In order to accurately predict the chemical and physical properties of molecules, specialists need to know all geometric shapes and structures, i.e. rotamers, the molecules in question can take or form. However, they cannot always be sure whether they have detected all possible variations. Mikhail Medvedev and his team, which consists of experts from ITMO University and N.D. Zelinsky Institute of Organic Chemistry of the Russian Academy of Sciences, developed a series of AI-based methods that can be used to model the structure of molecules and predict the course of chemical reactions with high accuracy. One of the team’s solutions analyzes the results of quantum chemical calculations and indicates missing structures, as well as their locations within molecules, thus ensuring the ensemble is complete.
For his development, the scientist was granted five million rubles, plus an additional one million to build cloud computing infrastructure for his further work.
“Contests like this one highlight relevant fields for both the society and young scientists uncertain of where to go next. For me, this is first and foremost a chance to meet new people and hopefully future colleagues,” comments Mikhail Medvedev.
Mikhail Medvedev. Photo by Dmitry Kostylev / Sberbank
The award recognizes scientists who open up new prospects for the country’s growth and contribute to improving the quality of life of its citizens. In 2025, the organizers received 290 applications, which is an almost threefold increase compared to last year. The prize fund exceeded 100 million rubles.
