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  Discovering new chemistry with an autonomous robotic platform driven by a reactivity-seeking neural network

Caramelli, D., Granda, J. M., Mehr, S. H. M., Cambié, D., Henson, A. B., & Cronin, L. (2021). Discovering new chemistry with an autonomous robotic platform driven by a reactivity-seeking neural network. ACS Central Science, 7(11), 1821-1830. doi:10.1021/acscentsci.1c00435.

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 Creators:
Caramelli, Dario, Author
Granda, Jarosław M., Author
Mehr, S. Hessam M., Author
Cambié, Dario1, Author              
Henson, Alon B., Author
Cronin, Leroy, Author
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1External Organizations, ou_persistent22              

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 Abstract: We present a robotic chemical discovery system capable of navigating a chemical space based on a learned general association between molecular structures and reactivity, while incorporating a neural network model that can process data from online analytics and assess reactivity without knowing the identity of the reagents. Working in conjunction with this learned knowledge, our robotic platform is able to autonomously explore a large number of potential reactions and assess the reactivity of mixtures, including unknown chemical spaces, regardless of the identity of the starting materials. Through the system, we identified a range of chemical reactions and products, some of which were well-known, some new but predictable from known pathways, and some unpredictable reactions that yielded new molecules. The validation of the system was done within a budget of 15 inputs combined in 1018 reactions, further analysis of which allowed us to discover not only a new photochemical reaction but also a new reactivity mode for a well-known reagent (p-toluenesulfonylmethyl isocyanide, TosMIC). This involved the reaction of 6 equiv of TosMIC in a “multistep, single-substrate” cascade reaction yielding a trimeric product in high yield (47% unoptimized) with the formation of five new C–C bonds involving sp–sp2 and sp–sp3 carbon centers. An analysis reveals that this transformation is intrinsically unpredictable, demonstrating the possibility of a reactivity-first robotic discovery of unknown reaction methodologies without requiring human input.

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Language(s): eng - English
 Dates: 2021-11-112021
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1021/acscentsci.1c00435
BibTex Citekey: doi:10.1021/acscentsci.1c00435
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Title: ACS Central Science
  Other : ACS Cent. Sci.
Source Genre: Journal
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Publ. Info: Washington : American Chemical Society
Pages: - Volume / Issue: 7 (11) Sequence Number: - Start / End Page: 1821 - 1830 Identifier: Other: 2374-7951