PREDICTING CHEMICAL REACTIONS USING MACHINE LEARNING

WIPO Patent Application WO/2020/007962

A3

The present invention provides a method to generate a predictive model for a reaction set, which reaction set is the sum of the reaction outcomes for a plurality of chemical inputs. Also provided is a system for generating a predictive model for a reaction set, which system may be used in the method. The system comprises a synthesiser for conducting reactions, which synthesiser is an automated synthesiser, an analytical unit for monitoring reactions performed by the synthesiser, and a control unit suitably programmed with a machine learning algorithm, for analysing analytical data from the analytical unit, and for controlling the synthesiser.

CRONIN LEROY (GB)

PCT/EP2019/067948

March 19, 2020

July 04, 2019

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UNIV GLASGOW COURT (GB)

G16C20/10; G16C20/70

WO2003044219A1

2003-05-30

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US20170121852A1	2017-05-04
US20080177478A1	2008-07-24

COLEY C. W. ET AL: "Machine Learning in Computer-Aided Synthesis Planning", ACCOUNTS OF CHEMICAL RESEARCH, vol. 51, no. 5, 1 May 2018 (2018-05-01), US, pages 1281 - 1289, XP055660945, ISSN: 0001-4842, DOI: 10.1021/acs.accounts.8b00087
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MEWBURN ELLIS LLP (GB)

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