Lubbers N - Search Results

1

Ex Machina Determination of Structural Correlation Functions.

Craven GT, Lubbers N, Barros K, Tretiak S. Craven GT, et al. Among authors: lubbers n. J Phys Chem Lett. 2020 Jun 4;11(11):4372-4378. doi: 10.1021/acs.jpclett.0c00627. Epub 2020 May 19. J Phys Chem Lett. 2020. PMID: 32370504

2

Inferring low-dimensional microstructure representations using convolutional neural networks.

Lubbers N, Lookman T, Barros K. Lubbers N, et al. Phys Rev E. 2017 Nov;96(5-1):052111. doi: 10.1103/PhysRevE.96.052111. Epub 2017 Nov 9. Phys Rev E. 2017. PMID: 29347716

3

Hierarchical modeling of molecular energies using a deep neural network.

Lubbers N, Smith JS, Barros K. Lubbers N, et al. J Chem Phys. 2018 Jun 28;148(24):241715. doi: 10.1063/1.5011181. J Chem Phys. 2018. PMID: 29960311

4

Discovering a Transferable Charge Assignment Model Using Machine Learning.

Sifain AE, Lubbers N, Nebgen BT, Smith JS, Lokhov AY, Isayev O, Roitberg AE, Barros K, Tretiak S. Sifain AE, et al. Among authors: lubbers n. J Phys Chem Lett. 2018 Aug 16;9(16):4495-4501. doi: 10.1021/acs.jpclett.8b01939. Epub 2018 Jul 27. J Phys Chem Lett. 2018. PMID: 30039707

5

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: lubbers n. 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

6

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: lubbers n. Nat Commun. 2019 Jul 1;10(1):2903. doi: 10.1038/s41467-019-10827-4. Nat Commun. 2019. PMID: 31263102 Free PMC article.

7

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: lubbers n. Sci Data. 2020 May 1;7(1):134. doi: 10.1038/s41597-020-0473-z. Sci Data. 2020. PMID: 32358545 Free PMC article.

8

Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch.

Zhou G, Nebgen B, Lubbers N, Malone W, Niklasson AMN, Tretiak S. Zhou G, et al. Among authors: lubbers n. J Chem Theory Comput. 2020 Aug 11;16(8):4951-4962. doi: 10.1021/acs.jctc.0c00243. Epub 2020 Jul 30. J Chem Theory Comput. 2020. PMID: 32609513

9

Machine learning approaches for structural and thermodynamic properties of a Lennard-Jones fluid.

Craven GT, Lubbers N, Barros K, Tretiak S. Craven GT, et al. Among authors: lubbers n. J Chem Phys. 2020 Sep 14;153(10):104502. doi: 10.1063/5.0017894. J Chem Phys. 2020. PMID: 32933279

10

Multiscale simulation of plasma flows using active learning.

Diaw A, Barros K, Haack J, Junghans C, Keenan B, Li YW, Livescu D, Lubbers N, McKerns M, Pavel RS, Rosenberger D, Sagert I, Germann TC. Diaw A, et al. Among authors: lubbers n. Phys Rev E. 2020 Aug;102(2-1):023310. doi: 10.1103/PhysRevE.102.023310. Phys Rev E. 2020. PMID: 32942385

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