Olexandr Isayev

7. August 2023

Klaus Tschira Guest Professor, May – June 2023

Sitting on the terrace and glancing at the young researchers at the adjacent table who are in the middle of a scientific debate, Olexandr Isayev smiles: “People here at HITS are the same kind as me – I grew up as the nerdy kid who disassembled things to find out how they work.” The Ukrainian-born U.S. citizen, a chemist and associate professor at Carnegie Mellon University, enjoys the summery atmosphere. “I started my tenure only three years ago, so this is my first sabbatical, and I am super delighted to be here for two months.” This is, however, not his first visit to HITS: A specialist for machine learning in chemistry, Isayev was an invited speaker at the EuroQSAR meeting in Heidelberg 2022 hosted by Rebecca Wade. During that time he also came up to HITS to give a seminar talk. He returned to the institute at the beginning of May, as one of two Klaus Tschira Guest Professors in 2023.

Since 2022, the Klaus Tschira Guest Professorship Program aims to enhance international exchange and scientific collaboration at HITS. Internationally renowned scientists are invited for sabbaticals or extended research stays. They collaborate with scientists at HITS, develop joint research projects, and engage with the wider scientific community at the institute and in the Heidelberg region.

“I have used the time to break the standard routines of my daily scientific work and think about the next steps”, Olexandr Isayev says. “The chemistry labs today are still like they were 100 years ago, but the lab of the future will contain more algorithms and digitization.” With the groups of Ganna “Anya” Gryn’ova (CCC) and Frauke Gräter (MBM), he has explored new collaborations. “My lab has the machine learning methods, they have the applications”, he states. “So we look at the reactions of radicals in collagen, and check the library of chemical compounds they have developed to find compounds with better properties.”
Isayev also participated as an invited speaker in the SIMPLAIX workshop in early May, held a HITS colloquium talk in June and a lecture at Heidelberg University. He also took his time to discuss AI and ethics with current HITS Journalist in Residence Anil Ananthaswamy.

And he has also enjoyed the environment. “This area is the best part of the country: the mountains, the Rhine valley, the wine, local cuisine and little markets”, he says. “This is hard to get in the U.S.”  Resuming his stay, Olexandr Isayev says: “You deliver the vision of your founder Klaus Tschira, making it a reality.” And, with another glance at the young researchers next to him, he adds: “It’s been an amazing time for me as a scientist, and it’s a great culture here, like a big family. I almost feel like being a part of this family.”

(From the HITS Newsletter “The Charts”, issue 3-2023)

About HITS

HITS, the Heidelberg Institute for Theoretical Studies, was established in 2010 by physicist and SAP co-founder Klaus Tschira (1940-2015) and the Klaus Tschira Foundation as a private, non-profit research institute. HITS conducts basic research in the natural, mathematical, and computer sciences. Major research directions include complex simulations across scales, making sense of data, and enabling science via computational research. Application areas range from molecular biology to astrophysics. An essential characteristic of the Institute is interdisciplinarity, implemented in numerous cross-group and cross-disciplinary projects. The base funding of HITS is provided by the Klaus Tschira Foundation.

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