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May 11, 2024

Evolutionary algorithm generates tailored ‘molecular fingerprints’

Posted by in categories: chemistry, information science, robotics/AI

A team led by Prof Frank Glorius from the Institute of Organic Chemistry at the University of Münster has developed an evolutionary algorithm that identifies the structures in a molecule that are particularly relevant for a respective question and uses them to encode the properties of the molecules for various machine-learning models.

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