Regensburg 2022 – scientific programme

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SYES: Frontiers of Electronic-Structure Theory: Focus on Artificial Intelligence Applied to Real Materials

SYES 1: Frontiers of Electronic-Structure Theory: Focus on Artificial Intelligence Applied to Real Materials

SYES 1.5: Invited Talk

Thursday, September 8, 2022, 17:00–17:30, H1

Coarse graining for classical and quantum systems — •Cecilia Clementi — Freie Universität Berlin, Germany

The last years have seen an immense increase in high-throughput and high-resolution technologies for experimental observation as well as high-performance techniques to simulate molecular systems at a microscopic level, resulting in vast and ever-increasing amounts of high-dimensional data. However, experiments provide only a partial view of the molecular processes and are limited in their temporal and spatial resolution. On the other hand, simulations are still not able to completely characterize large and/or complex molecular processes over long timescales, thus leaving significant gaps in our ability to study these processes at a physically relevant scale. We present our efforts to bridge these gaps, by combining statistical physics with state-of-the-art machine-learning methods to design optimal coarse models for complex macromolecular systems. We derive simplified molecular models to reproduce the essential information contained both in microscopic simulation and experimental measurements.