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We invite you to read the new article of Prof. Bartosz Grzybowski and Prof. Jacek Młynarski:
T. Klucznik, L.-D. Syntrivanis, S. Baś, B. Mikulak-Klucznik, M. Moskal, S. Szymkuć, J. Młynarski, L. Gadina, W. Beker, M. D. Burke, K. Tiefenbacher, B. A. Grzybowski, „Computational prediction of complex cationic rearrangement outcomes”, Nature
Reporting in Nature, researchers from Allchemy, Inc. and IOC PAS groups of Prof. Bartosz Grzybowski and Prof. Jacek Młynarski, describe multiscale, network-based models to predict the outcomes of very complex carbocationic rearrangements that are amongst the most complex and counterintuitive organic transformations, challenging even by expert synthetic chemists. These theoretical predictions are accompanied by numerous experimental validations carried out at IOC PAS, UJ, ETH/Based (Prof. Konrad Tiefenbacher) and UIUC (Prof. Marin Burke). The paper is a landmark in extending AI methods from the study of known reactions to the prediction of mechanistically new transformations.
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