Leswing K - Search Results

1

Development of scalable and generalizable machine learned force field for polymers.

Mohanty S, Stevenson J, Browning AR, Jacobson L, Leswing K, Halls MD, Afzal MAF. Mohanty S, et al. Among authors: leswing k. Sci Rep. 2023 Oct 11;13(1):17251. doi: 10.1038/s41598-023-43804-5. Sci Rep. 2023. PMID: 37821501 Free PMC article.

2

High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations.

Dajnowicz S, Agarwal G, Stevenson JM, Jacobson LD, Ramezanghorbani F, Leswing K, Friesner RA, Halls MD, Abel R. Dajnowicz S, et al. Among authors: leswing k. J Phys Chem B. 2022 Aug 25;126(33):6271-6280. doi: 10.1021/acs.jpcb.2c03746. Epub 2022 Aug 16. J Phys Chem B. 2022. PMID: 35972463

3

Design of Organic Electronic Materials With a Goal-Directed Generative Model Powered by Deep Neural Networks and High-Throughput Molecular Simulations.

Kwak HS, An Y, Giesen DJ, Hughes TF, Brown CT, Leswing K, Abroshan H, Halls MD. Kwak HS, et al. Among authors: leswing k. Front Chem. 2022 Jan 17;9:800370. doi: 10.3389/fchem.2021.800370. eCollection 2021. Front Chem. 2022. PMID: 35111730 Free PMC article.

4

Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions.

Jacobson LD, Stevenson JM, Ramezanghorbani F, Ghoreishi D, Leswing K, Harder ED, Abel R. Jacobson LD, et al. Among authors: leswing k. J Chem Theory Comput. 2022 Apr 12;18(4):2354-2366. doi: 10.1021/acs.jctc.1c00821. Epub 2022 Mar 15. J Chem Theory Comput. 2022. PMID: 35290063

5

De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen.

Marques G, Leswing K, Robertson T, Giesen D, Halls MD, Goldberg A, Marshall K, Staker J, Morisato T, Maeshima H, Arai H, Sasago M, Fujii E, Matsuzawa NN. Marques G, et al. Among authors: leswing k. J Phys Chem A. 2021 Aug 26;125(33):7331-7343. doi: 10.1021/acs.jpca.1c04587. Epub 2021 Aug 3. J Phys Chem A. 2021. PMID: 34342466

6

De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen: Part 2.

Staker J, Marshall K, Leswing K, Robertson T, Halls MD, Goldberg A, Morisato T, Maeshima H, Ando T, Arai H, Sasago M, Fujii E, Matsuzawa NN. Staker J, et al. Among authors: leswing k. J Phys Chem A. 2022 Sep 1;126(34):5837-5852. doi: 10.1021/acs.jpca.2c04221. Epub 2022 Aug 19. J Phys Chem A. 2022. PMID: 35984470

7

Epik: pK_a and Protonation State Prediction through Machine Learning.

Johnston RC, Yao K, Kaplan Z, Chelliah M, Leswing K, Seekins S, Watts S, Calkins D, Chief Elk J, Jerome SV, Repasky MP, Shelley JC. Johnston RC, et al. Among authors: leswing k. J Chem Theory Comput. 2023 Apr 25;19(8):2380-2388. doi: 10.1021/acs.jctc.3c00044. Epub 2023 Apr 6. J Chem Theory Comput. 2023. PMID: 37023332

8

FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning.

de Oliveira C, Leswing K, Feng S, Kanters R, Abel R, Bhat S. de Oliveira C, et al. Among authors: leswing k. J Chem Inf Model. 2023 Sep 11;63(17):5592-5603. doi: 10.1021/acs.jcim.3c00681. Epub 2023 Aug 18. J Chem Inf Model. 2023. PMID: 37594480

9

MoleculeNet: a benchmark for molecular machine learning.

Wu Z, Ramsundar B, Feinberg EN, Gomes J, Geniesse C, Pappu AS, Leswing K, Pande V. Wu Z, et al. Among authors: leswing k. Chem Sci. 2017 Oct 31;9(2):513-530. doi: 10.1039/c7sc02664a. eCollection 2018 Jan 14. Chem Sci. 2017. PMID: 29629118 Free PMC article.

10

Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization.

Ghanakota P, Bos PH, Konze KD, Staker J, Marques G, Marshall K, Leswing K, Abel R, Bhat S. Ghanakota P, et al. Among authors: leswing k. J Chem Inf Model. 2020 Sep 28;60(9):4311-4325. doi: 10.1021/acs.jcim.0c00120. Epub 2020 Jun 19. J Chem Inf Model. 2020. PMID: 32484669

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