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Theoretical and Computational Chemistry

Working Paper

Bayesian optimisation for additive screening and yield improvements in chemical reactions – beyond one-hot encoding

Bojana Ranković, Ryan-Rhys Griffiths, Henry B. Moss, Philippe Schwaller

Version 3 posted 15 June 2023

1,550

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1

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Chemical Engineering and Industrial Chemistry

Working Paper

Optimization of heterogeneous continuous flow hydrogenation using FTIR inline analysis: a comparative study of multi-objective Bayesian optimization and kinetic modeling

Kejie Chai, Weida Xia, Runqiu Shen, Guihua Luo, Yingying Cheng, Weike Su, An Su

Version 1 posted 12 March 2024

132

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Chemical Engineering and Industrial Chemistry

Review

Machine Learning-Guided Strategies for Reaction Condition Design and Optimization

Lung-Yi Chen, Yi-Pei Li

Version 2 posted 04 September 2024

711

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Theoretical and Computational Chemistry

Working Paper

CIME4R: Exploring iterative, AI-guided chemical reaction optimization campaigns in their parameter space

Christina Humer, Rachel Nicholls, Henry Heberle, Moritz Heckmann, Michael Pühringer, Thomas Wolf, Maximilian Lübbesmeyer, Julian Heinrich, Julius Hillenbrand, Giulio Volpin, Marc Streit

Version 1 posted 22 December 2023

271

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Organic Chemistry

Working Paper

Aliphatic Ketone Claisen Rearrangement: Troubleshooting the Transetherification Step by Identifying a Stable Acid Catalyst

Veera Bruce, Kaveh Farshadfar, Aino Rolig, Kari Laasonen, Petri Pihko

Version 1 posted 26 April 2024

298

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Theoretical and Computational Chemistry

Working Paper

Cost-Informed Bayesian Reaction Optimization

Alexandre Schoepfer, Jan Weinreich, Ruben Laplaza, Jerome Waser, Clemence Corminboeuf

Version 1 posted 22 April 2024

521

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Catalysis

Working Paper

Equipping data-driven experiment planning for Self-driving Laboratories with semantic memory: case studies of transfer learning in chemical reaction optimization

Riley Hickman, Jurgis Ruža, Loïc Roch, Hermann Tribukait, Alberto García-Durán

Version 1 posted 10 May 2022

955

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3

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Organic Chemistry

Working Paper

The Effect of Chemical Representation on Active Machine Learning Towards Closed-Loop Optimization

Alexander Pomberger, Antonio Pedrina McCarthy, Ahmad Khan, Simon Sung, Connor Taylor, Matthew Gaunt, Lucy Colwell, David Walz, Alexei Lapkin

Version 2 posted 17 January 2022

713

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1

Citations

Catalysis

Working Paper

Quantitative benchtop 19F NMR spectroscopy: a robust and economical tool for rapid reaction optimization

Gregor Heinrich, Mykhailo Kondratiuk, Lukas J. Gooßen, Mario P. Wiesenfeldt

Version 1 posted 12 April 2023

1,029

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Catalysis

Working Paper

A Multi-Objective Active Learning Platform and Web App for Reaction Optimization

Jose Garrido Torres, Sii Hong Lau, Pranay Anchuri, Jason Stevens, Jose Tabora, Jun Li, Alina Borovika, Ryan Adams, Abigail Doyle

Version 1 posted 17 August 2022

2,918

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12 results in Reaction Optimization in Keywords: Reaction Optimization

Bayesian optimisation for additive screening and yield improvements in chemical reactions – beyond one-hot encoding

Optimization of heterogeneous continuous flow hydrogenation using FTIR inline analysis: a comparative study of multi-objective Bayesian optimization and kinetic modeling

Machine Learning-Guided Strategies for Reaction Condition Design and Optimization

CIME4R: Exploring iterative, AI-guided chemical reaction optimization campaigns in their parameter space

Aliphatic Ketone Claisen Rearrangement: Troubleshooting the Transetherification Step by Identifying a Stable Acid Catalyst

Cost-Informed Bayesian Reaction Optimization

Equipping data-driven experiment planning for Self-driving Laboratories with semantic memory: case studies of transfer learning in chemical reaction optimization

The Effect of Chemical Representation on Active Machine Learning Towards Closed-Loop Optimization

Quantitative benchtop 19F NMR spectroscopy: a robust and economical tool for rapid reaction optimization

A Multi-Objective Active Learning Platform and Web App for Reaction Optimization

12 results in Keywords: Reaction Optimization