The ABCs of estimating Gaussians with structured precision matrices: information theory meets coarse grain modelling of nucleic acids

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• John H. Maddocks (EPFL - Ecole Polytechnique Fédérale de Lausanne)
• Monday 31 July 2023, 13:30-14:30
• Seminar Room 1, Newton Institute.

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USMW02 - Mathematical mechanical biology: old school and new school, methods and applications

The Ascona B-DNA Consortium (or ABC ) has generated very large data sets of molecular dynamics simulations of double stranded nucleic acids (or dsNA). Predictive Gaussian coarse-grain sequence-dependent models of dsNA can then be parametrised by fitting to statistics drawn from this training set data using Kullback-Leibler divergence (or relative entropy) as objective function. However the precision, or stiffness, matrices in these Gaussian models have very particular structures arising from the specifics of the application, e.g. block bandedness. I will focus on describing special features of the parameter fitting process for such structured Gaussians, which seem to be of interest beyond the specific application.

This talk is part of the Isaac Newton Institute Seminar Series series.

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