develops, while upstream regions remain stable. Smagorinsky constant variation has little effect on the large-scale pressure field but increases WSS uncertainty in localized high-shear regions. In both cases, the stenotic throat manifests low entropy, indicative of robust identification of elevated WSS. By linking quantitative UQ measures to three-dimensional anatomy, the framework improves interpretability over conventional 1D UQ plots and supports clinically relevant decision-making, with broad applicability to vascular flow problems requiring both accuracy and spatial insight.

physics.flu-dyn↗

arXiv2025

The wall confronting large language models

We show that the scaling laws which determine the performance of large language models (LLMs) severely limit their ability to improve the uncertainty of their predictions. As a result, raising their reliability to meet the standards of scientific inquiry is intractable by any reasonable measure. We argue that the very mechanism which fuels much of the learning power of LLMs, namely the ability to generate non-Gaussian output distributions from Gaussian input ones, might well be at the roots of their propensity to produce error pileup, ensuing information catastrophes and degenerative AI behaviour. This tension between learning and accuracy is a likely candidate mechanism underlying the observed low values of the scaling components. It is substantially compounded by the deluge of spurious correlations pointed out by Calude and Longo which rapidly increase in any data set merely as a function of its size, regardless of its nature. The fact that a degenerative AI pathway is a very probable feature of the LLM landscape does not mean that it must inevitably arise in all future AI research. Its avoidance, which we also discuss in this paper, necessitates putting a much higher premium on insight and understanding of the structural characteristics of the problems being investigated.

cs.AI↗

arXiv2025

A Parameter-Efficient Quantum Anomaly Detection Method on a Superconducting Quantum Processor

Quantum machine learning has gained attention for its potential to address computational challenges. However, whether those algorithms can effectively solve practical problems and outperform their classical counterparts, especially on current quantum hardware, remains a critical question. In this work, we propose a novel quantum machine learning method, called Parameter-Efficient Quantum Anomaly Detection (PEQAD), for practical image anomaly detection, which aims to achieve both parameter efficiency and superior accuracy compared to classical models. Emulation results indicate that PEQAD demonstrates favourable recognition capabilities compared to classical baselines, achieving an average accuracy of over 90% on benchmarks with significantly fewer trainable parameters. Theoretical analysis confirms that PEQAD has a comparable expressivity to classical counterparts while requiring only a fraction of the parameters. Furthermore, we demonstrate the first implementation of a quantum anomaly detection method for general image datasets on a superconducting quantum processor. Specifically, we achieve an accuracy of over 80% with only 16 parameters on the device, providing initial evidence of PEQAD's practical viability in the noisy intermediate-scale quantum era and highlighting its significant reduction in parameter requirements.

quant-ph↗

arXiv2025

Simulating the Antiferromagnetic Heisenberg Model on a Spin-Frustrated Kagome Lattice with the Contextual Subspace Variational Quantum Eigensolver

In this work we investigate the ground state properties of a candidate quantum spin liquid using a superconducting Noisy Intermediate-Scale Quantum (NISQ) device. Specifically, we study the antiferromagnetic Heisenberg model on a Kagome lattice, a geometrically frustrated structure that gives rise to a highly degenerate energy spectrum. To successfully simulate this system, we employ a qubit reduction strategy leveraging the Contextual Subspace methodology, significantly reducing the problem size prior to execution on the quantum device. We improve the quality of these subspaces by using the wavefunctions obtained from low bond dimension Density Matrix Renormalization Group (DMRG) calculations to bias the subspace stabilizers through a symplectic approximate symmetry generator extraction algorithm. Reducing the Hamiltonian size allows us to implement tiled circuit ensembles and deploy the Variational Quantum Eigensolver (VQE) to estimate the ground state energy. We adopt a hybrid quantum error mitigation strategy combining Readout Error Mitigation (REM), Symmetry Verification (SV) and Zero Noise Extrapolation (ZNE). This approach yields high-accuracy energy estimates, achieving error rates on the order of 0.01% and thus demonstrating the potential of near-term quantum devices for probing frustrated quantum materials.

quant-ph↗

arXiv2025

Bridging Quantum Chemistry and MaxCut: Classical Performance Guarantees and Quantum Algorithms for the Hartree-Fock Method

In quantum chemistry, self-consistent field (SCF) algorithms define a nonlinear optimization problem, with both continuous and discrete components. In this work, we derive Hartree-Fock-inspired SCF algorithms that can be exactly written as a sequence of Quadratic Unconstrained Spin/Binary Optimization problems (QUSO/QUBO). We reformulate the optimization problem as a series of MaxCut graph problems, which can be efficiently solved using semi-definite programming techniques. This procedure provides performance guarantees at each SCF step, irrespective of the complexity of the optimization landscape. We numerically demonstrate the QUBO-SCF and MaxCut-SCF methods by studying the hydroxide anion OH- and molecular Nitrogen N2. The largest problem addressed in this study involves a system comprised of 220 qubits (equivalently, spin-orbitals). Our results show that QUBO-SCF and MaxCut-SCF suffer much less from internal instabilities compared with conventional SCF calculations. Additionally, we show that the new SCF algorithms can enhance single-reference methods, such as configuration interaction. Finally, we explore how quantum algorithms for optimization can be applied to the QUSO problems arising from the Hartree-Fock method. Four distinct hybrid-quantum classical approaches are introduced: GAS-SCF, QAOA-SCF, QA-SCF and DQI-SCF.

quant-ph↗

arXiv2025

Accurately Simulating the Time Evolution of an Ising Model with Echo Verified Clifford Data Regression on a Superconducting Quantum Computer

We present an error mitigation strategy composed of Echo Verification (EV) and Clifford Data Regression (CDR), the combination of which allows one to learn the effect of the quantum noise channel to extract error mitigated estimates for the expectation value of Pauli observables. We analyse the behaviour of the method under the depolarizing channel and derive an estimator for the depolarization rate in terms of the ancilla purity and postselection probability. We also highlight the sensitivity of this probability to noise, a potential bottleneck for the technique. We subsequently consider a more general noise channel consisting of arbitrary Pauli errors, which reveals a linear relationship between the error rates and the estimation of expectation values, suggesting the learnability of noise in EV by regression techniques. Finally, we present a practical demonstration of Echo Verified Clifford Data Regression (EVCDR) on a superconducting quantum computer and observe accurate results for the time evolution of an Ising model over spin-lattices consisting of up to 35 sites and circuit depths up to 173 entangling layers.

quant-ph↗

arXiv2025

A Multi-Component, Multi-Physics Computational Model for Solving Coupled Cardiac Electromechanics and Vascular Haemodynamics

The circulatory system, comprising the heart and blood vessels, is vital for nutrient transport, waste removal, and homeostasis. Traditional computational models often treat cardiac electromechanics and blood flow dynamics separately, overlooking the integrated nature of the system. This paper presents an innovative approach that couples a 3D electromechanical model of the heart with a 3D fluid mechanics model of vascular blood flow. Using a file-based partitioned coupling scheme, these models run independently while sharing essential data through intermediate files. We validate this approach using solvers developed by separate research groups, each targeting disparate dynamical scales employing distinct discretisation schemes, and implemented in different programming languages. Numerical simulations using idealised and realistic anatomies show that the coupling scheme is reliable and requires minimal additional computation time relative to advancing individual time steps in the heart and blood flow models. Notably, the coupled model predicts muscle displacement and aortic wall shear stress differently than the standalone models, highlighting the importance of coupling between cardiac and vascular dynamics in cardiovascular simulations. Moreover, we demonstrate the model's potential for medical applications by simulating the effects of myocardial scarring on downstream vascular flow. This study presents a paradigm case of how to build virtual human models and digital twins by productive collaboration between teams with complementary expertise.

physics.flu-dyn↗

arXiv2024

Contextual Subspace Variational Quantum Eigensolver Calculation of the Dissociation Curve of Molecular Nitrogen on a Superconducting Quantum Computer

In this work we present an experimental demonstration of the Contextual Subspace Variational Quantum Eigensolver on superconducting quantum hardware. In particular, we compute the potential energy curve for molecular nitrogen, where a dominance of static correlation in the dissociation limit proves challenging for many conventional quantum chemistry techniques. Our quantum simulations retain good agreement with the full configuration interaction energy in the chosen STO-3G basis, outperforming all benchmarked single-reference wavefunction techniques in capturing the bond-breaking appropriately. Moreover, our methodology is competitive with several multiconfigurational approaches, but at a considerable saving of quantum resource, meaning larger active spaces can be treated for a fixed qubit allowance. To achieve this result we deploy an error mitigation/suppression strategy comprised of dynamical decoupling, measurement-error mitigation and zero-noise extrapolation, in addition to circuit parallelization that not only provides passive averaging of noise but improves the effective shot-yield to reduce the measurement overhead. Furthermore, we introduce a modification to previous adaptive ansatz construction algorithms that incorporates hardware-awareness into our variational circuits to minimize the transpilation cost for the target qubit topology.

quant-ph↗

arXiv2024

Physics informed data-driven near-wall modelling for lattice Boltzmann simulation of high Reynolds number turbulent flows

Data-driven approaches offer novel opportunities for improving the performance of turbulent flow simulations, which are critical to wide-ranging applications from wind farms and aerodynamic designs to weather and climate forecasting. While conventional continuum Navier-Stokes solvers have been the subject of a significant amount of work in this domain, there has hitherto been very limited effort in the same direction for the more scalable and highly performant lattice Boltzmann method (LBM), even though it has been successfully applied to a variety of turbulent flow simulations using large-eddy simulation (LES) techniques. In this work, we establish a data-driven framework for the LES-based lattice Boltzmann simulation of near-wall turbulent flow fields. We do this by training neural networks using improved delayed detached eddy simulation data. Crucially, this is done in combination with physics-based information that substantially constrains the data-driven predictions. Using data from turbulent channel flow at a friction Reynolds number at $5200$, our simulations accurately predict the behaviour of the wall model at arbitrary friction Reynolds numbers up to $1.0 \times 10^6$. In contradistinction with other models that use direct numerical simulation datasets, our physics-informed model requires data from very limited regions within the wall-bounded plane, reducing by three orders of magnitude the quantity of data needed for training. We also demonstrate that our model can handle data configurations when the near-wall grid is sparse. Our physics-informed neural network approach opens up the possibility of employing LBM in combination with highly specific and therefore much more limited quantities of macroscopic data, substantially facilitating the investigation of a wide-range of turbulent flow applications at very large scale.

physics.flu-dyn↗

arXiv2023

Benchmarking Noisy Intermediate Scale Quantum Error Mitigation Strategies for Ground State Preparation of the HCl Molecule

Due to numerous limitations including restrictive qubit topologies, short coherence times and prohibitively high noise floors, few quantum chemistry experiments performed on existing noisy intermediate-scale quantum hardware have achieved the high bar of chemical precision, namely energy errors to within 1.6 mHa of full configuration interaction. To have any hope of doing so, we must layer contemporary resource reduction techniques with best-in-class error mitigation methods; in particular, we combine the techniques of qubit tapering and the contextual subspace variational quantum eigensolver with several error mitigation strategies comprised of measurement-error mitigation, symmetry verification, zero-noise extrapolation and dual-state purification. We benchmark these strategies across a suite of eight 27-qubit IBM Falcon series quantum processors, taking preparation of the HCl molecule's ground state as our testbed.

quant-ph↗

arXiv2023

Unitary Partitioning and the Contextual Subspace Variational Quantum Eigensolver

The contextual subspace variational quantum eigensolver (CS-VQE) is a hybrid quantum-classical algorithm that approximates the ground-state energy of a given qubit Hamiltonian. It achieves this by separating the Hamiltonian into contextual and noncontextual parts. The ground-state energy is approximated by classically solving the noncontextual problem, followed by solving the contextual problem using VQE, constrained by the noncontextual solution. In general, computation of the contextual correction needs fewer qubits and measurements compared with solving the full Hamiltonian via traditional VQE. We simulate CS-VQE on different tapered molecular Hamiltonians and apply the unitary partitioning measurement reduction strategy to further reduce the number of measurements required to obtain the contextual correction. Our results indicate that CS-VQE combined with measurement reduction is a promising approach to allow feasible eigenvalue computations on noisy intermediate-scale quantum devices. We also provide a modification to the CS-VQE algorithm; the CS-VQE algorithm previously could cause an exponential increase in Hamiltonian terms, but with this modification now at worst will scale quadratically.

quant-ph↗

arXiv2022

A stabilizer framework for Contextual Subspace VQE and the noncontextual projection ansatz

Quantum chemistry is a promising application for noisy intermediate-scale quantum (NISQ) devices. However, quantum computers have thus far not succeeded in providing solutions to problems of real scientific significance, with algorithmic advances being necessary to fully utilise even the modest NISQ machines available today. We discuss a method of ground state energy estimation predicated on a partitioning the molecular Hamiltonian into two parts: one that is noncontextual and can be solved classically, supplemented by a contextual component that yields quantum corrections obtained via a Variational Quantum Eigensolver (VQE) routine. This approach has been termed Contextual Subspace VQE (CS-VQE), but there are obstacles to overcome before it can be deployed on NISQ devices. The problem we address here is that of the ansatz - a parametrized quantum state over which we optimize during VQE. It is not initially clear how a splitting of the Hamiltonian should be reflected in our CS-VQE ansätze. We propose a 'noncontextual projection' approach that is illuminated by a reformulation of CS-VQE in the stabilizer formalism. This defines an ansatz restriction from the full electronic structure problem to the contextual subspace and facilitates an implementation of CS-VQE that may be deployed on NISQ devices. We validate the noncontextual projection ansatz using a quantum simulator, with results obtained herein for a suite of trial molecules.

quant-ph↗

arXiv2022

A Scalable Approach to Quantum Simulation via Projection-based Embedding

Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum computers hold the promise of transcending such limitations although in the current era the size and noise of these devices militates against significant progress. Here we describe a new and chemically intuitive approach that permits a subdomain of the electronic structure of a molecule to be calculated accurately on a quantum device, while the rest of the molecule is described at a lower level of accuracy using density functional theory running on a classical computer. We demonstrate that our method produces improved results for molecules that cannot be simulated fully on quantum computers but which can be resolved classically at a lower level of approximation. Our algorithm is tunable, so that the size of the quantum simulation can be adjusted to run on available quantum resources. Therefore, as quantum devices become larger, our method will enable increasingly large subdomains to be studied accurately.

quant-ph↗

arXiv2021

Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers

The race to meet the challenges of the global pandemic has served as a reminder that the existing drug discovery process is expensive, inefficient and slow. There is a major bottleneck screening the vast number of potential small molecules to shortlist lead compounds for antiviral drug development. New opportunities to accelerate drug discovery lie at the interface between machine learning methods, in this case developed for linear accelerators, and physics-based methods. The two in silico methods, each have their own advantages and limitations which, interestingly, complement each other. Here, we present an innovative infrastructural development that combines both approaches to accelerate drug discovery. The scale of the potential resulting workflow is such that it is dependent on supercomputing to achieve extremely high throughput. We have demonstrated the viability of this workflow for the study of inhibitors for four COVID-19 target proteins and our ability to perform the required large-scale calculations to identify lead antiviral compounds through repurposing on a variety of supercomputers.

cs.DC↗

arXiv2020

Uncertainty Quantification in Classical Molecular Dynamics

Molecular dynamics simulation is now a widespread approach for understanding complex systems on the atomistic scale. It finds applications from physics and chemistry to engineering, life and medical science. In the last decade, the approach has begun to advance from being a computer-based means of rationalising experimental observations, to producing apparently credible predictions for a number of real-world applications within industrial sectors such as advanced materials and drug discovery. However, key aspects concerning the reproducibility of the method have not kept pace with the speed of its uptake in the scientific community. Here, we present a discussion of uncertainty quantification for molecular dynamics simulation designed to endow the method with better error estimates that will enable the method to be used to report actionable results. The approach adopted is a standard one in the field of uncertainty quantification, namely using ensemble methods, in which a sufficiently large number of replicas are run concurrently, from which reliable statistics can be extracted. Indeed, because molecular dynamics is intrinsically chaotic, the need to use ensemble methods is fundamental and holds regardless of the duration of the simulations performed. We discuss the approach and illustrate it in a range of applications from materials science to ligand-protein binding free energy estimation.

physics.comp-ph↗

arXiv2020

When we can trust computers (and when we can't)

With the relentless rise of computer power, there is a widespread expectation that computers can solve the most pressing problems of science, and even more besides. We explore the limits of computational modelling and conclude that, in the domains of science and engineering that are relatively simple and firmly grounded in theory, these methods are indeed powerful. Even so, the availability of code, data and documentation, along with a range of techniques for validation, verification and uncertainty quantification, are essential for building trust in computer generated findings. When it comes to complex systems in domains of science that are less firmly grounded in theory, notably biology and medicine, to say nothing of the social sciences and humanities, computers can create the illusion of objectivity, not least because the rise of big data and machine learning pose new challenges to reproducibility, while lacking true explanatory power. We also discuss important aspects of the natural world which cannot be solved by digital means. In the long-term, renewed emphasis on analogue methods will be necessary to temper the excessive faith currently placed in digital computation.

cs.CY↗