The Grzybowski Group The Laboratory of Algorithmic and Robotized Synthesis

Welcome to the Center of Algorithmic and Robotized Synthesis, CARS, where algorithms and robots guide chemical synthesis and discovery of new reactions, functional molecules and materials. CARS is led by Prof. Bartosz Grzybowski who has pioneered the use of computers for synthesis planning as in  Chematica/Synthia and Allchemy programs (see Nature, 586, 57-63, 2020; Nature 604, 668-676, 2022; Nature 625, 508-515, 2024; Science 369, eaaw1955, 2020; Science 378, 399-405, 2022). At CARS, we are at the very front of the ongoing chemical AI revolution and combine it with chemical robotics - that is, our artificial intelligence algorithms plan the syntheses and our robots execute them, often under close-loop control, to navigate towards optimal solutions.  If you are interested in the applications of AI to the molecular world, if you ever dreamt of machines that would make molecules, then CARS is likely the only place in Asia (and one of very few in the world) where you can now see this dream materializing!

Some of the projects we currently pursue at CARS include:

Algorithmic design of homogeneous and heterogeneous catalysts

Robotized discovery of atom-efficient reactions for sustainable chemistry

Close-loop evolution of functional materials 

Robotics for studying cascades of chemical and enzymatic reactions

Discovery of biologically-active small molecules

Theory of chemical reaction networks

Light-driven chemical robots

Recent publications: 

[305] B. Mikulak-Klucznik, T. Klucznik, W. Beker, M. Moskal, B.A. Grzybowski*, Curtailing scalable supply of fentanyl using chemical AI. Chem (2024, in press) IF = 25.8

[304] F. Strieth-Kalthoff, K. Molga, S. Szymkuć, A. Aspuru-Guzik, F. Glorius*, B.A. Grzybowski*, AI for Retrosynthetic Planning Needs both Data and Expert Knowledge. J. Am. Chem. Soc. (2024, in press) IF = 15.0

[303] A. Żądło-Dobrowolska, K. Molga, O.O. Kolodiazhna, S. Szymkuć, M. Moskal, B.A. Grzybowski* Computational synthesis design for controlled degradation and revalorization. Nature Synthesis (2024, in press) IF = N/A

[302] R. Roszak, A. Wołos, M. Benke, Ł. Gleń, J. Konka, P. Jensen, P. Burgchardt, A. Żądło-Dobrowolska, P. Janiuk, S. Szymkuć, B.A. Grzybowski* Emergence of metabolic-like cycles in blockchain-orchestrated reaction networks. Chem 10, 952-970 (2024) IF = 25.8

[301] S. Back*, A. Aspuru-Guzik*, M. Ceriotti*, G. Gryn'ova*, B.A. Grzybowski*, G.H. Gu*, ... Accelerated chemical science with AI. Digital Discovery 3, 23-33 (2024) IF = N/A

[300] T. Klucznik, L.D. Syntrivanis, S. Baś, B. Mikulak-Klucznik, ..., W. Beker*, M.D. Burke*, K. Tiefenbacher*, B.A. Grzybowski* Computational prediction of complex cationic rearrangement outcomes. Nature 625, 508-515 (2024) IF = 69.5

[299] J. Moon, W. Beker, M. Siek, J. Kim, H.S. Lee, T. Heyon*, B.A. Grzybowski*  Active learning guides discovery of a champion four-metal perovskite oxide for oxygen evolution electrocatalysis. Nature Materials 23, 108-115 (2023) IF = 41

2023

[298] J.M. McBride, K. Polev, A. Abdirasulov, V. Reinharz, B.A. Grzybowski*, T. Tlusty* AlphaFold2 can predict single-mutation effects. Phys. Rev. Lett. 131, #218401 (2023) IF = 9.16

[297] Y.I. Sobolev*, R. Dong, T. Tlusty*, J.P. Eckmann*, S. Granick*, B.A. Grzybowski* Solid-body trajectoids shaped to roll along desired pathways. Nature 620, 310-315 (2023) IF = 69.5 COVER ART

[296] C. Quintana, O. Cybulski, B. Mikulak-Klucznik, T. Klucznik, B.A. Grzybowski* One-pot, three-phase recycling of metals from Li-ion batteries in rotating, concentric-liquid reactors, Advanced Materials, #2211946 (20323). IF = 30 COVER ART

[295] J.C. Ahumada, G. Ahumada, Y. Sobolev, M. Kim, B.A. Grzybowski.* On-nanoparticle monolayers as a solute-specific, solvent-like phase. Nanoscale 15, 6379-6386 (2023) IF = 8.3

[294] B.A. Grzybowski*, T. Badowski, K. Molga, S. Szymkuć Network search algorithms and scoring functions for advanced-level computerized synthesis planning, WIREs Comput. Mol. Sci. e1630 (2023). IF = 11.5

2022

[293] N.H. Angello, V. Rathore, W. Beker, A. Wołos, E.R. Jira, R. Roszak, T.C. Wu, C.M. Schroeder, A. Aspuru-Guzik, B.A. Grzybowski*, M.D. Burke* Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling. Science 378, 399-405 (2022). IF = 63.7

[292] Y.I. Sobolev, W. Adamkiewicz, M. Siek, B.A. Grzybowski* Charge mosaics on contact-electrified dielectrics result from polarity-inverting discharges. Nature Physics 18, 1347-1355 (2022). IF = 20.0 COVER ART

[291] C. Quintana, J.C. Ahumada, G. Ahumada, Y. Sobolev, M. Kim, A. Allamyradov, B.A. Grzybowski* Proving cooperativity of a catalytic reaction by means of nanoscale geometry: The case of the click reaction. J. Am. Chem. Soc. 144, 11238-11245 (2022) IF = 15.4

[290] W. Beker, R. Roszak, A. Wołos, N.H. Angello, V. Rathore, M.D. Burke*, B.A. Grzybowski* Machine learning may sometimes simply capture literature popularity trends: A case study of heterocyclic Suzuki-Miyaura coupling. J. Am. Chem. Soc. 144, 4819-4827 (2022). IF = 15.4

[289] A. Wołos, D. Koszelewski, R. Roszak, S. Szymkuć, M. Moskal, R. Ostaszewski, B.T. Herrera, J.M. Maier, G. Brezicki, J. Samuel, J.A.M. Lummiss, D.T. McQuade, L. Rogers, B.A. Grzybowski* Computer-designed repurposing of chemical wastes into drugs.  Nature 604, 668-676 (2022). IF = 69.5

[288] B.A. Grzybowski*, Y.I. Sobolev, O. Cybulski, B. Mikulak-Klucznik, Materials, assemblies and reaction systems under rotation. Nat. Rev. Mater. 7, 338-354 (2022). IF = 66.3 COVER ART

[287] K. Molga, S. Szymkuć, P. Gołębiowska, Oskar Popik, P. Dittwald, M. Moskal, R. Roszak, J. Młynarski*, B.A. Grzybowski*, Computer algorithm discovers iterative sequences of organic reactions. Nature Synthesis 1, 49-58 (2022). IF = N/A COVER ART

[286] K. Polev, K. Kandere-Grzybowska*, B.A. Grzybowski* Large-scale, wavelet-based analysis of lysosomal trajectories in and co-movements of lysosomes with nanoparticle cargos. Cells 11, 270 (2022). IF = 6.6