Accelerating computational materials discovery with diverse toolsets for verification and optimisation

Computationally driving automated functional materials discovery for net zero technologies with machine reasoning and decision-making

To formally define the nature and consequences of the decisions that need to be made in the automated workflow and identify both the optimal combination of existing methods and tools to accelerate discovery and the gaps in capability that currently exist. To develop new methods and tools to address those gaps. This project has the scope to span the entire process from initial suggestion of experimental targets through the autonomous assessment of experimental data produced by the automated workflow to the ultimate definition of experimental success in realising, rather than merely proposing, a new functional material. It offers an opportunity to both develop new methods and to participate in implementing them in a new workflow that will change how we find the materials that society will need in the future.