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R-R Griffiths, A. A. Aldrick, M. Garcia-Ortegon, V. R. Lalchand, A. A. Lee, “Achieving Robustness to Aleatoric Uncertainty with Heteroscedastic Bayesian Optimisation", Machine Learning: Science and Technology, in press (2021)
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R. E. A. Goodall, B. Zhu, J. L MacManus-Driscoll, A. A. Lee, “Materials Informatics Reveals Unexplored Structure Space in Cuprate Superconductors”, Advanced Functional Materials, in press (2021)
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R. E. A. Goodall, A. A. Lee, “Data-driven approximations to the bridge function yield improved closures for the Ornstein-Zernike equation”, Soft Matter, 17, 5393 (2021)
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A. Morris, W. McCorkindale, The COVID Moonshot Consortium, N. Drayman, J. D. Chodera, S. Tay, N. London, A. A. Lee, “Discovery of SARS-CoV-2 main protease inhibitors using a synthesis-directed de novo design model”, Chemical Communications, 57, 5909 (2021)
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K. L. Saar, A. S. Morgunov, R. Qi, W. E. Arter, G. Krainer, A. A. Lee, T. P. J. Knowles, “Learning the molecular grammar of protein condensate formation from sequence determinants and embeddings”, Proceedings of the National Academy of Sciences, 118, 15, e2019053118 (2021)
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P. K. Jones, F. Coupette, A. Härtel, A. A. Lee, “Bayesian unsupervised learning reveals hidden structure in concentrated electrolytes”, Journal of Chemical Physics, 154, 134902 (2021)
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D. P. Kovacs, W. McCorkindale, A. A. Lee, “Quantitative interpretation explains machine learning models for chemical reaction prediction and uncovers bias”, Nature Communications, 12, 1695 (2021)
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S. A. Malik, R. E. A. Goodall, A. A. Lee, “Predicting the Outcomes of Material Syntheses with Deep Learning”, Chemistry of Materials, 33, 616 (2021)
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R. E. A. Goodall, A.A. Lee, “Predicting materials properties without crystal structure: deep representation learning from stoichiometry”, Nature Communications, 11, 6280 (2020)
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T. J. Wills, D. A. Polshakov, M. C. Robinson, A. A. Lee, "Impact of Chemist-In-The-Loop Molecular Representations on Machine Learning Outcomes", Journal of Chemical Information and Modelling, Journal of Chemical Information and Modelling, 60, 4449 (2020)
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P. Verpoort, A. A. Lee, D. J. Wales, "Archetypal landscapes for deep neural networks", Proceedings of the National Academy of Sciences, https://doi.org/10.1073/pnas.1919995117 (2020)
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J. Chodera*, A. A. Lee*, N. London*, F. von Delft*, "Crowdsourcing drug discovery for pandemics", Nature Chemistry, 12, 581 (2020)
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S. Becker, Y. Zhang, A. A. Lee, "Geometry of energy landscapes and the optimizability of deep neural networks", Physical Review Letters, 124, 108301 (2020)
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S. Chitturi, P. Verpoort, A. A. Lee, D. Wales, "Perspective: New Insights From Loss Function Landscapes of Neural Networks", Machine Learning: Science and Technology, 1, 023002 (2020)
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Y. Zhang, Q. Tang, Y. Zhang, J. Wang, U. Stimming, A. A. Lee, “Identifying degradation patterns of Li-ion batteries from impedance spectroscopy using machine learning”, Nature Communications, 11, 1706 (2020)
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V. Spandan, D. Putt, R. Ostilla-Mónico, A. A. Lee, “Fluctuation-induced forces in homogeneous isotropic turbulence”, Science Advances, 6, 14, eaba0461 (2020)
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M. C. Robinson, R. C. Glen, A. A. Lee, “Validating the Validation: Reanalyzing a large-scale comparison of Deep Learning and Machine Learning models for bioactivity prediction”, Journal of Computer-Aided Molecular Design, 34, 717 (2020)
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A. A Lee, Q. Yang, V. Sresht, P. Bolgar, X. Hou, J. Klug-McLeod and C. Butler, “Molecular Transformer unifies reaction prediction and retrosynthesis across pharma chemical space”, Chemical Communications, 55, 12152 (2019)
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P. Schwaller, T. Laino, T. Gaudin, P. Bolgar, C. Bekas, A. A. Lee, “Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction”, ACS Central Science, 5, 1572 (2019)
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Y. Zhang, A. A. Lee, "Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning", Chemical Science, 10, 8154 (2019)
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A. A. Lee, Q. Yang, A. Bassyouni, C. R. Butler, X. Hou, S. Jenkinson, D. A. Price, “Ligand biological activity predicted by cleaning positive and negative chemical correlations”, Proceedings of the National Academy of Sciences, 116, 3373 (2019)
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F. Coupette, A. A. Lee, A. Härtel, "Screening length in ionic liquids", Physical Review Letters, 121, 075501 (2018)
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Y. Zhang, A. M. Saxe, M. S. Advani, A. A. Lee, "Energy-entropy competition and the effectiveness of stochastic gradient descent in machine learning", Molecular Physics, 116, 3124 (2018)
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A. A. Lee, J.-P. Hansen, O. Bernard and B. Rotenberg, "Casimir force in dense confined electrolytes", Molecular Physics, 116, 3147 (2018)
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A. A. Lee*, S. V. Kostinski* and M. P. Brenner, "Controlling Polyelectrolyte Adsorption onto Carbon Nanotubes by Tuning Ion-image Interactions", Journal of Physical Chemistry B, 122, 1545 (2018)
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A. A. Lee, M. P. Brenner and L. J. Colwell, "Optimal design of experiments by combining coarse and fine measurements", Physical Review Letters, 119, 208101 (2017)
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A. A. Lee, D. Vella, J. S. Wettlaufer, "Fluctuation Spectra and Force Generation in Non-equilibrium Systems", Proceedings of the National Academy of Sciences, 114, 9255 (2017)
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A. A. Lee, C. S. Perez-Martinez, A. M. Smith and S. Perkin, "Scaling Analysis of the Screening Length in Concentrated Electrolytes", Physical Review Letters, 119, 26002 (2017)
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H. Tanaka, A. A. Lee and M. P. Brenner, "Hot particles attract in a cold bath", Physical Review Fluids, 2, 43103 (2017)
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A. M. Smith, A. A. Lee and S. Perkin, "Switching the structural force in ionic liquid-solvent mixtures by varying composition", Physical Review Letters, 118, 96002 (2017)
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A. A. Lee, C. S. Perez-Martinez, A. M. Smith, S. Perkin, "Underscreening in concentrated electrolytes", Faraday Discussions, 199, 239 (2017)
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R. Ostilla-Monico, A. A. Lee, "Controlling turbulent drag across electrolytes using electric fields", Faraday Discussions, 199, 159 (2017)
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M. A. Gebbie, A. M. Smith, H. A. Dobbs, A. A. Lee, G. Warr, X. Banquy, M. Valtiner, M. W. Rutland, J. N. Israelachvili, S. Perkin and R. Atkin, "Long range electrostatic forces in ionic liquids", Chemical Communications, 53, 1214 (2017)
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A. A. Lee, M. P. Brenner and L. J. Colwell, "Predicting Protein-Ligand Affinity with a Random Matrix Framework", Proceedings of the National Academy of Sciences, 113, 13564 (2016)
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A. A. Lee, "Microscopic Mechanism of Thermomolecular Orientation and Polarization", Soft Matter, 12, 8661 (2016)
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A. A. Lee and S. Perkin, "Ion−Image Interactions and Phase Transition at Electrolyte−Metal Interfaces", Journal of Physical Chemistry Letters, 7, 2753 (2016)
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A. A. Lee, D. Vella, A. Goriely and S. Kondrat, "Capacitance-Power-Hysteresis Trillemma in Nanoporous Supercapacitors", Physical Review X, 6, 21034 (2016)
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A. M. Smith, A. A. Lee and S. Perkin, "The Electrostatic Screening Length in Concentrated Electrolytes Increases with Concentration", Journal of Physical Chemistry Letters, 7, 2157 (2016)
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A. A. Lee, D. Vella and A. Goriely, "Quantum Capacitance Modifies Interionic Interactions in Semiconducting Nanopores", Europhysics Letters, 113, 38005 (2016)
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A. A. Lee, A. Muench, E. Suli, “Sharp Interface Limits of the Cahn-Hilliard Equation with Degenerate Mobility”, SIAM Journal of Applied Mathematics, 76, 433 (2016)
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A. A. Lee, M. Senior, M. I. Wallace, T. E. Woolley and I. M Griffiths, "Dissecting the Self-Assembly Kinetics of Multimeric Pore-forming Toxins", Journal of the Royal Society Interface, 13, 20150762 (2016)
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A. A. Lee, C. Le Gouellec and D. Vella, “The Role of Extensibility in the Birth of a Ruck in a Rug”, Extreme Mechanics Letters, 5, 81 (2015)
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A. A. Lee, S. Kondrat, D. Vella and A. Goriely, "Dynamics of Ion Transport in Ionic Liquids", Physical Review Letters, 115, 106101 (2015)
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A. A. Lee, A. Muench and E. Suli, “Degenerate Mobilities in Phase Field Models are Insufficient to Capture Surface Diffusion”, Applied Physics Letters, 107, 81603 (2015)
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A. A. Lee, D. Vella, S. Perkin and A. Goriely, "Are Room Temperature Ionic Liquids Dilute Electrolytes", Journal of Physical Chemistry Letters, 6, 159 (2014)
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A. A. Lee, D. Vella, S. Perkin and A. Goriely, "Unravelling Nanoconfined Films of Ionic Liquids", Journal of Chemical Physics, 141, 94904 (2014)
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A. A. Lee, S. Kondrat and A. A. Kornyshev, “Single-file Charge Storage in Conducting Nanopores”, Physical Review Letters, 113, 48701 (2014)
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A. A. Lee, S. Kondrat, G. Oshanin and A. A. Kornyshev, “Charging Dynamics of Supercapacitors with Narrow Cylindrical Nanopores”, Nanotechnology, 25, 315401 (2014)
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A. A. Lee, J. C. S. Lau, T. Biskup, D. R. Kattnig and P. J. Hore, "Alternative radical pairs for cryptochrome-based magnetoreception", Journal of the Royal Society Interface, 11, 20131063 (2014)
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A. A. Lee, R. H. Colby and A. A. Kornyshev, “Statics and dynamics of electroactuation with single-charge-carrier ionomers.”, Journal of Physics: Condensed Matter, 25, 082203 (2013)
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A. A. Lee, R. H. Colby and A. A. Kornyshev, “Electroactuation with Single Charge Carrier Ionomers: The Roles of Electrostatic Pressure and Steric Strain”, Soft Matter, 9, 3767 (2013)
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C. C. Rochester, A. A. Lee, G. Pruessner and A. A. Kornyshev, " Interionic interactions in conducting nanoconfinement", ChemPhysChem, 14, 4121 (2013)