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Page 1
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: falk von rudorff g. 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.
The central role of density functional theory in the AI age.
Huang B, von Rudorff GF, von Lilienfeld OA. Huang B, et al. Among authors: von rudorff gf. Science. 2023 Jul 14;381(6654):170-175. doi: 10.1126/science.abn3445. Epub 2023 Jul 13. Science. 2023. PMID: 37440654 Review.
Arbitrarily accurate quantum alchemy.
von Rudorff GF. von Rudorff GF. J Chem Phys. 2021 Dec 14;155(22):224103. doi: 10.1063/5.0073941. J Chem Phys. 2021. PMID: 34911321
Ab initio machine learning of phase space averages.
Weinreich J, Lemm D, von Rudorff GF, von Lilienfeld OA. Weinreich J, et al. Among authors: von rudorff gf. J Chem Phys. 2022 Jul 14;157(2):024303. doi: 10.1063/5.0095674. J Chem Phys. 2022. PMID: 35840379
Dynamic Stabilization of Metal Oxide-Water Interfaces.
McBriarty ME, von Rudorff GF, Stubbs JE, Eng PJ, Blumberger J, Rosso KM. McBriarty ME, et al. Among authors: von rudorff gf. J Am Chem Soc. 2017 Feb 22;139(7):2581-2584. doi: 10.1021/jacs.6b13096. Epub 2017 Feb 13. J Am Chem Soc. 2017. PMID: 28173705
27 results