3 papers
cond-mat.soft2026
ESPResSo++: A Fast and Extensible Molecular Simulation Package for Coarse-Grained Models
Zhen-Hao Xu, James Vance, Nikita Tretyakov +9
ESPResSo++ is an open-source software package for molecular dynamics (MD) simulations with a particular emphasis on coarse-grained (CG) models of soft matter systems. Written in C+…
cs.PF2025
A high-performance and portable implementation of the SISSO method for CPUs and GPUs
Sebastian Eibl, Yi Yao, Matthias Scheffler +3
SISSO (sure-independence screening and sparsifying operator) is an artificial intelligence (AI) method based on symbolic regression and compressed sensing widely used in materials…
cond-mat.mtrl-sci2024
Roadmap on Data-Centric Materials Science
Stefan Bauer, Peter Benner, Tristan Bereau +58
Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, h…