Przeglądaj Artykuły IChO PAN według autora "Grzybowski, Bartosz A."

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    • Computational synthesis design for controlled degradation and revalorization 

      Żądło-Dobrowolska, Anna; Molga, Karol; Kolodiazhna, Olga O.; Szymkuć, Sara; Moskal, Martyna; Grzybowski, Bartosz A. (Nature Publishing Group, 2024)
      Degradation of larger and undesired/harmful molecules into smaller and, ideally, value-added products is one of the important facets of circular chemistry. This task may be cumbersome to chemists who are accustomed to plan ...

    • A computer algorithm to discover iterative sequences of organic reactions 

      Molga, Karol; Szymkuć, Sara; Gołębiowska, Patrycja; Popik, Oskar; Dittwald, Piotr; Moskal, Martyna; Roszak, Rafał; Młynarski, Jacek; Grzybowski, Bartosz A. (Springer Nature, 2022)
      Iterative syntheses comprise sequences of organic reactions in which the substrate molecules grow with each iteration and the functional groups, which enable the growth step, are regenerated to allow sustained cycling. ...

    • Computer-designed repurposing of chemical wastes into drugs 

      Wołos, Agnieszka; Koszelewski, Dominik; Roszak, Rafał; Szymkuć, Sara; Moskal, Martyna; Ostaszewski, Ryszard; Brezicki, Gordon; Samuel, Jonathon; McQuade, D. Tyler; Rogers, Luke; Grzybowski, Bartosz A.; Herrera, Brenden T.; Maier, Josef M.; Lummiss, Justin A. M. (Nature, 2022-04-27)
      As the chemical industry continues to produce considerable quantities of waste chemicals1,2, it is essential to devise ‘circular chemistry’3,4,5,6,7,8 schemes to productively back-convert at least a portion of these unwanted ...

    • Machine Learning May Sometimes Simply Capture Literature Popularity Trends: A Case Study of Heterocyclic Suzuki–Miyaura Coupling 

      Beker, Wiktor; Roszak, Rafał; Wołos, Agnieszka; Angello, Nicholas H.; Rathore, Vandana; Burke, Martin D.; Grzybowski, Bartosz A. (American Chemical Society, 2022-03-08)
      Applications of machine learning (ML) to synthetic chemistry rely on the assumption that large numbers of literature-reported examples should enable construction of accurate and predictive models of chemical reactivity. ...

    • Network search algorithms and scoring functionsfor advanced-level computerized synthesis planning 

      Grzybowski, Bartosz A.; Badowski, Tomasz; Molga, Karol; Szymkuć, Sara (Wiley, 2022)
      In 2020, a“hybrid”expert-AI computer program called Chematica (a.k.a. Synthia)was shown to autonomously plan multistep syntheses of complex natural prod-ucts, which remain outside the reach of purely data-driven AI programs. ...