| Imputation of assay bioactivity data using deep learning TM Whitehead, BWJ Irwin, P Hunt, MD Segall, GJ Conduit Journal of chemical information and modeling 59 (3), 1197-1204, 2019 | 72 | 2019 |
| Practical applications of deep learning to impute heterogeneous drug discovery data BWJ Irwin, JR Levell, TM Whitehead, MD Segall, GJ Conduit Journal of Chemical Information and Modeling 60 (6), 2848-2857, 2020 | 65 | 2020 |
| Formulation and manufacturing optimization of lithium-ion graphite-based electrodes via machine learning SX Drakopoulos, A Gholamipour-Shirazi, P MacDonald, RC Parini, ... Cell Reports Physical Science 2 (12), 2021 | 41 | 2021 |
| Prediction of in vivo pharmacokinetic parameters and time–exposure curves in rats using machine learning from the chemical structure O Obrezanova, A Martinsson, T Whitehead, S Mahmoud, A Bender, ... Molecular Pharmaceutics 19 (5), 1488-1504, 2022 | 39 | 2022 |
| Pseudopotential for the two-dimensional contact interaction TM Whitehead, LM Schonenberg, N Kongsuwan, RJ Needs, GJ Conduit Physical Review A 93 (4), 042702, 2016 | 24 | 2016 |
| Imputation versus prediction: applications in machine learning for drug discovery BWJ Irwin, S Mahmoud, TM Whitehead, GJ Conduit, MD Segall Future Drug Discovery 2 (2), FDD38, 2020 | 19 | 2020 |
| Jastrow correlation factor for periodic systems TM Whitehead, MH Michael, GJ Conduit Physical Review B 94 (3), 035157, 2016 | 17 | 2016 |
| An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials EG Tse, L Aithani, M Anderson, J Cardoso-Silva, G Cincilla, GJ Conduit, ... Journal of Medicinal Chemistry 64 (22), 16450-16463, 2021 | 16 | 2021 |
| Imputation of sensory properties using deep learning S Mahmoud, B Irwin, D Chekmarev, S Vyas, J Kattas, T Whitehead, ... Journal of Computer-Aided Molecular Design 35, 1125-1140, 2021 | 12 | 2021 |
| Deep imputation on large‐scale drug discovery data BWJ Irwin, TM Whitehead, S Rowland, SY Mahmoud, GJ Conduit, ... Applied AI Letters 2 (3), e31, 2021 | 11 | 2021 |
| Parameterizing Unresolved Mesoscale Motions in Atmospheric Dispersion Models HN Webster, T Whitehead, DJ Thomson Journal of Applied Meteorology and Climatology 57 (3), 645-657, 2018 | 11 | 2018 |
| Multiparticle instability in a spin-imbalanced Fermi gas TM Whitehead, GJ Conduit Physical Review B 97 (1), 014502, 2018 | 7 | 2018 |
| Pseudopotentials for an ultracold dipolar gas TM Whitehead, GJ Conduit Physical Review A 93 (2), 022706, 2016 | 5 | 2016 |
| Quantifying the benefits of imputation over QSAR methods in toxicology data modeling TM Whitehead, J Strickland, GJ Conduit, A Borrel, D Mucs, ... Journal of Chemical Information and Modeling 64 (7), 2624-2636, 2023 | 4 | 2023 |
| Accelerating the Design of Automotive Catalyst Products Using Machine Learning: Leveraging experimental data to guide new formulations TM Whitehead, F Chen, C Daly, GJ Conduit Johnson Matthey Technology Review 66 (2), 130-136, 2022 | 4 | 2022 |
| Hyperparameter-free Regularization by Sampling from an Infinite Space of Neural Networks TM Whitehead International Journal on Artificial Intelligence Tools 30 (02), 2150008, 2021 | 2 | 2021 |
| Modelling the nicotine pharmacokinetic profile for e-cigarettes using real time monitoring of consumers’ physiological measurements and mouth level exposure K Prasad, A Griffiths, K Agrawal, M McEwan, F Macci, M Ghisoni, ... BioData Mining 17 (1), 24, 2024 | | 2024 |
| Modelling nicotine pharmacokinetic profile for e-cigarette using real time monitoring of consumer’s physiological measurements and mouth level exposure K Prasad, A Griffiths, K Agrawal, M McEwan, F Macci, M Ghisoni, ... BioData Mining 24 (17), 2024 | | 2024 |
| Toxicological Data Gap Filling Using Machine Learning Approaches; Quantifying the Benefits of Imputation over QSAR Methods in Toxicology Data Modelling of Ingredients TM Whitehead, J Strickland, GJ Conduit, A Borrel, D Mucs, ... Journal of Chemical Information and Modeling, 2023 | | 2023 |
| Design of Materials with Alchemite J Stuckner, TM Whitehead, RC Parini, GJ Conduit, O Benafan, SM Arnold | | 2022 |