ArticleJournal of the American Chemical Society2024
Utopia Point Bayesian Optimization Finds Condition-Dependent Selectivity for
Article in Journal of the American Chemical Society, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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Who cites it
6 citing papers in PubMed.
- Copper-catalysed site-selective arylation of pyrazoles.Nature chemistry · 2026Article
- Shape-Conserving Atom Replacements.Chemical reviews · 2026Review
- SwitchingInternational journal of molecular sciences · 2025Article
- Considerations in Pursuing Reaction Scope Generality.Angewandte Chemie (International ed. in English) · 2025Review
- Highly parallel optimisation of chemical reactions through automation and machine intelligence.Nature communications · 2025Article
- Article
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
Utopia Point Bayesian Optimization (UPBO) was used to identify reaction conditions that are highly selective for the formation of N1 and N2-methyl-3-aryl pyrazole constitutional isomers. UPBO was used to explore a wide chemical space and identify basic reaction conditions for a typically acid-catalyzed Knorr pyrazole condensation. These studies revealed that selectivity in the reaction stems from a condition-dependent equilibrium of intermediates prior to dehydration. For the N2-methyl isomer reaction pathway, a hemiaminal intermediate was found to form reversibly under the reaction conditions, enabling a highly selective synthesis of the N2 isomer upon dehydrative workup. UPBO was able to successfully optimize conversion and selectivity simultaneously with search spaces of >1 million potential variable combinations without the need for high-performance computational resources.
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Registered trials
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