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Dr Lars A Bratholm

  • BS8 1TW

20182020

Research output per year

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Projects

Machine learning-assisted polymer design

Gobbo, P. & Bratholm, L. A.

1/02/20 → 31/07/20

Project: Research

Research Output

  • 4 Article (Academic Journal)
  • 1 Conference Contribution (Conference Proceeding)

FCHL revisited: Faster and more accurate quantum machine learning

Christensen, A. S., Bratholm, L. A., Faber, F. A. & Anatole Von Lilienfeld, O., 31 Jan 2020, In : Journal of Chemical Physics. 152, 4, 16 p., 044107 (2020).

Research output: Contribution to journal › Article (Academic Journal)

Open Access
File
    • 5 Citations (Scopus)
    66 Downloads (Pure)

    IMPRESSION – prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy

    Gerrard, W., Bratholm, L. A., Packer, M. J., Mulholland, A. J., Glowacki, D. R. & Butts, C. P., 18 Nov 2019, (Accepted/In press) In : Chemical Science. 11, 2, p. 508-515 8 p.

    Research output: Contribution to journal › Article (Academic Journal)

    Open Access
    File
    • 4 Citations (Scopus)
    65 Downloads (Pure)

    Low dimensional representations along intrinsic reaction coordinates and molecular dynamics trajectories using interatomic distance matrices

    Hare, S. R., Bratholm, L. A., Glowacki, D. R. & Carpenter, B. K., 18 Sep 2019, In : Chemical Science. 10, 43, p. 9954-9968

    Research output: Contribution to journal › Article (Academic Journal)

    Open Access
    File
    7 Citations (Scopus)
    111 Downloads (Pure)

    Datasets

    Data from CHAMPS (02-2018)

    Glowacki, D. R. (Creator), Wiggins, S. R. (Creator), Carpenter, B. (Creator), Shalashilin, D. (Creator), Holm, D. (Creator), Katsanikas, M. (Creator), Bratholm, L. A. (Creator), Krajnak, V. (Creator), Garcia-Meseguer, R. (Creator), Makhov, D. (Creator) & Carpenter, B. (Creator), University of Bristol, 14 Feb 2018

    DOI: 10.5523/bris.35tigri6toah32f6txz3z8euo3, http://data.bris.ac.uk/data/dataset/35tigri6toah32f6txz3z8euo3

    Dataset