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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: von lilienfeld oa. 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.
Evolutionary Monte Carlo of QM Properties in Chemical Space: Electrolyte Design.
Karandashev K, Weinreich J, Heinen S, Arismendi Arrieta DJ, von Rudorff GF, Hermansson K, von Lilienfeld OA. Karandashev K, et al. Among authors: von lilienfeld oa. J Chem Theory Comput. 2023 Dec 12;19(23):8861-8870. doi: 10.1021/acs.jctc.3c00822. Epub 2023 Nov 27. J Chem Theory Comput. 2023. PMID: 38009856 Free PMC article.
Toward DMC Accuracy Across Chemical Space with Scalable Δ-QML.
Huang B, von Lilienfeld OA, Krogel JT, Benali A. Huang B, et al. Among authors: von lilienfeld oa. J Chem Theory Comput. 2023 Mar 28;19(6):1711-1721. doi: 10.1021/acs.jctc.2c01058. Epub 2023 Mar 1. J Chem Theory Comput. 2023. PMID: 36857531
88 results