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Data-Driven Strategies for Accelerated Materials Design.
Pollice R, Dos Passos Gomes G, Aldeghi M, Hickman RJ, Krenn M, Lavigne C, Lindner-D'Addario M, Nigam A, Ser CT, Yao Z, Aspuru-Guzik A. Pollice R, et al. Among authors: nigam a. Acc Chem Res. 2021 Feb 16;54(4):849-860. doi: 10.1021/acs.accounts.0c00785. Epub 2021 Feb 2. Acc Chem Res. 2021. PMID: 33528245 Free PMC article.
Assigning confidence to molecular property prediction.
Nigam A, Pollice R, Hurley MFD, Hickman RJ, Aldeghi M, Yoshikawa N, Chithrananda S, Voelz VA, Aspuru-Guzik A. Nigam A, et al. Expert Opin Drug Discov. 2021 Sep;16(9):1009-1023. doi: 10.1080/17460441.2021.1925247. Epub 2021 Jun 15. Expert Opin Drug Discov. 2021. PMID: 34126827 Free PMC article.
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: nigam a. 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
On scientific understanding with artificial intelligence.
Krenn M, Pollice R, Guo SY, Aldeghi M, Cervera-Lierta A, Friederich P, Dos Passos Gomes G, Häse F, Jinich A, Nigam A, Yao Z, Aspuru-Guzik A. Krenn M, et al. Among authors: nigam a. Nat Rev Phys. 2022;4(12):761-769. doi: 10.1038/s42254-022-00518-3. Epub 2022 Oct 11. Nat Rev Phys. 2022. PMID: 36247217 Free PMC article. Review.
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: nigam a. 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.
Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors.
Nigam A, Hurley MFD, Li F, Konkoľová E, Klíma M, Trylčová J, Pollice R, Çinaroğlu SS, Levin-Konigsberg R, Handjaya J, Schapira M, Chau I, Perveen S, Ng HL, Ümit Kaniskan H, Han Y, Singh S, Gorgulla C, Kundaje A, Jin J, Voelz VA, Weber J, Nencka R, Boura E, Vedadi M, Aspuru-Guzik A. Nigam A, et al. bioRxiv [Preprint]. 2024 Jan 13:2023.10.03.560722. doi: 10.1101/2023.10.03.560722. bioRxiv. 2024. PMID: 37873443 Free PMC article. Preprint.
573 results