Zubatyuk R - Search Results

1

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: zubatyuk r. J Chem Phys. 2023 Sep 21;159(11):110901. doi: 10.1063/5.0151833. J Chem Phys. 2023. PMID: 37712780

2

Machine learned Hückel theory: Interfacing physics and deep neural networks.

Zubatiuk T, Nebgen B, Lubbers N, Smith JS, Zubatyuk R, Zhou G, Koh C, Barros K, Isayev O, Tretiak S. Zubatiuk T, et al. Among authors: zubatyuk r. J Chem Phys. 2021 Jun 28;154(24):244108. doi: 10.1063/5.0052857. J Chem Phys. 2021. PMID: 34241371

3

Extending machine learning beyond interatomic potentials for predicting molecular properties.

Fedik N, Zubatyuk R, Kulichenko M, Lubbers N, Smith JS, Nebgen B, Messerly R, Li YW, Boldyrev AI, Barros K, Isayev O, Tretiak S. Fedik N, et al. Among authors: zubatyuk r. Nat Rev Chem. 2022 Sep;6(9):653-672. doi: 10.1038/s41570-022-00416-3. Epub 2022 Aug 25. Nat Rev Chem. 2022. PMID: 37117713 Review.

4

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning.

Smith JS, Nebgen BT, Zubatyuk R, Lubbers N, Devereux C, Barros K, Tretiak S, Isayev O, Roitberg AE. Smith JS, et al. Among authors: zubatyuk r. Nat Commun. 2019 Jul 1;10(1):2903. doi: 10.1038/s41467-019-10827-4. Nat Commun. 2019. PMID: 31263102 Free PMC article.

5

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules.

Smith JS, Zubatyuk R, Nebgen B, Lubbers N, Barros K, Roitberg AE, Isayev O, Tretiak S. Smith JS, et al. Among authors: zubatyuk r. Sci Data. 2020 May 1;7(1):134. doi: 10.1038/s41597-020-0473-z. Sci Data. 2020. PMID: 32358545 Free PMC article.

6

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: zubatyuk r. 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

7

Teaching a neural network to attach and detach electrons from molecules.

Zubatyuk R, Smith JS, Nebgen BT, Tretiak S, Isayev O. Zubatyuk R, et al. Nat Commun. 2021 Aug 11;12(1):4870. doi: 10.1038/s41467-021-24904-0. Nat Commun. 2021. PMID: 34381051 Free PMC article.

8

Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network.

Zubatyuk R, Smith JS, Leszczynski J, Isayev O. Zubatyuk R, et al. Sci Adv. 2019 Aug 9;5(8):eaav6490. doi: 10.1126/sciadv.aav6490. eCollection 2019 Aug. Sci Adv. 2019. PMID: 31448325 Free PMC article.

9

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: zubatyuk r. Nat Commun. 2021 Dec 2;12(1):7022. doi: 10.1038/s41467-021-27340-2. Nat Commun. 2021. PMID: 34857738 Free PMC article.

10

Influence of deuteration and fluorination on the supramolecular architecture of pyridine N-oxide crystals.

Shishkin OV, Shishkina SV, Maleev AV, Zubatyuk RI, Vasylyeva V, Merz K. Shishkin OV, et al. Chemphyschem. 2013 Mar 18;14(4):847-56. doi: 10.1002/cphc.201200581. Epub 2012 Oct 9. Chemphyschem. 2013. PMID: 23047608

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