Integrating Experiment and Theory for Accelerated Discovery
Dr Liam Wilbraham
University of Glasgow
Friday 26th march 14h-15h
Teams link :
https://teams.microsoft.com/l/meetup-join/19%3ameeting_MmM4YTQxY2YtNTExOC00NTZkLWJmZTUtYzI4MTUyZDlhMzhj%40thread.v2/0?context=%7b%22Tid%22%3a%224f8fd695-b3b5-4082-8005-610e9453e6d0%22%2c%22Oid%22%3a%22b8d4a137-adc2-455f-82a0-a554b3ddc976%22%7d
Abstract
The discovery of functional organic molecules and materials is an expensive and time-consuming process. With the convergence of modern computer hardware and sophisticated molecular modelling, computer-accelerated design is a powerful means of bringing forward new technology to address a broad range societal and technological challenges. In the last few years, a lot of progress in this area has been driven either by machine learning-based approaches or, more generally, techniques for the optimisation or generation of molecular graphs. While significant progress has been made, the application of these methods to the development of real technologies is hampered by several factors. Perhaps most crucially, these approaches rarely prioritise molecules with explicitly known synthetic methods or strategies for their manufacture. As a result, we often obtain molecules that are either impossible (or very challenging) to synthesise, which presents a significant limiting step both in terms of time and cost. By constraining the searchable chemical space to molecules that are explicitly “makeable” – either through the development of bespoke algorithms or by focussing on modular synthetic strategies – we can focus effort on actionable solutions and accelerated experimental validation. Further, by creating an explicit link between computational design and chemical automation, we begin to establish a route to the complete digitisation of the entire discovery pipeline.
Bio
Dr Liam Wilbraham completed a Master’s in chemical engineering at the University of Strathclyde, and then went on to earn a PhD in chemical physics from Chimie Paristech. Following a postdoc at University College London, he is now a team lead within the Cronin research group at the University of Glasgow. Liam Wilbraham’s research looks at how high-throughput first principles and machine learning-based computational methods can be used to design functional molecules and materials with desirable properties, with an emphasis on integration of these techniques with robotic experimental workflows.
- This évènement has passed.
