Adaptive mixed variable Bayesian self-optimisation of catalytic reactions

Literature Information

Publication Date 2023-10-17
DOI 10.1039/D3RE00476G
Impact Factor 4.239
Authors

Naser Aldulaijan, Joe A. Marsden, Jamie A. Manson, Adam D. Clayton


View Original

Abstract

Catalytic reactions play a central role in many industrial processes, owing to their ability to enhance efficiency and sustainability. However, complex interactions between the categorical and continuous variables leads to non-smooth response surfaces, which traditional optimisation methods struggle to navigate. Herein, we report the development and benchmarking of a new adaptive latent Bayesian optimiser (ALaBO) algorithm for mixed variable chemical reactions. ALaBO was found to outperform other open-source Bayesian optimisation toolboxes, when applied to a series of test problems based on simulated kinetic data of catalytic reactions. Furthermore, through integration of ALaBO with a continuous flow reactor, we achieved the rapid self-optimisation of an exemplar Suzuki–Miyaura cross-coupling reaction involving six distinct ligands, identifying a 93% yield within a budget of just 25 experiments.

Related Literature

Hollow double-layered polymer nanoparticles with S-nitrosothiols for tumor targeted therapy

Tuanwei Liu, Jingjing Hu, Xiaoye Ma, Bing Kong, Jilan Wang, Zhide Zhang, Dian-Shun Guo, Xinlin Yang

2017-08-17 Paper

DOI: 10.1039/C7TB01715D

Back cover

Cover

DOI: 10.1039/C4AN90035A

Hollow Cu–TiO2/C nanospheres derived from a Ti precursor encapsulated MOF coating for efficient photocatalytic hydrogen evolution

Zhi-Gang Gu, Salma Mirza, Shu-Hua Zhang, Jian Zhang

2018-03-14 Paper

DOI: 10.1039/C8TA01034J

D–A–π–A featured sensitizers containing an auxiliary acceptor of benzoxadiazole: molecular engineering and co-sensitization

Haibo Zhu, Yongzhen Wu, Jingchuan Liu, Weiwei Zhang, Wenjun Wu, Wei-Hong Zhu

2015-04-15 Paper

DOI: 10.1039/C5TA01371B

A novel microfluidic system for the sensitive and cost-effective detection of okadaic acid in mussels

Ana Castanheira, Marília Barreiros dos Santos, Laura Rodriguez-Lorenzo, Raquel Queirós, Begoña Espiña

2021-02-09 Paper

DOI: 10.1039/D0AN02092C

Selective dual detection of Hg2+ and TATP based on amphiphilic conjugated polythiophene-quantum dot hybrid materials

Salah M. Tawfik, Ali A. Abd-Elaal, Yong-Ill Lee

2021-03-02 Paper

DOI: 10.1039/D1AN00166C

Laminin-511 and recombinant vitronectin supplementation enables human pluripotent stem cell culture and differentiation on conventional tissue culture polystyrene surfaces in xeno-free conditions

Ya-Chu Liu, Lee-Kiat Ban, Hsin-Ting Lee, Yu-Tang Chang, Yun-Ting Lin, Her-Young Su, Shih-Tien Hsu

2021-09-24 Paper

DOI: 10.1039/D1TB01878G

DNA nanolantern-based split aptamer probes for in situ ATP imaging in living cells and lighting up mitochondria‡

Ya-Xin Wang, Dong-Xia Wang, Jia-Yi Ma, Jing Wang, Yi-Chen Du, De-Ming Kong

2021-03-02 Paper

DOI: 10.1039/D1AN00275A

You might also like

Compound Q&A

What is the market or research trend for N-(4-Methoxybenzyl)-2-pyridinamine (CAS: 52818-63-0)?

N-(4-Methoxybenzyl)-2-pyridinamine (CAS: 52818-63-0) is increasingly being used ...

52818-63-0N-(4-Methoxybenzyl)-...
Compound Q&A

What precautions should be taken when handling Ethyl 4-(2-chlorophenyl)-1,3-thiazole-2-carboxylate (CAS: 1050507-06-6)?

When handling Ethyl 4-(2-chlorophenyl)-1,3-thiazole-2-carboxylate, appropriate p...

1050507-06-6Ethyl 4-(2-chlorophe...
Compound Q&A

What regulatory guidelines apply to diethyldiselane (CAS: 628-39-7)?

Diethyldiselane (CAS: 628-39-7) is classified under the Globally Harmonized Syst...

628-39-7Diethyldiselane
Compound Q&A

What is the market or research trend for oxocopper (CAS: 12053-18-8)?

The market for oxocopper (CAS: 12053-18-8) is primarily driven by its use in cat...

12053-18-8oxocopper; oxo-(oxoc...
Compound Q&A

What is the market or research trend for 5-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-azaspiro[2.4]heptane-7-carboxylic acid?

The market for 5-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-azaspiro[2.4]heptane-7-c...

1268519-54-55-{[(2-Methyl-2-prop...
Compound Q&A

What is 2-(1-Pyrrolidinyl)-4-pyridinamine (CAS: 35981-63-6)?

2-(1-Pyrrolidinyl)-4-pyridinamine is a chemical compound with the CAS number 359...

35981-63-62-(1-Pyrrolidinyl)-4...
Compound Q&A

What are the physical and chemical properties of 2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octane (CAS: 91556-75-1)?

2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octane (CAS: 91556-75-1) is a crystalline sol...

91556-75-12-(3-Pyridinyl)-1-az...
Compound Q&A

How is (S)-Alpha-allyl-proline hydrochloride (CAS: 129704-91-2) typically synthesized?

(S)-Alpha-allyl-proline hydrochloride is usually synthesized via a Wittig reacti...

129704-91-2(S)-Alpha-allyl-prol...
Compound Q&A

What is 3-Methyl-1,2-oxazole-5-carboxylic acid (CAS: 4857-42-5)?

3-Methyl-1,2-oxazole-5-carboxylic acid (CAS: 4857-42-5) is an organic compound w...

4857-42-53-Methyl-1,2-oxazole...
Compound Q&A

How is Lys-SMCC-DM1 (CAS: 1281816-04-3) typically synthesized?

Lys-SMCC-DM1 is synthesized via a multi-step process involving the coupling of S...

1281816-04-3Lys-SMCC-DM1

Source Journal

Reaction Chemistry & Engineering

Reaction Chemistry & Engineering
CiteScore: 0
Self-citation Rate: 8.8%
Articles per Year: 284

Reaction Chemistry & Engineering is an interdisciplinary journal reporting cutting-edge research focused on enhancing the understanding and efficiency of reactions. Reaction engineering leverages the interface where fundamental molecular chemistry meets chemical engineering and technology. Challenges in chemistry can be overcome by the application of new technologies, while engineers may find improved solutions for process development from the latest developments in reaction chemistry. Reaction Chemistry & Engineering is a unique forum for researchers whose interests span the broad areas of chemical engineering and chemical sciences to come together in solving problems of importance to wider society. All papers should be written to be approachable by readers across the engineering and chemical sciences. Papers that consider multiple scales, from the laboratory up to and including plant scale, are particularly encouraged.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.