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A computer algorithm to discover iterative sequences of organic reactions File

Molga, Karol , Szymkuć, Sara , Gołębiowska, Patrycja , Popik, Oskar , Dittwald, Piotr , Moskal, Martyna , Roszak, Rafal , Mlynarski, Jacek , Grzybowski, Bartosz A.

Article Issue Date2022-01 View98

Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling File

Angello, Nicholas H. , Rathore, Vandana , Beker, Wiktor , Wolos, Agnieszka , Jira, Edward R. , Roszak, Rafal , Wu, Tony C. , Schroeder, Charles M. , Aspuru-Guzik, Alan , Grzybowski, Bartosz A. , et al

Article Issue Date2022-10 View140

Computer-designed repurposing of chemical wastes into drugs File

Wolos, Agnieszka , Koszelewski, Dominik , Roszak, Rafal , Szymkuc, Sara , Moskal, Martyna , Ostaszewski, Ryszard , Herrera, Brenden T. , Maier, Josef M. , Brezicki, Gordon , Samuel, Jonathon , et al

Article Issue Date2022-04 View136

Computer-generated "synthetic contingency" plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir File File

Szymkuc, Sara , Gajewska, Ewa P. , Molga, Karol , Wolos, Agnieszka , Roszak, Rafal , Beker, Wiktor , Moskal, Martyna , Dittwald, Piotr , Grzybowski, Bartosz A.

Article Issue Date2020-07 View121

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

Krzeszewski, Maciej , Vakuliuk, Olena , Tasior, Mariusz , Wolos, Agnieszka , Roszak, Rafal , Molga, Karol , Teimouri, Mohammad B. , Grzybowski, Bartosz A. , Gryko, Daniel T.

Article Issue Date2025-04 View91

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

Strieth-Kalthoff, Felix , Hao, Han , Rathore, Vandana , Derasp, Joshua , Gaudin, Theophile , Angello, Nicholas H. , Seifrid, Martin , Trushina, Ekaterina , Guy, Mason , Liu, Junliang , et al

Article Issue Date2024-05 View147

Estimation of multicomponent reactions' yields from networks of mechanistic steps File

Szymkuc, Sara , Wolos, Agnieszka , Roszak, Rafal , Grzybowski, Bartosz A.

Article Issue Date2024-11 View101

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

Baczewska, Paulina , Kulczykowski, Michal , Zambron, Bartosz , Jaszczewska-Adamczak, Joanna , Pakulski, Zbigniew , Roszak, Rafal , Grzybowski, Bartosz A. , Mlynarski, Jacek

Article Issue Date2024-09 View150

Machine Learning May Sometimes Simply Capture LiteraturePopularity Trends: A Case Study of Heterocyclic Suzuki-MiyauraCoupling br File File

Beker, Wiktor , Roszak, Rafal , Wolos, Agnieszka , Angello, Nicholas H. , Rathore, Vandana , Burke, Martin D. , Grzybowski, Bartosz A.

Article Issue Date2022-03 View109

Propagation of Oscillating Chemical Signals through Reaction Networks File

Roszak, Rafal , Bajczyk, Michal D. , Gajewska, Ewa P. , Hołyst, Robert , Grzybowski, Bartosz A.

Article Issue Date2019-03 View107

Rapid and Accurate Prediction of pK(a) Values of C-H Acids Using Graph Convolutional Neural Networks File

Roszak, Rafal , Beker, Wiktor , Molga, Karol , Grzybowski, Bartosz A.

Article Issue Date2019-10 View139

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

Makkawi, Ahmad , Beker, Wiktor , Wolos, Agnieszka , Manna, Sabyasachi , Roszak, Rafal , Szymkuc, Sara , Moskal, Martyna , Koshevarnikov, Aleksei , Molga, Karol , Zadlo-Dobrowolska, Anna , et al

Article Issue Date2025-05 View84

Synthetic connectivity, emergence, and self-regeneration in the network of prebiotic chemistry File

Wolos, Agnieszka , Roszak, Rafal , Zadlo-Dobrowolska, Anna , Beker, Wiktor , Mikulak-Klucznik, Barbara , Spolnik, Grzegorz , Dygas, Miroslaw , Szymkuc, Sara , Grzybowski, Bartosz A.

Article Issue Date2020-09 View128

Systematic, computational discovery of multicomponent and one-pot reactions File

Roszak, Rafal , Gadina, Louis , Wolos, Agnieszka , Makkawi, Ahmad , Mikulak-Klucznik, Barbara , Bilgi, Yasemin , Molga, Karol , Golebiowska, Patrycja , Popik, Oskar , Klucznik, Tomasz , et al

Article Issue Date2024-11 View113

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