ArticleAngewandte Chemie (International ed. in English)2025
Revealing Kinetic Features of a Macrocyclization Reaction Using Machine-Learning-Augmented Data.
Article in Angewandte Chemie (International ed. in English), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
What it found
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Who cites it
3 citing papers in PubMed.
- Integrating Kinetics into Synthetic Studies via Adaptable Concentration-Dependent Yield Analysis.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- The Applications of Machine Learning in Micro-Nano Materials Research: From High-Throughput Screening to Intelligent Design.Small (Weinheim an der Bergstrasse, Germany) · 2026Review
- Revealing Kinetic Features of a Macrocyclization Reaction Using Machine-Learning-Augmented Data.Angewandte Chemie (International ed. in English) · 2025Article
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Authors and funding
4 authors.
Funding
Abstract
We developed a method to reveal the kinetic features of macrocyclization using machine-learning-augmented data. Thirty-six experimental yield datasets were expanded to two hundred datasets through machine learning, enabling kinetic analyses of concentration-dependent yields. This augmented data allowed the chemistry underlying the predictive black box to be elucidated, providing quantitative insights such as rate constants and effective molarity through least-squares fitting of differential rate equations. These quantitative measures offered physicochemical explanations for the optimal conditions identified by the machine learning. Additionally, linear relationships between effective molarity and strain energy were found, highlighting key aspects of oligomeric macrocyclization via nickel-mediated coupling.
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Registered trials
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