PC
Peter Coveney
cond-mat.softquant-phMolecular Dynamics Simulationphysics.flu-dynComputer Simulationphysics.comp-phnlin.CGcs.DCcomp-gasModels, Molecular
On Valency
published · living versionsW_dwz7446r·v1 · currentpublished
FabSim: facilitating computational research through automation on large-scale and distributed e-infrastructures
with Derek Groen, Agastya Bhati, James Suter, James Hetherington +1
1 version
Preprints & journals
311 papers in the corpus · 1995–2026Multiscale Quantum-Classical Simulation of Protein Autoproteolysis in a Million-Atom Membrane Environment2610.23108v1 · Alexander Orlov, Alexis Ralli, Tim Weaving et al.2026 · 0 citationsarXiv
Scalable AI Uncertainty Quantification via Generalized Laplace Active Subspaces2610.11738v1 · Wouter N. Edeling, Peter V. Coveney2026 · 0 citationsarXiv
Adaptive decoding of quantum LDPC codes through decoder disagreement2609.37629v1 · Maida Wang, Peter V. Coveney2026 · 0 citationsarXiv
Reduced Subgrid-Scale Terms for Turbulence Simulations with the Lattice Boltzmann Method2609.32892v1 · Rik Hoekstra, Xiao Xue, Peter V. Coveney et al.2026 · 0 citationsarXiv
Parallel and Distributed Fermionic Simulation via Dynamic Encoding2609.31502v2 · Michael Williams de la Bastida, Peter V. Coveney2026 · 0 citationsarXiv
Integrative Physics and Machine Learning-Based Optimal Binding Pose Generator for Protein-Ligand Complexes10.26434/chemrxiv.15009330/v1 · Agastya P Bhati, Jinyu Dong, Sean Black et al.2026 · 0 citationsChemRxiv
Generative Active Learning for Molecular Design with REINVENT: Balancing Binding Affinity and Synthetic Accessibility.42917475 · Klähn, Marco, Loeffler, Hannes H, Wan, Shunzhou et al.2026 · 1 citationJournal of chemical theory and computation. 2026;22(18):9742-9761
Reliability of AI Methods in Drug Discovery: Evaluation of Boltz-2 for Structure and Binding Affinity Prediction.42579383 · Wan, Shunzhou, Zhang, Xibei, Xue, Xiao et al.2026 · 5 citationsJournal of chemical theory and computation. 2026;22(15):7811-7824
TNASS: Tensor Network Active Space Selection with the Entanglement Feature2608.03645v1 · Angus Mingare, Isabelle Heuz'e, Peter V. Coveney2026 · 0 citationsarXiv
Fast-forward prediction of lattice Boltzmann dynamics with physics-informed neural operators.42669724 · Xue, Xiao, Ten Eikelder, Marco F P, Gao, Mingyang et al.2026 · 0 citationsNature communications. 2026;17(1)
Explainable quantum-compressed machine learning for complex fluid flows2607.21688v1 · Xiao Xue, Maida Wang, Mingyang Gao et al.2026 · 0 citationsarXiv
Irreversibility, equilibrium and measurement in quantum mechanics2607.19142v4 · Christopher J. N. Coveney, Peter V. Coveney2026 · 0 citationsarXiv
Thermo-elastic properties of hydrated epoxy-graphene nanocomposites from ensemble-based molecular dynamics simulations2607.15301v1 · Maxime Vassaux, Werner A. Muller, James L. Suter et al.2026 · 0 citationsarXiv
On the Smallness of the Large Language Models Scaling Exponents2606.24504v1 · Sauro Succi, Peter V. Coveney, Alex Hansen2026 · 0 citationsarXiv
Quantum-Accelerated Self-Consistent Field: A Hybrid Algorithm2606.20176v2 · Alexis Ralli, Tim Weaving, Thomas M. Bickley et al.2026 · 0 citationsarXiv
Quantum Statistical Memory Advantage Reveals Predictive Structure in Chaotic Invariant Measures2606.13422v5 · Maida Wang, Xiao Xue, Minh Chung et al.2026 · 0 citationsarXiv
Practical Log-Depth Quantum State Preparation and Circuit Verification via Tree Tensor Network Compilation2605.06579v1 · Angus Mingare, Peter V. Coveney2026 · 0 citationsarXiv
IMPECCABLE: A Digital Twin Drug Discovery Workflow Comprising AI, Physics and Experiment & the Creation of Nanomolar-Potent Inhibitors10.26434/chemrxiv.15002535/v3 · Wei Jiang, Agastya P Bhati, Shunzhou Wan et al.2026 · 0 citationsChemRxiv
Generative Active Learning for Molecular Design with REINVENT: Balancing Binding Affinity and Synthetic Accessibility10.26434/chemrxiv.15002493/v2 · Marco Klähn, Hannes H Loeffler, Shunzhou Wan et al.2026 · 1 citationChemRxiv
Selected Configuration Interaction Using Time-Evolved Population Statistics.42018482 · Weaving, Tim, Mingare, Angus, Ralli, Alexis et al.2026 · 0 citationsJournal of chemical theory and computation. 2026;22(9):4315-4328
Quantum-informed machine learning for predicting spatiotemporal chaos with practical quantum advantage.41996505 · Wang, Maida, Xue, Xiao, Gao, Mingyang et al.2026 · 2 citationsScience advances. 2026;12(16):eaec5049
On the Reliability of AI Methods in Drug Discovery: Evaluation of Boltz-2 for Structure and Binding Affinity Prediction2603.05532v1 · Shunzhou Wan, Xibei Zhang, Xiao Xue et al.2026 · 0 citationsarXiv
Uni-Flow: a unified autoregressive-diffusion model for complex multiscale flows2602.15592v1 · Xiao Xue, Tianyue Yang, Mingyang Gao et al.2026 · 0 citationsarXiv
AI Needs Physics More Than Physics Needs AI2512.16344v1 · Peter Coveney, Roger Highfield2025 · 2 citationsarXiv
Optimised Fermion-Qubit Encodings for Quantum Simulation with Reduced Transpiled Circuit Depth2512.13580v2 · Michael Williams de la Bastida, Thomas M. Bickley, Peter V. Coveney2025 · 0 citationsarXiv
Fast-Forward Lattice Boltzmann: Learning Kinetic Behaviour with Physics-Informed Neural Operators2509.22411v1 · Xiao Xue, Marco F.P. ten Eikelder, Mingyang Gao et al.2025 · 0 citationsarXiv
Bridging Quantum Chemistry and MaxCut: Classical Performance Guarantees and Quantum Algorithms for the Hartree-Fock Method.40985214 · Ralli, Alexis, Weaving, Tim, Coveney, Peter V et al.2025 · 2 citationsJournal of chemical theory and computation. 2025;21(19):9511-9524
Rapid, accurate, and reproducible de novo prediction of resistance to antituberculars.40980905 · Zhang, Xibei, Wan, Shunzhou, Bhati, Agastya P et al.2026 · 1 citationmSphere. 2025;10(10):e0057125
Comparison of Navier-Stokes and lattice Boltzmann solvers for subject-specific modelling of intracranial aneurysms.40929756 · Benemerito, Ivan, McCullough, Jon, Narracott, Andrew et al.2025 · 0 citationsComputers in biology and medicine. 2025;197(Pt B):111050
Equivariant U-Shaped Neural Operators for the Cahn-Hilliard Phase-Field Model2509.01293v3 · Xiao Xue, Marco F.P. ten Eikelder, Tianyue Yang et al.2025 · 0 citationsarXiv
An Uncertainty Visualization Framework for Large-Scale Cardiovascular Flow Simulations: A Case Study on Aortic Stenosis2508.15420v1 · Xiao Xue, Tushar M. Athawale, Jon W. S. McCullough et al.2025 · 1 citationarXiv
Digital twins and Big AI: the future of truly individualised healthcare.40750826 · Coveney, Peter, Highfield, Roger, Stahlberg, Eric et al.2025 · 21 citationsNPJ digital medicine. 2025;8(1):494
The wall confronting large language models2507.19703v2 · Peter V. Coveney, Sauro Succi2025 · 3 citationsarXiv
Simulating the Antiferromagnetic Heisenberg Model on a Spin-Frustrated Kagome Lattice with the Contextual Subspace Variational Quantum Eigensolver2506.12391v1 · Tim Weaving, Alexis Ralli, Vinul Wimalaweera et al.2025 · 0 citationsarXiv
Synthetic Retinoids for the Modulation of Genomic and Nongenomic Processes in Neurodegenerative Diseases.40521508 · Butler, Abbey M, Chisholm, David R, Tomlinson, Charles W E et al.2025 · 1 citationACS omega. 2025;10(22):23709-23738
Extending Quantum Computing through Subspace, Embedding and Classical Molecular Dynamics Techniques2505.16796v2 · Thomas M. Bickley, Angus Mingare, Tim Weaving et al.2025 · 4 citationsDigital Discovery, 2025, 4, 3427-3444
The need to implement FAIR principles in biomolecular simulations.40175561 · Amaro, Rommie E, Åqvist, Johan, Bahar, Ivet et al.2026 · 76 citationsNature methods. 2025;22(4):641-645
Rapid, Accurate and Reproducible Prediction of the Glass Transition Temperature Using Ensemble-Based Molecular Dynamics Simulation.39876601 · Suter, James L, Müller, Werner A, Vassaux, Maxime et al.2025 · 16 citationsJournal of chemical theory and computation. 2025;21(3):1405-1421
Contextual subspace variational quantum eigensolver calculation of the dissociation curve of molecular nitrogen on a superconducting quantum computer.39959566 · Weaving, Tim, Ralli, Alexis, Love, Peter J et al.2025 · 14 citationsNPJ quantum information. 2025;11(1):25
A Parameter-Efficient Quantum Anomaly Detection Method on a Superconducting Quantum Processor2412.16867v4 · Maida Wang, Jinyang Jiang, Peter V. Coveney2024 · 2 citationsPhys. Rev. Research 7, 043094 (2025)
Equilibrium and Nonequilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations.39680850 · Bhati, Agastya P, Wan, Shunzhou, Coveney, Peter V2025 · 14 citationsJournal of chemical theory and computation. 2025;21(1):440-462
A Multi-Component, Multi-Physics Computational Model for Solving Coupled Cardiac Electromechanics and Vascular Haemodynamics2411.11797v2 · Sharp C. Y. Lo, Alberto Zingaro, Jon W. S. McCullough et al.2024 · 10 citationsarXiv
Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations.39225482 · Loeffler, Hannes H, Wan, Shunzhou, Klähn, Marco et al.2026 · 25 citationsJournal of chemical theory and computation. 2024
Accurately Simulating the Time Evolution of an Ising Model with Echo Verified Clifford Data Regression on a Superconducting Quantum Computer2408.07439v2 · Tim Weaving, Alexis Ralli, Peter J. Love et al.2024 · 2 citationsQuantum 9, 1732 (2025)
Artificial Intelligence Must Be Made More Scientific.39066675 · Coveney, Peter V, Highfield, Roger2024 · 16 citationsJournal of chemical information and modeling. 2024;64(15):5739-5741
Equilibrium and Non-equilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations10.26434/chemrxiv-2024-sslzp-v3 · Agastya Prakash Bhati, Shunzhou Wan, Peter V. Coveney2024 · 1 citationChemRxiv
Uncertainty quantification of the lattice Boltzmann method focussing on studies of human-scale vascular blood flow.38760455 · McCullough, Jon W S, Coveney, Peter V2024 · 3 citationsScientific reports. 2024;14(1):11317
Optimal Molecular Design: Generative Active Learning Combining REINVENT with Absolute Binding Free Energy Simulations10.26434/chemrxiv-2024-sr1v6 · Hannes Loeffler, Shunzhou Wan, Marco Klähn et al.2024 · 2 citationsChemRxiv
Uncertainty quantification of the impact of peripheral arterial disease on abdominal aortic aneurysms in blood flow simulations.38593843 · Lo, Sharp C Y, McCullough, Jon W S, Xue, Xiao et al.2024 · 5 citationsJournal of the Royal Society, Interface. 2024;21(213):20230656
Physics informed data-driven near-wall modelling for lattice Boltzmann simulation of high Reynolds number turbulent flows2402.08037v1 · Xiao Xue, Shuo Wang, Hua-Dong Yao et al.2024 · 9 citationsarXiv
Career total: at least 840 works. 311 are in this corpus.Showing the 50 most recent.
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