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6 results in Keywords: Bayesian optimisation

Theoretical and Computational Chemistry

Highly Parallel Optimisation of Nickel-Catalysed Suzuki Reactions through Automation and Machine Intelligence

Joshua W. Sin, Siu Lun Chau, Ryan P. Burwood, Kurt Püntener, Raphael Bigler, Philippe Schwaller

Version 1 posted 01 October 2024

1,150

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Chemical Engineering and Industrial Chemistry

Multi-objective Bayesian optimisation using q-Noisy Expected Hypervolume Improvement (qNEHVI) for Schotten-Baumann reaction

Jiyizhe Zhang, Naoto Sugisawa, Kobi Felton, Shinichiro Fuse, Alexei Lapkin

Version 1 posted 26 September 2023

467

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1

Citations

Towards a greener electrosynthesis: pairing machine learning and 3D printing for rapid optimisation of anodic trifluoromethylation

Nipun Kumar Gupta, Yilin Guo, Soon Yee Chang, Jing Lin, Zi Hui Jonathan Khoo, Riko I Made, Zi En Ooi, Carina Yi Jing Lim, Chow Hern Lee, M Sivapaalan, Yee-Fun Lim, Edwin Khoo, Lu Wen Feng, Yanwei Lum, Albertus Denny Handoko

Version 1 posted 09 October 2023

239

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Biological and Medicinal Chemistry

Bayesian Illumination: Inference and Quality-Diversity Accelerate Generative Molecular Models

Jonas Verhellen

Version 2 posted 03 October 2024

402

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Organic Chemistry

Machine learning-driven optimisation of continuous flow photoredox amine synthesis

Perman Jorayev, Sebastian Soritz, Simon Sung, Mohammed Jeraal, Danilo Russo, Alexandre Barthelme, Frederic Toussaint, Matthew Gaunt, Alexei Lapkin

Version 1 posted 17 December 2024

179

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Biological and Medicinal Chemistry

Efficient discovery of new medicine formulations using a semi-self-driven robotic formulator

Helena Ros, Michael Cook, David Shorthouse

Version 1 posted 20 December 2024

90

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