2 papers
physics.chem-ph2025
Navigating Chemical Space: Multi-Level Bayesian Optimization with Hierarchical Coarse-Graining
Luis J. Walter, Tristan Bereau
Molecular discovery within the vast chemical space remains a significant challenge due to the immense number of possible molecules and limited scalability of conventional screening…
physics.chem-ph2024
Martignac: Computational workflows for reproducible, traceable, and composable coarse-grained Martini simulations
Tristan Bereau, Luis J. Walter, Joseph F. Rudzinski
Despite their wide use and far-reaching implications, molecular dynamics (MD) simulations suffer from a lack of both traceability and reproducibility. We introduce Martignac: compu…