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Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials|August 4, 2016
An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostaticsEdward O Pyzer-Knapp, Hugh P G Thompson, Graeme M DayScience Advances|August 14, 2021
Accelerating computational discovery of porous solids through improved navigation of energy-structure-function mapsEdward O Pyzer-Knapp, Linjiang Chen, Graeme M Day, et al.Journal of the American Chemical Society|June 11, 2013
In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactionsKim E Jelfs, Edward G B Eden, Jamie L Culshaw, et al.Current Opinion in Structural Biology|May 11, 2024
Advancing biomolecular simulation through exascale HPC, AI and quantum computingEdward O Pyzer-Knapp, Alessandro CurioniPhysical Chemistry Chemical Physics : PCCP|June 2, 2020
Powerful, transferable representations for molecules through intelligent task selection in deep multitask networksClyde Fare, Lukas Turcani, Edward O Pyzer-KnappScientific Data|January 3, 2025
Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solventsNicholas J Williams, Lara Kabalan, Ljiljana Stojanovic, et al.Journal of the American Chemical Society|January 14, 2014
Controlling the crystallization of porous organic cages: molecular analogs of isoreticular frameworks using shape-specific directing solventsTom Hasell, Jamie L Culshaw, Samantha Y Chong, et al.Journal of Chemical Information and Modeling|September 25, 2019
Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force FieldsJames L McDonagh, Ardita Shkurti, David J Bray, et al.Scientific Reports|June 14, 2020
Using human in vitro transcriptome analysis to build trustworthy machine learning models for prediction of animal drug toxicityLaura-Jayne Gardiner, Anna Paola Carrieri, Jenny Wilshaw, et al.Plos One|February 23, 2022
Combining explainable machine learning, demographic and multi-omic data to inform precision medicine strategies for inflammatory bowel diseaseLaura-Jayne Gardiner, Anna Paola Carrieri, Karen Bingham, et al.Pageof 12