Dr Vitaliy Kurlin: mathematics & computer science

Data Science theory and applications. Everything is possible!

E-mail: vitaliy.kurlin(at)gmail.com, University of Liverpool, UK

Computational Materials Science project based on papers in

JACS 2022   DiD 2022   DAMDID 2022   Chemical Science 2021   Chemistry of Materials 2020  

Invariant-based materials discovery

invariants help discover materials
  • Qiang Zhu, Jay Johal, Dan Widdowson, Zhongfu Pang, Boyu Li, Christopher M. Kane, Vitaliy Kurlin, Graeme Day, Marc Little, Andrew I Cooper.
  • Analogy Powered by Prediction and Structural Invariants: Computationally-Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal.
  • JACS (Journal of the American Chemical Society), 2022, 144, 22, 9893–9901.
  • PDF [9 pages, 3M]   url [supporting materials]  

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Co-crystals in the Cambridge Structural Database

Minimum Spanning Tree of co-crystals

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Lattice energy predictions by continuous isometry invariants

energy continuous in AMD invariants
  • Jakob Ropers, Marco M. Mosca, Olga Anosova, Vitaliy Kurlin, Andrew I Cooper.
  • Fast predictions of lattice energies by continuous isometry invariants of crystal structures.
  • Proceedings of DAMDID : Data Analytics and Management in Data Intensive Domains.
  • url [early version]   url [official link]

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One class classification for co-crystal discovery

1-class-classification
  • Aikaterini Vriza, Angelos Canaj, Rebecca Vismara, Laurence Cook, Troy Manning, Michael Gaultois, Peter Wood, Vitaliy Kurlin, Neil Berry, Matthew Dyer and Matthew Rosseinsky
  • One class classification as a practical approach for accelerating π-π co-crystal discovery.
  • Chemical Science, v.12 (2021), p.1702-1719.
  • PDF [18 pages, 2.7M]   url [official link]

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The Earth Mover’s Distance for Inorganic Compositions

earth-mover's-distance earth-mover's-distance
  • Cameron Hargreaves, Matthew Dyer, Michael Gaultois, Vitaliy Kurlin, Matthew Rosseinsky.
  • The Earth Mover’s Distance as a Metric for the Space of Inorganic Compositions.
  • Chemistry of Materials, volume 32, issue 24 (December 2020).
  • PDF [11 pages, 3.5M]   PDF [appendices, 3.1M]   url [official link]   url [preprint]

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