Chemistry and Mathematics in Phase Space (CHAMPS) is a 6 year EPSRC-sponsored Programme Grant involving Bristol University, Cardiff University, Imperial College and Leeds University.

The research will tackle the urgent need to provide a framework for understanding and exploiting the explosion in dynamical information coming out of modern experiments and simulations in chemistry and chemical biology. To date, multidimensional datasets (e.g., from molecular dynamics simulations) tend to focus only on the 3n-dimensional configuration-space data.  We aim to utilize and develop methods in nonlinear dynamics and machine learning to cope with 6n-dimensional phase-space representations of molecular dynamics datasets. This will enable the formulation of comprehensible analytical models which capture the key dynamics of complex systems, and provide fundamental microscopic insight into the behaviour of dynamical systems.

This unprecedented partnership between mathematicians, chemists, and data scientists aims to provide new models that revolutionise our understanding of chemical transformation, with impacts on all industries that rely on understanding chemical change: spanning environmental science, the pharmaceutical industries, and energy sectors.