Machine learning in chemistry and beyond" (ChE-651) seminar by Prof. Kim Jelfs: "Remembering the lab in computational molecular material discovery"
Event details
| Date | 01.10.2024 |
| Hour | 15:15 › 16:15 |
| Speaker |
Kim Jelfs completed her PhD in Computational Chemistry at University College London, working on the development and application of modelling to understand zeolite crystal growth and was awarded the Ramsay Medal for the best completing PhD student. She then went on research visits at the Universitat de Barcelona, the University of Liverpool, and finally Imperial as a research fellow, where she is now a Professor since 2022. Kim was awarded a 2018 Royal Society of Chemistry Harrison-Meldola Memorial Prize, a 2019 Philip Leverhulme Prize in Chemistry and was named the 2022 UK Blavatnik Awards Laureate in Chemistry. Kim holds an ERC Starting Grant and is an Associate Editor for Chemical Communications. |
| Location | Online |
| Category | Conferences - Seminars |
| Event Language | English |
We have been developing computational software towards assisting in the discovery of molecular materials with targeted structures and properties. While initially we have focused upon porous molecular materials, we will also address the ways in which our approach is generalisable to other molecular materials and their applications, including as organic semiconductors or for photocatalysis. Our evolutionary algorithm automates the assembly of
hypothetical molecules from a library of precursors. Our approach has already suggested promising targets that have been synthetically realised. We have also examined the application of both supervised machine learning and explainable graph neural networks for the rapid prediction of porous molecules’ properties. Finally, we have trained a model (the Materials Precursor Score, MPScore) to guide our predictions to select materials that have a high chance of being synthesisable in the laboratory. We will also discuss our experimental work to gather data for improved models.
Practical information
- General public
- Free
Organizer
- Andres M Bran, Rebecca Neeser, Yannick Calvino, Philippe Schwaller
Contact
- Andres M Bran, Rebecca Neeser, Yannick Calvino, Philippe Schwaller