My publications are curated below in six categories: materials & chemicals, alloy design, pharmaceuticals & healthcare, solid state quantum physics, ultracold atomic gases, and visual perception. Publication metrics are available at Google Scholar. Six of these publications compose my PhD thesis. A pdf copy of any publication may be downloaded by clicking on the image of the paper.
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Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange Accepted for publication in Digital Discovery & arXiv:2402.00572 |
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Artificial Intelligence (AI) Futures: India-UK Collaborations Emerging from the 4th Royal Society Yusuf Hamied Workshop |
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A game theory-inspired algorithm for automating the design of non-periodic integral 3D woven composite preforms without scale limitations using a manufacturing-based parameterization |
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Probabilistic selection and design of concrete using machine learning |
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Unveil the unseen: exploit information hidden in noise |
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Formulation and manufacturing optimization of lithium-ion graphite-based electrodes via machine learning |
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OPTIMADE: an API for exchanging materials data Nature Scientific Data 8, 217 (2021) and Research Highlight in Nature Review Materials (2021) |
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OPTIMADE API specification |
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Enhancing NEMD with improved sampling of shear rates to model viscosity and correction of systematic errors in modelling density: Application to linear and light branched alkanes |
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Predicting the State of Charge and Health of Batteries using Data-Driven Machine Learning |
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Fragment Graphical Variational AutoEncoding for Screening Molecules with Small Data |
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Predicting physical properties of alkanes with neural networks |
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Structure–Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning Matter 1, 219 (2019) and accompanying commentary Matter 1, 26 (2019) |
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Materials data validation and imputation with an artificial neural network |
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Method and system for designing a material Patents GB1302743, EP14153898, US2014/177578 (2013) |
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Machine learning superalloy microchemistry and creep strength from physical descriptors |
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Design of a Ni-based Superalloy for Laser Repair Applications using Probabilistic Neural Network Identification |
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Design of Materials with Alchemite™ |
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Accelerating the Design of Automotive Catalyst Products Using Machine Learning |
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Machine learning predictions of superalloy microstructure |
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Au-Ge alloys for wide-range low-temperature on-chip thermometry |
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Probabilistic neural network identification of an alloy for direct laser deposition |
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Probabilistic design of a molybdenum-base alloy using a neural network |
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Design of a nickel-base superalloy using a neural network |
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Alloy composition Patents GB1307535, EP2796581, US20140322068 (2014) |
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Nickel Alloy Composition Patents GB201408536, EP2944704B1, US2015/0329941 (2014) |
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Alloy composition Patents GB1307533, EP2796580B1, US2016/0369379 (2014) |
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A nickel alloy Patents GB1309404, EP2805784B1, US2014/0348689 (2014) |
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Alloys based on Cr-Cr2Ta containing Si |
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Grain growth behaviour during near-γ' solvus thermal exposures in a polycrystalline nickel-base superalloy |
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Molybdenum Alloy Composition Patents GB201307535D0, EP2796581B1, US9347118B2 (2013) |
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Quantifying the Benefits of Imputation over QSAR Methods in Toxicology Data Modelling |
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Prediction of in vivo pharmacokinetic parameters and time-exposure curves in rats using machine learning from chemical structure |
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Imputation of Sensory Properties Using Deep Learning |
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An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials |
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Deep Imputation on Large-Scale Drug Discovery Data |
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Data Imputation Through Deep Learning Innovations in Pharmaceutical Technology Autumn/Winter, 42 (2020) |
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Machine learning to predict mesenchymal stem cell efficacy for cartilage repair |
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Practical Applications of Deep Learning to Impute Heterogeneous Drug Discovery Data Journal of Chemical Information and Modeling 60, 2848 (2020) |
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Imputation versus prediction: applications in machine learning for drug discovery |
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Imputation of Assay Bioactivity Data using Deep Learning Journal of Chemical Information and Modeling, 59, 1197 (2019) |
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Absence of diagonal force constants in cubic Coulomb crystals Proceedings of the Royal Society A 476, 20200518 (2020) and Supplemental Material |
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A tail-regression estimator for heavy-tailed distributions of known tail indices and its application to continuum quantum Monte Carlo data |
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Long-lived non-equilibrium superconductivity in a non-centrosymmetric Rashba semiconductor |
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Direct evaluation of the force constant matrix in quantum Monte Carlo |
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Band structure interpolation using optimized local orbitals from linear-scaling density functional theory |
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Multi-particle instability in a spin-imbalanced Fermi gas |
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Quantum Order-by-Disorder in Strongly Correlated Metals |
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Jastrow correlation factor for periodic systems |
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Pseudopotential for the electron-electron interaction |
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Extracting semiconductor band gap zero-point corrections from experimental data |
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High-fidelity contact pseudopotentials and p-wave superconductivity |
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Quantum Monte Carlo study of the two-dimensional ferromagnet |
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Fluctuation-induced pair density wave in itinerant ferromagnets |
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Itinerant ferromagnetism with finite ranged interactions |
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Field-Tuned Quantum Phase Transition in the Insulating Regime of Ultrathin Amorphous Bi Films |
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Microscopic theory of the magnetoresistance of disordered superconducting films |
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Resistance jumps and the nature of the finite-flux normal phase in ultra-thin superconducting cylinders |
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Strategies for improving the efficiency of quantum Monte Carlo calculations |
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First principles calculation of conductance and current flow through low-dimensional superconductors |
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Theory of quantum paraelectrics and the metaelectric transition Editors' Suggestion in Phys. Rev. B 81, 024102 (2010) |
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Inhomogeneous phase formation on the border of itinerant ferromagnetism Editors' Suggestion in Phys. Rev. Lett. 103, 207201 (2009) and Spotlight Viewpoint Commentary Physics 2, 93 (2009) |
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Diffusion Monte Carlo study of a valley degenerate electron gas and application to quantum dots Phys. Rev. B 78, 195310 (2008) and Virtual Journal of Nanoscale Science & Technology 18, 21 (2008) |
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Many-flavor electron gas approach to electron-hole drops |
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Temporal fluctuation induced order in conventional superconductors |
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Diffusion Monte Carlo study of a spin-imbalanced two-dimensional Fermi gas with attractive interactions |
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Communal pairing in spin-imbalanced Fermi gases |
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Effective-range dependence of two-dimensional Fermi gases |
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Effective range dependence of resonant Fermi gases |
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Pseudopotential for the 2D contact interaction |
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Pseudopotentials for an ultracold dipolar gas |
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High-fidelity pseudopotentials for the contact interaction Phys. Rev. A 90, 033626 (2014) and Python program for pseudopotential generation |
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Inhomogeneous state of few-fermion superfluids |
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Exploring exchange mechanisms with a cold atom gas |
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Ferromagnetic spin correlations in a few-fermion system |
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Line of Dirac monopoles embedded in a Bose-Einstein condensate Phys. Rev. A 86, 021605(R) (2012) and Kaleidoscope in August 2012 |
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Itinerant ferromagnetism in an interacting Fermi gas with mass imbalance |
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Effect of three-body loss on itinerant ferromagnetism in an atomic Fermi gas |
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Itinerant ferromagnetism in a two-dimensional atomic gas |
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Dynamical instability of a spin spiral in an interacting Fermi gas as a probe of the Stoner transition |
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A repulsive atomic gas in a harmonic trap on the border of itinerant ferromagnetism Phys. Rev. Lett. 103, 200403 (2009) and Virtual Journal of Atomic Quantum Fluids 1 (2009) |
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Itinerant ferromagnetism in an atomic Fermi gas: Influence of population imbalance |
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Superfluidity at the BEC-BCS crossover in two-dimensional Fermi gases with population and mass imbalance |
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Visibility prediction software: five factors of contrast perception for the vision impaired in the real world Designing Inclusive Systems, Springer, London, pp. 93-102 (2012). ISBN: 978-1-4471-2866-3 |
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A Colour Contrast Assessment System: Design for People with Visual Impairment Designing Inclusive Interactions, Springer Verlag, pp. 101-112 (2010). ISBN: 978-1-84996-165-3 |
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British Standard BS 8493:2008+A1:2010 Light reflectance value (LRV) of a surface. Method of test |
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The Contrast Guide: Design and Contrast Specifications for Environments and Products |
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Measurement for a more visible world: colour contrast and visual impairment Measurement, sensation and cognition, pp. 134-138 (2009). ISBN: 978-0-946754-56-4 |