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Research project

Active Learning for Computational Polymorph Landscape Analysis

Staff

Lead researchers

Professor Graeme Day

Professor of Chemical Modelling
Research interests
  • crystal structure prediction
  • materials discovery
  • computational chemistry
Connect with Graeme

Email: G.M.Day@soton.ac.uk

Other researchers

Professor Simon Coles

Professor of Structural Chemistry
Research interests
  • The work we do is highly collaborative and multidisciplinary and can broadly be split into th…
  • 1) National Crystallography Service (NCS, www.ncs.ac.uk) & Physical Sciences Data-science…
  • 2) Structural Chemistry We have an interest in determining the mechanisms of solid-state rea…
Connect with Simon

Email: sjc5@soton.ac.uk

Professor Dave Woods

Professor of Statistics
Research interests
  • Design of experiments
  • Bayesian statistics
  • Statistical computing
Connect with Dave

Email: D.Woods@soton.ac.uk

Collaborating research institutes, centres and groups

Research outputs

Multi-fidelity statistical machine learning for molecular crystal structure prediction
Olga Egorova, Roohollah Hafizi, David Woods & Graeme M. Day, 2020, Journal of Physical Chemistry A, 124(39), 8065-8078
DOI: 10.1021/acs.jpca.0c05006
Type: article