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

DACOMSIN 2021   Chemical Science 2021   Chemistry of Materials 2020  

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 DACOMSIN 2021: Data and Computation for Materials Science and Innovation.
  • url [early version]

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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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