Computational Modelling of Nature-Inspired Sustainable Materials

This seminar will discuss how computational chemistry is being accelerated by artificial intelligence. Specifically, machine learning is impacting the prediction of chemical properties, the discovery of new molecules, and the ability to accelerate large-scale materials simulations. In our research at the MMLab, we take advantage of this new paradigm to design and simulate nature-inspired materials from biomass waste, targeting applications in self-healing infrastructure, precision agriculture, and energy harvesting and storage.

However, the rapid increase in AI-driven applications has an associated environmental impact, largely due to the significant energy consumption required for training and running complex models. As AI utilization grows, so does the need for greener computing. We are developing more efficient ways to encode the structure of molecules into machine-readable formats that are still understandable by computers but allow machine learning models to reduce the use of computational resources. This approach promotes energy efficiency and democratises the use of AI to resource-constrained devices, without compromising performance.

This event is part of the King’s Institute for Artificial Intelligence’s AI Frontiers series.

Meet the speaker

Dr Francisco J. Martin-Martinez is a Senior Lecturer in Chemistry at King's College London, where he leads the MMLab, a multidisciplinary research group focused on designing nature-inspired and biobased materials using computational chemistry, multiscale modeling, and AI. His research explores biomass sources like lignin, cellulose or chitin for applications ranging from precision agriculture to self-healing infrastructure materials. He earned his PhD in Theoretical and Computational Chemistry from the University of Granada and subsequently held research positions at the Vrije Universiteit Brussel and as a Research Scientist at the Massachusetts Institute of Technology (MIT). Before joining King's, he was a lecturer at Swansea University. In 2022, he was recognized as a Google Cloud Research Innovator.