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5 results in Keywords: industry

Organic Chemistry

Analysis of the change in molecular complexity of reaction products in process development activities at AstraZeneca over time.

George Karageorgis, James Douglas, Gareth Howell

Version 1 posted 17 May 2024

234

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1

Citations

Theoretical and Computational Chemistry

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

David Buterez, Jon Paul Janet, Steven Kiddle, Dino Oglic, Pietro Liò

Version 3 posted 19 January 2024

1,804

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Chemical Engineering and Industrial Chemistry

Formation of Pharmaceutical Salts and Cocrystals via Vapour-Assisted Tumbling (VAT) – A Solvent Efficient Process with Potential Industrial Applications

Alexander J. Stirk, Fabio E. S. Souza, Jenny Gerster, Fatemeh M. Mir, Avedis Karadeolian, Allan W. Rey

Version 2 posted 16 September 2021

599

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Theoretical and Computational Chemistry

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

David Buterez, Jon Paul Janet, Steven J. Kiddle, Pietro Liò

Version 1 posted 14 November 2022

565

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Theoretical and Computational Chemistry

Growing pains: Reacting to negative impacts of deep learning on machine learning for chemistry

Version 1 posted 23 November 2022

442

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2

Citations