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DTSTART:19700329T020000
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DTSTAMP:20251005T165945
UID:ee769fd8-a1fb-11f0-bb1e-000e0c3db68b
SUMMARY:ESPResSo Summer School: Dr. Tristan Bereau
DESCRIPTION:Machine learning in multiscale modeling for molecular discovery and backmapping\n \nAdvanced statistical methods are rapidly impregnating many scientific fields, offering new perspectives on long-standing problems. In materials science, data-driven methods are already bearing fruit in various disciplines, such as hard condensed matter or inorganic chemistry, while comparatively little has happened in soft matter. I will describe how we use multiscale simulations to leverage data-driven methods in soft matter. We aim at establishing structure-property relationships for complex thermodynamic processes across the chemical space of small molecules. Akin to screening experiments, we devise a high-throughput coarse-grained simulation framework. Coarse-graining is an appealing screening strategy for two main reasons: it significantly reduces the size of chemical space and it can suggest a low-dimensional representation of the structure-property relationship. I will describe a biological application of our methodology that led to the discovery of in vivo active compounds. Finally, I will focus on the problem of backmapping, i.e., reconstructing atomistic details from coarse-grained representations. I will present a generative approach conditional on the coarse-grained degrees of freedom.
DTSTART;TZID=Europe/Berlin:20251008T090000
DTEND;TZID=Europe/Berlin:20251008T103000
LOCATION:ICP, , Seminarraum 1.079, Allmandring 3, 70569  Vaihingen 
URL;VALUE=URI:https://www.icp.uni-stuttgart.de/news/events/ESPResSo-Summer-School-Dr.-Tristan-Bereau/
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