Featured
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Article |
Bayesian reaction optimization as a tool for chemical synthesis
Bayesian optimization is applied in chemical synthesis towards the optimization of various organic reactions and is found to outperform scientists in both average optimization efficiency and consistency.
- Benjamin J. Shields
- , Jason Stevens
- & Abigail G. Doyle
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Article |
Computational planning of the synthesis of complex natural products
A synthetic route-planning algorithm, augmented with causal relationships that allow it to strategize over multiple steps, can design complex natural-product syntheses that are indistinguishable from those designed by human experts.
- Barbara Mikulak-Klucznik
- , Patrycja Gołębiowska
- & Bartosz A. Grzybowski
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Article |
Automated radial synthesis of organic molecules
An automated synthesis instrument comprising a series of continuous flow modules that are radially arranged around a central switching station can achieve both linear and convergent syntheses.
- Sourav Chatterjee
- , Mara Guidi
- & Kerry Gilmore
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Perspective |
The digitization of organic synthesis
This Perspective discusses the challenges associated with the prediction of chemical synthesis, in particular the reaction conditions required for organic transformations, and the role of machine-learning approaches in the prediction process.
- Ian W. Davies
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Letter |
Controlling an organic synthesis robot with machine learning to search for new reactivity
A robot instructed by a machine learning algorithm and coupled with real-time spectroscopic systems provides fast and accurate reaction outcome predictions and reactivity assessments, leading to the discovery of new reactions.
- Jarosław M. Granda
- , Liva Donina
- & Leroy Cronin
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Article |
Planning chemical syntheses with deep neural networks and symbolic AI
Deep neural networks and Monte Carlo tree search can plan chemical syntheses by training models on a huge database of published reactions; their predicted synthetic routes cannot be distinguished from those a human chemist would design.
- Marwin H. S. Segler
- , Mike Preuss
- & Mark P. Waller
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News |
Sugar synthesis speeds up
Automated synthesizers can make complex carbohydrates on demand.
- Richard Van Noorden
Computer-designed repurposing of chemical wastes into drugs