DERI Seminar with Prof Kim Jelfs, Professor of Computational Materials Chemistry, Imperial College London
When: Thursday, October 16, 2025, 11:00 AM - 12:00 PM
Where: Hybrid
Do join us on Thursday 16th October at 11am. We will be joined by Prof Kim Jelfs, Professor of Computational Materials Chemistry in the Dept of Chemistry at Imperial College London.
Prof Jelfs will be joining us in the DERI basement, If you want to attend in-person then please reserve a ticket on Eventbrite, spaces are limited! A sandwich lunch will be served after the seminar, so do stay and network afterwards.
If you cannot join in-person then join us online – teams link at the foot of this page
Title: Remembering the lab in computational molecular material discovery
Abstract: 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. Our EPSRC AI hub for Chemistry’s (AIchemy) goals and research will also be discussed
Bio: Prof. Kim Jelfs is a Professor of Computational Materials Chemistry in the Department of Chemistry at Imperial College. Her group specialises in the use of computer simulations and artificial intelligence to assist in the discovery of supramolecular materials, particularly porous materials and organic electronics, working closely with experimental collaborators. Kim was awarded a 2018 Royal Society of Chemistry Harrison-Meldola Memorial Prize, a 2019 Philip Leverhulme Prize in Chemistry, was the 2022 Blavatnik Awards Laureate in Chemistry, and a 2025 Royal Society of Chemistry Corday-Morgan Prize, and previously held an European Research Council Starting Grant. She is co-Director of the EPSRC AI hub for Chemistry (AIchemy), co-Director of the Institute for Digital Molecular Design and Fabrication at Imperial and an Associate Editor for Chemical Communications.
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