Beilstein J. Org. Chem.2024,20, 2476–2492, doi:10.3762/bjoc.20.212
efficiency and effectiveness of reaction conditions design, and enable novel discoveries in synthetic chemistry.
Keywords: data preprocessing; reaction conditions prediction; reactiondatamining; reaction optimization; reaction representation; Introduction
Machine learning (ML) techniques have been widely
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Graphical Abstract
Figure 1:
Schematic diagram illustrating the data mining and preprocessing steps for chemical reaction datase...