Bayesian Self‐Optimization for Telescoped Continuous Flow Synthesis
Clayton, Adam D., Pyzer‐Knapp, Edward O., Purdie, Mark, Jones, Martin F., Barthelme, Alexandre, Pavey, John, Kapur, Nikil, Chamberlain, Thomas W., Blacker, A. John, Bourne, Richard A.
Published in Angewandte Chemie International Edition (16.01.2023)
Published in Angewandte Chemie International Edition (16.01.2023)
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Journal Article
A multi-fidelity machine learning approach to high throughput materials screening
Fare, Clyde, Fenner, Peter, Benatan, Matthew, Varsi, Alessandro, Pyzer-Knapp, Edward O.
Published in npj computational materials (19.12.2022)
Published in npj computational materials (19.12.2022)
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Journal Article
Welcome to the first issue of Applied AI Letters
Pyzer‐Knapp, Edward O., Cuff, James, Patterson, Jack, Isayev, Olexandr, Maskell, Simon
Published in Applied AI letters (01.10.2020)
Published in Applied AI letters (01.10.2020)
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Journal Article
Accelerating materials discovery using artificial intelligence, high performance computing and robotics
Pyzer-Knapp, Edward O., Pitera, Jed W., Staar, Peter W. J., Takeda, Seiji, Laino, Teodoro, Sanders, Daniel P., Sexton, James, Smith, John R., Curioni, Alessandro
Published in npj computational materials (26.04.2022)
Published in npj computational materials (26.04.2022)
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Journal Article
Combining explainable machine learning, demographic and multi-omic data to inform precision medicine strategies for inflammatory bowel disease
Gardiner, Laura-Jayne, Carrieri, Anna Paola, Bingham, Karen, Macluskie, Graeme, Bunton, David, McNeil, Marian, Pyzer-Knapp, Edward O
Published in PloS one (23.02.2022)
Published in PloS one (23.02.2022)
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Journal Article
Explainable AI reveals changes in skin microbiome composition linked to phenotypic differences
Carrieri, Anna Paola, Haiminen, Niina, Maudsley-Barton, Sean, Gardiner, Laura-Jayne, Murphy, Barry, Mayes, Andrew E., Paterson, Sarah, Grimshaw, Sally, Winn, Martyn, Shand, Cameron, Hadjidoukas, Panagiotis, Rowe, Will P. M., Hawkins, Stacy, MacGuire-Flanagan, Ashley, Tazzioli, Jane, Kenny, John G., Parida, Laxmi, Hoptroff, Michael, Pyzer-Knapp, Edward O.
Published in Scientific reports (25.02.2021)
Published in Scientific reports (25.02.2021)
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Journal Article
Controlling the Crystallization of Porous Organic Cages: Molecular Analogs of Isoreticular Frameworks Using Shape-Specific Directing Solvents
Hasell, Tom, Culshaw, Jamie L, Chong, Samantha Y, Schmidtmann, Marc, Little, Marc A, Jelfs, Kim E, Pyzer-Knapp, Edward O, Shepherd, Hilary, Adams, Dave J, Day, Graeme M, Cooper, Andrew I
Published in Journal of the American Chemical Society (29.01.2014)
Published in Journal of the American Chemical Society (29.01.2014)
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Journal Article
The Harvard organic photovoltaic dataset
Lopez, Steven A., Pyzer-Knapp, Edward O., Simm, Gregor N., Lutzow, Trevor, Li, Kewei, Seress, Laszlo R., Hachmann, Johannes, Aspuru-Guzik, Alán
Published in Scientific data (27.09.2016)
Published in Scientific data (27.09.2016)
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Journal Article
Explainable Gaussian processes: a loss landscape perspective
Niroomand, Maximilian P, Dicks, Luke, Pyzer-Knapp, Edward O, Wales, David J
Published in Machine learning: science and technology (01.09.2024)
Published in Machine learning: science and technology (01.09.2024)
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Journal Article
DGCNN approach links metagenome-derived taxon and functional information providing insight into global soil organic carbon
Gardiner, Laura-Jayne, Marshall, Matthew, Reusch, Katharina, Dearden, Chris, Birmingham, Mark, Carrieri, Anna Paola, Pyzer-Knapp, Edward O., Krishna, Ritesh, Neal, Andrew L.
Published in NPJ biofilms and microbiomes (26.10.2024)
Published in NPJ biofilms and microbiomes (26.10.2024)
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Journal Article
Advancing biomolecular simulation through exascale HPC, AI and quantum computing
Pyzer-Knapp, Edward O., Curioni, Alessandro
Published in Current opinion in structural biology (01.08.2024)
Published in Current opinion in structural biology (01.08.2024)
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Journal Article
Streaming histogram sketching for rapid microbiome analytics
Rowe, Will Pm, Carrieri, Anna Paola, Alcon-Giner, Cristina, Caim, Shabhonam, Shaw, Alex, Sim, Kathleen, Kroll, J Simon, Hall, Lindsay J, Pyzer-Knapp, Edward O, Winn, Martyn D
Published in Microbiome (16.03.2019)
Published in Microbiome (16.03.2019)
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Journal Article
Sequential closed-loop Bayesian optimization as a guide for organic molecular metallophotocatalyst formulation discovery
Li, Xiaobo, Che, Yu, Chen, Linjiang, Liu, Tao, Wang, Kewei, Liu, Lunjie, Yang, Haofan, Pyzer-Knapp, Edward O., Cooper, Andrew I.
Published in Nature chemistry (01.08.2024)
Published in Nature chemistry (01.08.2024)
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Journal Article