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SELFIES and the future of molecular string representations.
Krenn M, Ai Q, Barthel S, Carson N, Frei A, Frey NC, Friederich P, Gaudin T, Gayle AA, Jablonka KM, Lameiro RF, Lemm D, Lo A, Moosavi SM, Nápoles-Duarte JM, Nigam A, Pollice R, Rajan K, Schatzschneider U, Schwaller P, Skreta M, Smit B, Strieth-Kalthoff F, Sun C, Tom G, Falk von Rudorff G, Wang A, White AD, Young A, Yu R, Aspuru-Guzik A. Krenn M, et al. Among authors: gaudin t. Patterns (N Y). 2022 Oct 14;3(10):100588. doi: 10.1016/j.patter.2022.100588. eCollection 2022 Oct 14. Patterns (N Y). 2022. PMID: 36277819 Free PMC article. Review.
A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis.
Gensch T, Dos Passos Gomes G, Friederich P, Peters E, Gaudin T, Pollice R, Jorner K, Nigam A, Lindner-D'Addario M, Sigman MS, Aspuru-Guzik A. Gensch T, et al. Among authors: gaudin t. J Am Chem Soc. 2022 Jan 26;144(3):1205-1217. doi: 10.1021/jacs.1c09718. Epub 2022 Jan 12. J Am Chem Soc. 2022. PMID: 35020383
Routescore: Punching the Ticket to More Efficient Materials Development.
Seifrid M, Hickman RJ, Aguilar-Granda A, Lavigne C, Vestfrid J, Wu TC, Gaudin T, Hopkins EJ, Aspuru-Guzik A. Seifrid M, et al. Among authors: gaudin t. ACS Cent Sci. 2022 Jan 26;8(1):122-131. doi: 10.1021/acscentsci.1c01002. Epub 2022 Jan 6. ACS Cent Sci. 2022. PMID: 35106378 Free PMC article.
Augmenting Polymer Datasets by Iterative Rearrangement.
Lo S, Seifrid M, Gaudin T, Aspuru-Guzik A. Lo S, et al. Among authors: gaudin t. J Chem Inf Model. 2023 Jul 24;63(14):4266-4276. doi: 10.1021/acs.jcim.3c00144. Epub 2023 Jun 30. J Chem Inf Model. 2023. PMID: 37390494
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: gaudin t. Chimia (Aarau). 2023 Aug 9;77(7-8):484-488. doi: 10.2533/chimia.2023.484. Chimia (Aarau). 2023. PMID: 38047789 Free article.
Delocalized, asynchronous, closed-loop discovery of organic laser emitters.
Strieth-Kalthoff F, Hao H, Rathore V, Derasp J, Gaudin T, Angello NH, Seifrid M, Trushina E, Guy M, Liu J, Tang X, Mamada M, Wang W, Tsagaantsooj T, Lavigne C, Pollice R, Wu TC, Hotta K, Bodo L, Li S, Haddadnia M, Wołos A, Roszak R, Ser CT, Bozal-Ginesta C, Hickman RJ, Vestfrid J, Aguilar-Granda A, Klimareva EL, Sigerson RC, Hou W, Gahler D, Lach S, Warzybok A, Borodin O, Rohrbach S, Sanchez-Lengeling B, Adachi C, Grzybowski BA, Cronin L, Hein JE, Burke MD, Aspuru-Guzik A. Strieth-Kalthoff F, et al. Among authors: gaudin t. Science. 2024 May 17;384(6697):eadk9227. doi: 10.1126/science.adk9227. Epub 2024 May 17. Science. 2024. PMID: 38753786
34 results