Center for Algorithmic and Robotized Synthesis

Delocalized, asynchronous, closed-loop discovery of organic laser emitters

Felix Strieth-Kalthoff, Han Hao, Vandana Rathore,..., Bartosz A. Grzybowski, Leroy Cronin, Jason E. Hein, Martin D. Burke, Alan Aspuru-Guzik. [Science. 384, 6697(2024)]

Curtailing the scalable supply of fentanyl by using chemical AI

Barbara Mikulak-Klucznik, Tomasz Kucznik, Wiktor Beker, Martyna Moskal, Bartosz A. Grzybowski. [Chem. In Press, Corrected Proof(2024)]

Artificial Intelligence for Retrosynthetic Planning Needs Both Data and Expert Knowledge

Felix Strieth-Kalthoff, Sara Szymkuć, Karol Molga, Alán Aspuru-Guzik, Frank Glorius, and Bartosz A. Grzybowski. [Journal of the American Chemical Society. 146, 16, 11005-11017(2024)]

Computational synthesis design for controlled degradation and revalorization

Anna Żądło-Dobrowolska, Karol Molga, Olga O. Kolodiazhna, Sara Szymkuć, Martyna Moskal, Rafał Roszak, Bartosz A. Grzybowski. [Nature Synthesis. (2024)]

Emergence of metabolic-like cycles in blockchain-orchestrated reaction networks

Rafał Roszak, Agnieszka Wołos, Marcin Benke, Łukasz Gleń, Jakub Konka, Phillip Jensen, Paweł Burgchardt, Anna Żądło-Dobrowolska, Piotr Janiuk, Sara Szymkuć, Bartosz A. Grzybowski. [Chem. 10, 3, 952-970(2024)]

Accelerated chemical science with AI

Seoin Back, Alán Aspuru-Guzik, Michele Ceriotti, Ganna Gryn`ova, Bartosz Grzybowski, Geun Ho Gu, Jason Hein, Kedar Hippalgaonkar, Rodrigo Hormázabal, Yousung Jung, Seonah Kim, Woo Youn Kim, Seyed Mohamad Moosavi, Juhwan Noh, Changyoung Park, Joshua Schrier, Philippe Schwaller, Koji Tsuda, Tejs Vegge, O. Anatole von Lilienfeld, Aron Walsh. [Digital Discovery. 3, 23-33(2023)]

Computational prediction of complex cationic rearrangement outcomes

Tomasz Klucznik, Leonidas-Dimitrios Syntrivanis, Sebastian Baś, Barbara Mikulak-Klucznik, Martyna Moskal, Sara Szymkuć, Jacek Mlynarski, Louis Gadina, Wiktor Beker, Martin D. Burke, Konrad Tiefenbacher, Bartosz A. Grzybowski. [Nature. 625, 508-515(2023)]

Active learning guides discovery of a champion four-metal perovskite oxide for oxygen evolution electrocatalysis

Junseok Moon, Wiktor Beker, Marta Siek, Jiheon Kim, Hyeon Seok Lee, Taeghwan Hyeon, Bartosz A. Grzybowski. [Nature Materials. 23, 108-115(2023)]