Evolutionary algorithm generates tailored “Molecular Fingerprints”

“A team led by Prof Frank Glorius from the Institute of Organic Chemistry at the University of Münster has developed an evolutionary algorithm that searches for optimal molecular representations based on the principles of evolution, using mechanisms such as reproduction, mutation and selection. It identifies the molecular structures that are particularly relevant to the respective question and uses them to encode molecules for various machine-learning models. Depending on the model and the given question, customised “molecular fingerprints” are created, which the chemists used in their study to predict chemical reactions with surprising accuracy.”  MORE

 Image Credit:  ChemEurope.com