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Research project

Active Learning for Computational Polymorph Landscape Analysis

Staff

Lead researcher

Professor Graeme Day

Professor of Chemical Modelling

Research interests

  • crystal structure prediction
  • materials discovery
  • computational chemistry
Other researchers

Professor Simon Coles

Professor of Structural Chemistry

Research interests

  • Chemical Crystallography
  • Structures under change
  • Quantum Crystallography

Professor Dave Woods

Professor of Statistics

Research interests

  • Design of experiments
  • Bayesian statistics
  • Statistical computing

Collaborating research institutes, centres and groups

Statistical Sciences Research Institute (S3RI)

We use statistics and demography methodologies to improve the way data is used.

Characterisation and Analytics

Combing specialists from mass spectrometry, nuclear magnetic resonance spectroscopy and X-ray diffraction to create a world-class problem solving team.

Computational Systems Chemistry

Our research covers a broad range of domains from nanoscale materials properties, atmospheric chemistry, through to biological systems.

Statistics

Our research is focussed on three themes: design and analysis of experiments, statistical modelling, and biostatistics. As part of the Southampton Statistical Sciences Research Institute (S3RI), we have close links with statisticians and stochastic modellers across the University, especially those in the Division of Social Statistics and Demography.

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
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