Scientists feed AI information, and then the system learns to make predictions on its own. Developers emphasized the importance of combining chemistry knowledge with machine learning. The system learns from data on known reactions and then analyzes data on new molecules.
Artificial intelligence predicts what substance will be produced during the reaction. Researchers successfully elucidated the selectivity of reactions for eight molecules. Selectivity is affected by both the spatial structure of the molecule and the arrangement of electrons.
Combining artificial intelligence and chemistry knowledge will allow scientists to develop more efficient reactions. This will accelerate the synthesis of drugs and other substances.
In the future, scientists plan to collaborate with experimental chemists to improve the technologies.
Source: Ferra
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