By Jean-Noël Grad
The ESPResSo summer school is a CECAM flagship school organized every year by the Institute for Computational Physics at the University of Stuttgart to train students and scientists in simulation software for soft matter physics and foster synergies between simulation experts and experimentalists. The 2025 edition focused on coarse-graining and machine learning methods. The event attracted 63 attendees and featured 14 talks and 18 posters. Lectures introduced the audience to particle-based simulations, long-range solvers for electrostatics, machine learning descriptors, machine-learned effective potentials, reinforcement learning, coarse-graining techniques, and the lattice-Boltzmann method. In hands-on sessions, participants learned to use ESPResSo and machine learning to simulate complex systems that resolve different time- or length-scales. Field experts shared their experience in coarse-graining and machine learning techniques to automatically transform atomistic descriptions of molecules into coarse-grained descriptions and vice-versa, accelerate the discovery of drug targets with low-dimensional representations of structure-property relationships, and train neural networks on a combination of molecular dynamics simulation data and experimental data.
The conference contributions have been collected into this book of abstracts. The talk slides can be obtained from the event website in the “Documents” tab, and recorded lectures are available on the YouTube channel ESPResSo Simulation Package.
