Controlling an organic synthesis robot with machine learning to search for new reactivity.

Nature
Jarosław M GrandaLeroy Cronin

Abstract

The discovery of chemical reactions is an inherently unpredictable and time-consuming process1. An attractive alternative is to predict reactivity, although relevant approaches, such as computer-aided reaction design, are still in their infancy2. Reaction prediction based on high-level quantum chemical methods is complex3, even for simple molecules. Although machine learning is powerful for data analysis4,5, its applications in chemistry are still being developed6. Inspired by strategies based on chemists' intuition7, we propose that a reaction system controlled by a machine learning algorithm may be able to explore the space of chemical reactions quickly, especially if trained by an expert8. Here we present an organic synthesis robot that can perform chemical reactions and analysis faster than they can be performed manually, as well as predict the reactivity of possible reagent combinations after conducting a small number of experiments, thus effectively navigating chemical reaction space. By using machine learning for decision making, enabled by binary encoding of the chemical inputs, the reactions can be assessed in real time using nuclear magnetic resonance and infrared spectroscopy. The machine learning system was able to ...Continue Reading

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Citations

Nov 20, 2018·Expert Opinion on Drug Discovery·Yinqiu XuKejiang Lin
Jan 19, 2019·Science·Kevin R CamposEmma R Parmee
Dec 24, 2018·Angewandte Chemie·Eric S IsbrandtStephen G Newman
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Jun 5, 2020·Advanced Materials·Robert W EppsMilad Abolhasani
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Jun 26, 2020·Physical Chemistry Chemical Physics : PCCP·Balaranjan SelvaratnamPere Miró
Jul 17, 2020·Chemical Society Reviews·Felix Strieth-KalthoffFrank Glorius
Sep 16, 2020·Angewandte Chemie·Philipp M Pflüger, Frank Glorius
Apr 3, 2020·Nature·Babak MahjourTim Cernak
Aug 14, 2020·Chemical Communications : Chem Comm·Suyong HanMilad Abolhasani
Apr 30, 2019·Advanced Materials·Daniela S MattesFrank Breitling
Mar 30, 2019·Journal of Cheminformatics·Daniela KalafatovicErnest Giralt
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Nov 24, 2020·Chemical Science·Pascal FriederichDavid Balcells

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Methods Mentioned

BETA
nuclear
infrared spectroscopy
NMR
X-ray
column chromatography

Software Mentioned

ActiveX
Python
Spinsolve
OMNIC
sci
kit
Advion API

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