After decades of rather unsuccessful attempts, computers are finally making impact on the practice of synthetic chemistry. This change is made possible by the combination of increased computing power and, above all, new algorithms to encode and manipulate synthetic knowledge at various levels, from sequences of full reactions to sequences of mechanistic steps. Interestingly, however, these applications are not enabled by the abundance of data and data-greedy machine learning but, in large part, by the imposition of the key elements of “synthetic logic”. My talk will cover these aspects and will also venture into applications of “algorithmic chemistry” beyond academic problems, in industry, and in national security.
Biography:
Prof. Bartosz A. Grzybowski is a Distinguished Professor of Chemistry at the Ulsan National Institute of Science and Technology (UNIST, South Korea) and a Director of the IBS Center for Algorithmic and Robotized Synthesis (CARS) located therein. He is also a Professor at the Institute of Organic Chemistry, Polish Academy of Sciences. Although he has spent a large fraction of his research career on esoteric problems of self-assembly and non-equilibrium systems, he considers his most impactful discoveries to be in the area of computer-driven synthesis (e.g., the Chematica/Synthia and Allchemy programs). The chemical algorithms and robotics systems Grzybowski develops find applications in both academic and industrial settings, and have ramifications for the issues of global chemical production, circular economy, and national security. Grzybowski is an author of 300+ articles (H = 91), and over the years received numerous accolades of which the 2016 Feynman Prize and the 2022 Foundation for Polish Science Prize are closest to his heart.
Relevant references
1. B. Mikulak-Klucznik et al. Computational planning of the synthesis of complex natural products. Nature 588, 83-88 (2020)
2. A. Wołos et al. Synthetic connectivity, emergence, and self-regeneration in the network of prebiotic chemistry. Science 369 , eaaw1955 (2020)
3. A. Wołos et al. Computer-designed repurposing of chemical wastes into drugs. Nature 604, 668-676 (2022).
4. T. Klucznik et al. Computational prediction of complex cationic rearrangement outcomes. Nature 625, 508-515 (2024).
Address
Department of Chemistry & IBS Center for Algorithmic and Robotized Synthesis
Advanced Materials Research Bldg. (#103), Rm.313
Ulsan National Institute of Science and Technology
50 UNIST-gill, Ulju-gun, Ulsan 44919
Republic of Korea (South Korea)
Group page: http://grzybowski-group.net
E-mail: nanogrzybowski@gmail.edu
Cory 373