Chemists harness artificial intelligence to predict the future (of chemical reactions)

Eurekalert  February 15, 2018
To manufacture medicines, chemists must find the right combinations of chemicals to make the necessary chemical structures. A team of researchers in the US (Princeton University, industry partner) has developed a software to accurately predict reaction yields while varying up to four reaction components. Reaction yields can be accurately predicted using the results of ‘only’ hundreds of reactions (instead of thousands). The code extracts descriptors for each chemical used in the model calculating quantitative descriptors for each chemical, to use as inputs for the model. The software can work for any reaction, any substrate. The idea was to let someone apply this tool and hopefully build on it with other reactions… read more. TECHNICAL ARTICLE