arXiv subjects

Peter V. Coveney

Publications and source records attributed to Peter V. Coveney.

At least 19 recordsLinked to original sources

arXiv2026

Irreversibility, equilibrium and measurement in quantum mechanics

Quantum mechanics is widely recognised as being incomplete. It is not consistent with the second law of thermodynamics and does not provide a scientifically credible physical account of the measurement process, the means by which coherence is broken and classically observable states are recorded. This has led to many ad hoc assumptions being used to account for various properties of quantum systems, among which is the coherence time of quantum devices that determines their ability to perform computations. Here, we show that all these properties can be accommodated naturally and consistently in the context of mixing quantum systems which exhibit continuous spectra, as arises in the thermodynamic limit in quantum statistical mechanics and quantum gravity. In particular, for isolated systems we show that the time-reversal symmetry associated with unitary time evolution of the quantum state gives rise to time-symmetry breaking and a semi-group evolution which attains thermodynamic equilibrium at long times. Moreover, the emergence of this non-unitary time-asymmetry leads to microcanonical equilibrium states in which all quantum coherence is lost and is accompanied by the transformation of pure states into mixtures, leading in turn to an increase in entropy. Inclusion of a macroscopic measurement apparatus shows how the outcome of a measurement corresponds to the von Neumann projection postulate, arising with probabilities in conformance with the Born rule. The mathematical structure of the theory which applies to quantum systems with continuous spectra is closely analogous to the classical ergodic theory of dynamical systems and the conditions under which they attain equilibrium states.

quant-ph↗

arXiv2026

TNASS: Tensor Network Active Space Selection with the Entanglement Feature

The quality of multi-scale modelling techniques in molecular electronic structure calculations, such as embedding and subspace methods, relies upon the chosen active space. The automation of active space selection is vital for ensuring the accuracy, reproducibility, and scalability in such calculations. In this work, we introduce Tensor Network Active Space Selection using the Entanglement Feature. Through the isolation of strongly correlated electrons, this method provides a scalable foundation for embedding methods in multi-scale modelling. By representing the purities of all possible orbital partitions as a Matrix Product State, our method isolates regions of strong electron correlation without requiring manual preselection of target atoms or the calculation of expensive high-order density matrices. The results demonstrate that this approach leads to lower ground state energies and more accurate dipole moments than other fully automated selection schemes such as those based solely on single-orbital entropy or the selection of spatial orbitals around the HOMO/LUMO gap.

physics.chem-ph↗

arXiv2026

Practical Quantum Advantage before Fault Tolerance via Quantum-Informed Machine Learning

Early quantum devices can deliver a practical advantage before fault tolerance. The role we identify is a statistical module within a classical scientific workflow: a compressed memory with a collective two-copy readout, evaluated against a verifiable definition of practical quantum advantage. We develop this mechanism in quantum-informed machine learning for chaotic dynamical systems. A family of $k$-indexed higher-order quantum statistical priors (Q-Priors) hosts the $k$-point marginal of the invariant measure on $n_q = kq$ qubits. We prove a two-stage advantage. In the representation stage, superposition and entanglement compactly store non-factorisable spatial correlations of the invariant measure on $n_q$ qubits. In the extraction stage, joint Bell measurements estimate any \emph{post hoc} Pauli functional with a copy-pair count independent of $n_q$, whereas any adaptive single-copy protocol for the corresponding full-Pauli read-out requires $Ω(2^{n_q})$ copies; this is a provable quantum-classical separation in copy-measurement complexity. The two-copy read-out is realised in simulation and on superconducting processors. Two case studies instantiate the mechanism in workflows of scientific value. In a turbulent channel-flow study, the readout yields the velocity-direction coherence as a named non-diagonal correlator, and the $k = 2$ Q-Prior recovers invariant-measure statistics that the unregularised baseline loses. In a medium-range weather forecasting workflow on the ECMWF ERA5 reanalysis, the diagonal $k \leq 2$ Q-Prior steers a Koopman rollout, improves anomaly correlation skill and stabilises long-horizon rollouts against collapse onto a static mean field. Together, the mechanism and these two case studies satisfy our practical-advantage definition, identifying a candidate route to practical quantum advantage before fault-tolerant hardware.

quant-ph↗

arXiv2026

Explainable quantum-compressed machine learning for complex fluid flows

Machine-learning surrogates of physical systems face a paradox: explainable models facing the challenge of expressivity to capture complex nonlinear flows, whereas expressive deep surrogates match high-fidelity simulations only through massive parameterisations that turn the learned dynamics into a black box. Here, we introduce quantum-compressed machine learning (QCML), which resolves this tension by compressing the latent propagator of a flow surrogate from $524{,}288$ trainable parameters to no more than $8$. This parameter reduction brings the learned dynamical law to the parameter scale of a physical constitutive relation rather than a black-box neural network, making the surrogate directly interpretable and controllable without sacrificing expressivity. The compression is realised by a structured quantum circuit whose unitary propagator constrains the latent spectrum to the unit circle exactly and by construction, replacing exponential error growth with linear accumulation over autoregressive rollouts. Classical regularisation only approximates this constraint: even a quantum-inspired classical baseline penalised towards unitarity collapses within one Lyapunov time on turbulent channel flow, whereas QCML remains stable over the full rollout. Shared phase and coupling angles parameterising the circuit correspond directly to modal frequencies and inter-mode interactions, giving the learned dynamics a physical interpretation in spectral space. On two patient-specific cardiovascular benchmarks, the structured QCML propagator matches the predictive accuracy of its classical counterpart on surface pressure spectra, pressure drop, and wall shear stress. These results establish QCML as a working component of scientific machine learning and a concrete contribution towards practical quantum advantage in real-world prediction.

physics.flu-dyn↗

arXiv2026

Quantum-Accelerated Self-Consistent Field: A Hybrid Algorithm

We present the Grover adaptive search self-consistent field (GAS-SCF) algorithm. GAS-SCF leverages quantum arithmetic to construct an efficient oracle that marks target states (Fock states) which improve upon some initial classical energy estimate. Amplitude amplification then increases the probability of measuring these states. This approach offers a theoretical quadratic speed-up for the optimization problem encountered in SCF quantum chemistry and establishes a baseline against which structured optimization algorithms, such as QAOA and DQI may be compared. In this work, we classically simulate three examples as proofs of concept of the algorithm, the largest consisting of 26 qubits. We then extend our analysis to two larger systems, with O3 representing the largest case at 330 qubits. These examples are chosen to probe classically challenging SCF regimes. Achieving chemically relevant applications of GAS-SCF will require large-scale, fault-tolerant quantum hardware.

quant-ph↗

arXiv2026

Thermo-elastic properties of hydrated epoxy-graphene nanocomposites from ensemble-based molecular dynamics simulations

Epoxy-based materials are inherently hygroscopic, absorbing moisture from the environment, which can significantly alter their short and long-term performance. The presence of graphene is often considered as a potential candidate to act as a microscopic barrier, mitigating the adverse effects of hydration on the matrix. This study investigates the impact of hydration on the glass transition and elastic mechanical properties of epoxy resins and their graphene nanocomposites, focusing on water content up to 5 %wt. Using large-ensemble molecular dynamics simulations, we analyze the temperature-driven glass transition and mechanical response of both neat epoxy and epoxy-graphene systems under varying hydration levels. Our results reveal a distinct threshold at 3 %wt water content: below this, hydration primarily reduces the glass transition temperature, while mechanical properties remain unaffected. Beyond 3 %wt, however, the mechanical properties deteriorate, highlighting a non-linear sensitivity to water uptake. Furthermore, we emphasize the critical role of ensemble size in ensuring the reliability of molecular dynamics predictions for such heterogeneous systems. Our simulations demonstrate that ensembles substantially larger than current state-of-the-art standards are necessary to achieve converged distributions of the predicted mechanical properties, particularly in highly heterogeneous hydrated epoxy-graphene nanocomposites. These findings provide novel insights into the hydration behavior of epoxy-based materials and underscore the potential of graphene to enhance their environmental resistance. This work also advances the understanding of structure-property relationships in polymer nanocomposites, offering guidance for the design of more robust materials in humid environments.

cond-mat.soft↗

arXiv2026

On the Smallness of the Large Language Models Scaling Exponents

We discuss reasons why the scaling exponents of current Large Language Models (LLMs) applications are indicating an unsustainable regime in terms of energy resources. We further show that attributing the smallness of such exponents to a numerical bias due to the neglect of a non-zero value of the loss function in the limit of infinite data (``pedestal effect") does not remove the unsustainability issue. Finally, the effects of the smoothness (roughness) of the data on the scaling exponents is commented upon based on an analogy with phenomenological models of fluid turbulence.

cs.AI↗

arXiv2026

Practical Log-Depth Quantum State Preparation and Circuit Verification via Tree Tensor Network Compilation

Matrix product states provide efficient classical descriptions of quantum systems that may be useful as reference states for quantum algorithms such as quantum phase estimation and quantum-selected configuration interaction. Shallow circuit constructions for loading matrix product states onto quantum computers is necessary for this to be practical on near-term hardware. We present a decomposition of matrix product states to log-depth quantum circuits via a simple tree tensor network renormalisation procedure. Our method exposes an explicit parameter which can be used to trade a small amount of fidelity for large savings in circuit depth. We extend this decomposition to the case of matrix product operators allowing us to construct log-depth and ancilla-free circuits to calculate overlaps of the form $\left |\langleϕ|U|ψ\rangle\right |^2$. In particular, we demonstrate an interpretation of these circuits as \emph{verifier circuits} with application to circuit-level device calibration.

quant-ph↗

arXiv2026

Optimised Fermion-Qubit Encodings for Quantum Simulation with Reduced Transpiled Circuit Depth

Simulation of fermionic Hamiltonians with gate-based quantum computers requires the selection of an encoding from fermionic operators to quantum gates, the most widely used being the Jordan-Wigner transform. Many alternative encodings exist, with quantum circuits and simulation results being sensitive to choice of encoding, device connectivity and Hamiltonian characteristics. Non-stochastic optimisation of the ternary tree class of encodings to date has targeted either the device or Hamiltonian. We develop a deterministic method which optimises ternary tree encodings without changing the underlying tree structure. This enables reduction in Pauli-weight without ancillae or additional swap-gate overhead. We demonstrate this method for a variety of encodings, including those which are derived from the qubit connectivity graph of a quantum computer. Numerical results for a suite of standard encoding methods applied to water in the STO-3G basis indicate that our method reduces qDRIFT circuit depths on average by 24.7% and 26.5% for untranspiled and transpiled circuits respectively.

quant-ph↗

arXiv2026

Quantum-Informed Machine Learning for Predicting Spatiotemporal Chaos with Practical Quantum Advantage

We introduce a quantum-informed machine learning (QIML) framework for modelling the long-term behaviour of high-dimensional chaotic systems. QIML combines a one-time, offline-trained quantum generative model with a classical autoregressive predictor for spatiotemporal field generation. The quantum model learns a quantum prior (Q-Prior) that guides the representation of small-scale interactions and improves the modelling of fine-scale dynamics. We evaluate QIML on the Kuramoto-Sivashinsky equation, two-dimensional Kolmogorov flow, and the three-dimensional turbulent channel flow used as a realistic inflow condition. Across these systems, QIML improves predictive distribution accuracy by up to 17.25% and full-spectrum fidelity by up to 29.36% relative to classical baselines. For turbulent channel inflow, the Q-Prior is trained on a superconducting quantum processor and proves essential: without it, predictions become unstable, whereas QIML produces physically consistent long-term forecasts that outperform leading PDE solvers. Beyond accuracy, QIML offers a memory advantage by compressing multi-megabyte datasets into a kilobyte-scale Q-Prior, enabling scalable integration of quantum resources into scientific modelling.

quant-ph↗

arXiv2026

On the Reliability of AI Methods in Drug Discovery: Evaluation of Boltz-2 for Structure and Binding Affinity Prediction

Despite continuing hype about the role of AI in drug discovery, no "AI-discovered drugs" have so far received regulatory approval. Here we assess one of the latest AI based tools in this domain. The ability to rapidly predict protein-ligand structures and binding affinities is pivotal for accelerating drug discovery. Boltz-2, a recently developed biomolecular foundation model, aims to bridge the gap between AI efficiency and physics-based precision through a joint "co-folding" approach. In this study, we provide an extensive evaluation of Boltz-2 using two large-scale datasets: 16,780 compounds for 3CLPro and 21,702 compounds for TNKS2. We compare Boltz-2 predicted structures with traditional docking and binding affinities with binding free energies derived from the physics-based ESMACS protocol. Structural analysis reveals significant global RMSD variations, indicating that Boltz-2 predicts multiple protein conformations and ligand binding positions rather than a single converged pose. Energetic evaluations exhibit only weak to moderate correlations across the global datasets. Furthermore, a focused analysis of the top 100 compounds yields no significant correlation between the Boltz-2 predictions and the binding free energies from fine-grained ESMACS, alongside observed saturation difference in ligand structures. Our results show that while Boltz-2 offers substantial speed for initial screening, it lacks the energetic resolution required for lead identification. These findings highlight the necessity of employing physics-based methods for the reliability and refinement of AI-derived models.

physics.chem-ph↗

arXiv2026

Uni-Flow: a unified autoregressive-diffusion model for complex multiscale flows

Spatiotemporal flows govern diverse phenomena across physics, biology, and engineering, yet modelling their multiscale dynamics remains a central challenge. Despite major advances in physics-informed machine learning, existing approaches struggle to simultaneously maintain long-term temporal evolution and resolve fine-scale structure across chaotic, turbulent, and physiological regimes. Here, we introduce Uni-Flow, a unified autoregressive-diffusion framework that explicitly separates temporal evolution from spatial refinement for modelling complex dynamical systems. The autoregressive component learns low-resolution latent dynamics that preserve large-scale structure and ensure stable long-horizon rollouts, while the diffusion component reconstructs high-resolution physical fields, recovering fine-scale features in a small number of denoising steps. We validate Uni-Flow across canonical benchmarks, including two-dimensional Kolmogorov flow, three-dimensional turbulent channel inflow generation with a quantum-informed autoregressive prior, and patient-specific simulations of aortic coarctation derived from high-fidelity lattice Boltzmann hemodynamic solvers. In the cardiovascular setting, Uni-Flow enables task-level faster than real-time inference of pulsatile hemodynamics, reconstructing high-resolution pressure fields over physiologically relevant time horizons in seconds rather than hours. By transforming high-fidelity hemodynamic simulation from an offline, HPC-bound process into a deployable surrogate, Uni-Flow establishes a pathway to faster-than-real-time modelling of complex multiscale flows, with broad implications for scientific machine learning in flow physics.

physics.flu-dyn↗

arXiv2025

Towards Compact Wavefunctions from Quantum-Selected Configuration Interaction

A recent direction in quantum computing for molecular electronic structure sees the use of quantum devices as configuration sampling machines integrated within high-performance computing (HPC) platforms. This appeals to the strengths of both the quantum and classical hardware; where state-sampling is classically hard, the quantum computer can provide computational advantage in the selection of high quality configuration subspaces, while the final molecular energies are evaluated by solving an interaction matrix on HPC and is therefore not corrupted by hardware noise. In this work, we present an algorithm that leverages stochastic Hamiltonian time evolution in Quantum-Selected Configuration Interaction (QSCI), with multireference perturbation theory capturing missed correlations outside the configuration subspace. The approach is validated through a hardware demonstration utilising 42 qubits of an IQM superconducting device to calculate the potential energy curve of the inorganic silane molecule, SiH4 using a 6-31G atomic orbital basis set, under a stretching of the Si-H bond length. We assess the resulting wavefunctions for compactness, a point on which QSCI has previously been criticised. At large separations, where static correlation dominates, we find a configuration space more than 200 times smaller than that obtained from a conventional SCI selection criterion yields comparable energies. We also compare against the best-in-class Heatbath Configuration Interaction algorithm and observe similar wavefunction compactness at convergence. This result is achieved with a configuration sampling scheme that uses the experimental orbital occupancies of a time-evolved quantum state to predict likely single and double excitations away from existing configurations to bias the subspace expansion procedure.

quant-ph↗

arXiv2025

Extending Quantum Computing through Subspace, Embedding and Classical Molecular Dynamics Techniques

The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the workload to classical hardware where tractable, we may broaden the applicability of quantum computation in the near term. In this perspective, we review techniques that facilitate the study of subdomains of chemical systems with quantum computers and present a proof-of-concept demonstration of quantum-selected configuration interaction deployed within a multiscale/multiphysics simulation workflow leveraging classical molecular dynamics, projection-based embedding and qubit subspace tools. This allows the technology to be utilised for simulating systems of real scientific and industrial interest, which not only brings true quantum utility closer to realisation but is also relevant as we look forward to the fault-tolerant regime.

quant-ph↗

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↗