Presentation

Computational High-Throughput Screening for Soft-Matter Materials
DescriptionAdvanced 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. To illustrate these aspects, I will model the passive translocation of small molecules across a phospholipid bilayer. Our systematic exploration generates predictions for more than 1 million small molecules, and connects key functional groups to the thermodynamic process. I will further outline recent results on using a deep generative adversarial architecture to backmap molecular configurations to the atomistic level.
SlidesPDF
TimeThursday, 8 July 202118:00 - 18:30 CEST
LocationMichel Mayor
Event Type
Minisymposium
Domains
CS and Math
Chemistry and Materials
Physics