Herr JE - Search Results

1

Compressing physics with an autoencoder: Creating an atomic species representation to improve machine learning models in the chemical sciences.

Herr JE, Koh K, Yao K, Parkhill J. Herr JE, et al. J Chem Phys. 2019 Aug 28;151(8):084103. doi: 10.1063/1.5108803. J Chem Phys. 2019. PMID: 31470722

2

The many-body expansion combined with neural networks.

Yao K, Herr JE, Parkhill J. Yao K, et al. Among authors: herr je. J Chem Phys. 2017 Jan 7;146(1):014106. doi: 10.1063/1.4973380. J Chem Phys. 2017. PMID: 28063436

3

Intrinsic Bond Energies from a Bonds-in-Molecules Neural Network.

Yao K, Herr JE, Brown SN, Parkhill J. Yao K, et al. Among authors: herr je. J Phys Chem Lett. 2017 Jun 15;8(12):2689-2694. doi: 10.1021/acs.jpclett.7b01072. Epub 2017 Jun 5. J Phys Chem Lett. 2017. PMID: 28573865

4

Origin of the Size-Dependent Stokes Shift in CsPbBr₃ Perovskite Nanocrystals.

Brennan MC, Herr JE, Nguyen-Beck TS, Zinna J, Draguta S, Rouvimov S, Parkhill J, Kuno M. Brennan MC, et al. Among authors: herr je. J Am Chem Soc. 2017 Sep 6;139(35):12201-12208. doi: 10.1021/jacs.7b05683. Epub 2017 Aug 23. J Am Chem Soc. 2017. PMID: 28772067

5

The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics.

Yao K, Herr JE, Toth DW, Mckintyre R, Parkhill J. Yao K, et al. Among authors: herr je. Chem Sci. 2018 Jan 18;9(8):2261-2269. doi: 10.1039/c7sc04934j. eCollection 2018 Feb 28. Chem Sci. 2018. PMID: 29719699 Free PMC article.

6

Metadynamics for training neural network model chemistries: A competitive assessment.

Herr JE, Yao K, McIntyre R, Toth DW, Parkhill J. Herr JE, et al. J Chem Phys. 2018 Jun 28;148(24):241710. doi: 10.1063/1.5020067. J Chem Phys. 2018. PMID: 29960377

7

On the use of real-world datasets for reaction yield prediction.

Saebi M, Nan B, Herr JE, Wahlers J, Guo Z, Zurański AM, Kogej T, Norrby PO, Doyle AG, Chawla NV, Wiest O. Saebi M, et al. Among authors: herr je. Chem Sci. 2023 Mar 13;14(19):4997-5005. doi: 10.1039/d2sc06041h. eCollection 2023 May 17. Chem Sci. 2023. PMID: 37206399 Free PMC article.

8

SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials.

Eastman P, Behara PK, Dotson DL, Galvelis R, Herr JE, Horton JT, Mao Y, Chodera JD, Pritchard BP, Wang Y, De Fabritiis G, Markland TE. Eastman P, et al. Among authors: herr je. Sci Data. 2023 Jan 4;10(1):11. doi: 10.1038/s41597-022-01882-6. Sci Data. 2023. PMID: 36599873 Free PMC article.

9

HEART + score: integrating carotid ultrasound to chest pain assessment in the emergency department.

Hétu MF, Brooks SC, Chan W, Herr JE, Sivilotti MLA, O'Callaghan N, Latiu V, Newbigging J, Day AG, Norman PA, Hill B, Johri AM. Hétu MF, et al. Among authors: herr je. CJEM. 2024 Jul;26(7):482-487. doi: 10.1007/s43678-024-00711-6. Epub 2024 May 24. CJEM. 2024. PMID: 38789886

10

Novel theranostic approaches to neovascularized atherosclerotic plaques.

Boswell-Patterson CA, Hétu MF, Pang SC, Herr JE, Zhou J, Jain S, Bambokian A, Johri AM. Boswell-Patterson CA, et al. Among authors: herr je. Atherosclerosis. 2023 Jun;374:1-10. doi: 10.1016/j.atherosclerosis.2023.04.008. Epub 2023 May 2. Atherosclerosis. 2023. PMID: 37149970 Review.

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