Center for Algorithmic and Robotized Synthesis

mCLM: A Function-Infused and Synthesis-Friendly Modular Chemical Language Model

Carl Edwards, Chi Han, Gawon Lee, Thao Nguyen, Bowen Jin, Chetan Kumar Prasad, Sara Szymkuć, Bartosz A. Grzybowski, Ying Diao, Jiawei Han, Ge Liu, Hao Peng, Martin D. Burke, Heng Ji [arXiv. 2505.12565(2025)]

Computer-Generated, Mechanistic Networks Assist in Assigning the Outcomes of Complex Multicomponent Reactions

Maciej Krzeszewski, Olena Vakuliuk, Mariusz Tasior, Agnieszka Wołos, Rafał Roszak, Karol Molga, Mohammad B. Teimouri, Bartosz A. Grzybowski, Daniel T. Gryko [Journal of the American Chemical Society. 147, 18, 15636-15644(2025)]

Enzymes as viscoelastic catalytic machines

Eyal Weinreb, John M. McBride, Marta Siek, Jacques Rougemont, Renaud Renault, Yoav Peleg, Tamar Unger, Shira Albeck, Yael Fridmann-Sirkis, Sofya Lushchekina, Joel L. Sussman, Bartosz A. Grzybowski, Giovanni Zocchi, Jean-Pierre Eckmann, Elisha Moses, Tsvi Tlusty [Nature Physics (2025)]

Hierarchical Reaction Logic Enables Computational Design of Complex Peptide Syntheses

Karol Molga, Wiktor Beker, Rafał Roszak, Andrzej Czerwiński, Bartosz A. Grzybowski [Journal of the American Chemical Society 147, 9, 7644-7662(2025)]

Retro-forward synthesis design and experimental validation of potent structural analogs of known drugs.

Ahmad Makkawi, Wiktor Beker, Agnieszka Wołos, Sabyasachi Manna, Rafał Roszak, Sara Szymkuć, Martyna Moskal, Aleksei Koshevarnikov, Karol Molga, Anna ŻądłoDobrowolska, Bartosz A. Grzybowski [Chemical Science. 2025, Accepted Manuscript.(2025)]

Estimation of multicomponent reactions yields from networks of mechanistic steps

Sara Szymkuc, Agnieszka Wolos, Rafal Roszak, Bartosz A. Grzybowski [Nature Communications. 15, 10286.(2024)]

Systematic, computational discovery of multicomponent and one-pot reactions

Rafal Roszak, Louis Gadina, Agnieszka Wolos, Ahmad Makkawi, Barbara Mikulak-Klucznik, Yasemin Bilgi, Karol Molga, Patrycja Golebiowska, Oskar Popik, Tomasz Klucznik, Sara Szymkuc, Martyna Moskal, Sebastian Bas, Rafal Frydrych, Jacek Mlynarski, Olena Vakuliuk, Daniel T. Gryko, Bartosz A. Grzybowski [Nature Communications. 15, 10285.(2024)]

Machine Learning Algorithm Guides Catalyst Choices for Magnesium-Catalyzed Asymmetric Reactions

Paulina Baczewska, Michal Kulczykowski, Bartosz Zambron, Joanna Jaszczewska-Adamczak, Zbigniew Pakulski, Rafal Roszak, Bartosz A. Grzybowski, Jacek Mlynarski [Angewandte Chemie International Edition 63, e202318487.(2024)]