STROBE Seminar Presents Prof. Peter Coveney, “Uncertainty Quantification for High-Dimensional Systems”
Date and Time: 8:00AM PT / 9:00AM MT / 11:00PM ET, Friday, December 6, 2024
Title: Uncertainty Quantification for High-Dimensional Systems – comparisons between physics-based and AI-driven approaches to real world applications in physics, chemistry, and life sciences
Presenter: Prof. Peter Coveney, Professor of Physical Chemistry, Honorary Professor of Computer Science, and Director of the Centre for Computational Science (CCS) and Associate Director of the Advanced Research Computing Centre at University College London (UCL). He is also Professor of Applied High Performance Computing at the University of Amsterdam (UvA) and Professor Adjunct at the Yale School of Medicine, Yale University.
Abstract: I will discuss the quantification of uncertainty in predictive models arising in physics-based models and models based on machine-learning. Applications will include predictions of the impact of pandemics, the design of advanced materials, discovery of new drugs and the behaviour of turbulent fluids. The curse of dimensionality has hitherto circumscribed the systematic study of more complex natural and artificial systems but the advent of scalable approaches is now starting to change things. A paradigm case which is widely used within the scientific community across all fields from physics and chemistry to materials, life and medical sciences is classical molecular dynamics. I will describe how we are now able to make global rankings of the sensitivity of quantities of interest to the many hundreds to thousands of parameters which are used in these models. In particular, we are able to rank the importance of all the interaction potential (force field) parameters. I will compare and contrast such approaches with the situation which pertains when attempts are made to replace these force fields with machine learned versions in the hope of making them more widely applicable.
Speaker Bio: Peter Coveney is a Professor of Physical Chemistry, Honorary Professor of Computer Science, and Director of the Centre for Computational Science (CCS) and Associate Director of the Advanced Research Computing Centre at University College London (UCL). He is also Professor of Applied High Performance Computing at the University of Amsterdam (UvA) and Professor Adjunct at the Yale School of Medicine, Yale University. He is a Fellow of the Royal Academy of Engineering and Member of Academia Europaea. Dr Coveney has made outstanding contributions across a wide range of scientific and engineering fields, including physics, chemistry, chemical engineering, materials, computer science, high performance computing and biomedicine, much of it harnessing the power of supercomputing to conduct original research at unprecedented space and time scales. He has shown influential leadership across these fields, manifested through running multiple initiatives and multi-partner interdisciplinary grants, in the UK, Europe and the US. In addition to his scientific writings and publications, he has published three books for the general reader, The Arrow of Time, Frontiers of Complexity and Virtual You.