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Alchemical analysis of FDA approved drugs.
Orsi M, Probst D, Schwaller P, Reymond JL. Orsi M, et al. Among authors: schwaller p. Digit Discov. 2023 Aug 30;2(5):1289-1296. doi: 10.1039/d3dd00039g. eCollection 2023 Oct 9. Digit Discov. 2023. PMID: 38013905 Free PMC article.
Predicting enzymatic reactions with a molecular transformer.
Kreutter D, Schwaller P, Reymond JL. Kreutter D, et al. Among authors: schwaller p. Chem Sci. 2021 May 25;12(25):8648-8659. doi: 10.1039/d1sc02362d. eCollection 2021 Jul 1. Chem Sci. 2021. PMID: 34257863 Free PMC article.
Fuelling the Digital Chemistry Revolution with Language Models.
Cardinale A, Castrogiovanni A, Gaudin T, Geluykens J, Laino T, Manica M, Probst D, Schwaller P, Sobczyk A, Toniato A, Vaucher AC, Wolf H, Zipoli F. Cardinale A, et al. Among authors: schwaller p. Chimia (Aarau). 2023 Aug 9;77(7-8):484-488. doi: 10.2533/chimia.2023.484. Chimia (Aarau). 2023. PMID: 38047789 Free article.
Language models can identify enzymatic binding sites in protein sequences.
Nana Teukam YG, Kwate Dassi L, Manica M, Probst D, Schwaller P, Laino T. Nana Teukam YG, et al. Among authors: schwaller p. Comput Struct Biotechnol J. 2024 Apr 30;23:1929-1937. doi: 10.1016/j.csbj.2024.04.012. eCollection 2024 Dec. Comput Struct Biotechnol J. 2024. PMID: 38736695 Free PMC article.
14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon.
Jablonka KM, Ai Q, Al-Feghali A, Badhwar S, Bocarsly JD, Bran AM, Bringuier S, Brinson LC, Choudhary K, Circi D, Cox S, de Jong WA, Evans ML, Gastellu N, Genzling J, Gil MV, Gupta AK, Hong Z, Imran A, Kruschwitz S, Labarre A, Lála J, Liu T, Ma S, Majumdar S, Merz GW, Moitessier N, Moubarak E, Mouriño B, Pelkie B, Pieler M, Ramos MC, Ranković B, Rodriques SG, Sanders JN, Schwaller P, Schwarting M, Shi J, Smit B, Smith BE, Van Herck J, Völker C, Ward L, Warren S, Weiser B, Zhang S, Zhang X, Zia GA, Scourtas A, Schmidt KJ, Foster I, White AD, Blaiszik B. Jablonka KM, et al. Among authors: schwaller p. Digit Discov. 2023 Aug 8;2(5):1233-1250. doi: 10.1039/d3dd00113j. eCollection 2023 Oct 9. Digit Discov. 2023. PMID: 38013906 Free PMC article. Review.
Accelerated chemical science with AI.
Back S, Aspuru-Guzik A, Ceriotti M, Gryn'ova G, Grzybowski B, Gu GH, Hein J, Hippalgaonkar K, Hormázabal R, Jung Y, Kim S, Kim WY, Moosavi SM, Noh J, Park C, Schrier J, Schwaller P, Tsuda K, Vegge T, von Lilienfeld OA, Walsh A. Back S, et al. Among authors: schwaller p. Digit Discov. 2023 Dec 6;3(1):23-33. doi: 10.1039/d3dd00213f. eCollection 2024 Jan 17. Digit Discov. 2023. PMID: 38239898 Free PMC article. Review.
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