Rethinking Reaction Discovery: From Serendipity to Data-Driven Chemistry

The discovery of novel chemical reactions attracts chemists both in academia and industry. Discovery can arise from either targeted design or unforeseen accident. However, in most cases an impulse towards the detailed investigation of the particular field is detection of an unexpected product in the chemical reaction. Herein, we report the possibility of searching for new chemical reactions by analyzing reaction mixtures using an artificial intelligence platform – OdanChem. This approach has high potential to accelerate the discovery of new reactions, and it shows advanced capabilities for (semi-)autonomous data analysis. Our results indicate that new reactions can be found even with simple chemical compounds, demonstrating the versatility and efficiency of this approach.