Isayev O - Search Results

1

MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows.

Dral PO, Ge F, Hou YF, Zheng P, Chen Y, Barbatti M, Isayev O, Wang C, Xue BX, Pinheiro M Jr, Su Y, Dai Y, Chen Y, Zhang L, Zhang S, Ullah A, Zhang Q, Ou Y. Dral PO, et al. Among authors: isayev o. J Chem Theory Comput. 2024 Feb 13;20(3):1193-1213. doi: 10.1021/acs.jctc.3c01203. Epub 2024 Jan 25. J Chem Theory Comput. 2024. PMID: 38270978 Free PMC article.

2

Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens.

Devereux C, Smith JS, Huddleston KK, Barros K, Zubatyuk R, Isayev O, Roitberg AE. Devereux C, et al. Among authors: isayev o. J Chem Theory Comput. 2020 Jul 14;16(7):4192-4202. doi: 10.1021/acs.jctc.0c00121. Epub 2020 Jun 29. J Chem Theory Comput. 2020. PMID: 32543858

3

Artificial intelligence-enhanced quantum chemical method with broad applicability.

Zheng P, Zubatyuk R, Wu W, Isayev O, Dral PO. Zheng P, et al. Among authors: isayev o. Nat Commun. 2021 Dec 2;12(1):7022. doi: 10.1038/s41467-021-27340-2. Nat Commun. 2021. PMID: 34857738 Free PMC article.

4

Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods.

Zheng P, Yang W, Wu W, Isayev O, Dral PO. Zheng P, et al. Among authors: isayev o. J Phys Chem Lett. 2022 Apr 21;13(15):3479-3491. doi: 10.1021/acs.jpclett.2c00734. Epub 2022 Apr 13. J Phys Chem Lett. 2022. PMID: 35416675

5

Themed collection on Insightful Machine Learning for Physical Chemistry.

Clark AE, Dral PO, Tamblyn I, Isayev O. Clark AE, et al. Among authors: isayev o. Phys Chem Chem Phys. 2023 Aug 30;25(34):22563-22564. doi: 10.1039/d3cp90129g. Phys Chem Chem Phys. 2023. PMID: 37439867 No abstract available.

6

Synergy of semiempirical models and machine learning in computational chemistry.

Fedik N, Nebgen B, Lubbers N, Barros K, Kulichenko M, Li YW, Zubatyuk R, Messerly R, Isayev O, Tretiak S. Fedik N, et al. Among authors: isayev o. J Chem Phys. 2023 Sep 21;159(11):110901. doi: 10.1063/5.0151833. J Chem Phys. 2023. PMID: 37712780

7

ANI/EFP: Modeling Long-Range Interactions in ANI Neural Network with Effective Fragment Potentials.

Haghiri S, Viquez Rojas C, Bhat S, Isayev O, Slipchenko L. Haghiri S, et al. Among authors: isayev o. J Chem Theory Comput. 2024 Oct 22;20(20):9138-9147. doi: 10.1021/acs.jctc.4c01052. Epub 2024 Oct 1. J Chem Theory Comput. 2024. PMID: 39352841

8

Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks.

Nebgen B, Lubbers N, Smith JS, Sifain AE, Lokhov A, Isayev O, Roitberg AE, Barros K, Tretiak S. Nebgen B, et al. Among authors: isayev o. J Chem Theory Comput. 2018 Sep 11;14(9):4687-4698. doi: 10.1021/acs.jctc.8b00524. Epub 2018 Aug 17. J Chem Theory Comput. 2018. PMID: 30064217

9

Machine-Learning-Guided Discovery of ¹⁹F MRI Agents Enabled by Automated Copolymer Synthesis.

Reis M, Gusev F, Taylor NG, Chung SH, Verber MD, Lee YZ, Isayev O, Leibfarth FA. Reis M, et al. Among authors: isayev o. J Am Chem Soc. 2021 Oct 27;143(42):17677-17689. doi: 10.1021/jacs.1c08181. Epub 2021 Oct 12. J Am Chem Soc. 2021. PMID: 34637304 Free PMC article.

10

Δ² machine learning for reaction property prediction.

Zhao Q, Anstine DM, Isayev O, Savoie BM. Zhao Q, et al. Among authors: isayev o. Chem Sci. 2023 Jul 19;14(46):13392-13401. doi: 10.1039/d3sc02408c. eCollection 2023 Nov 29. Chem Sci. 2023. PMID: 38033903 Free PMC article.

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