3 papers
cond-mat.soft2026
Progress toward a better BOCS: Systematic coarse-graining with local density potentials
Maria C. Lesniewski, Michael R. DeLyser, W. G. Noid
We describe version 5.0 of the Bottom-up Open-source Coarse-graining Software (BOCS) package. BOCS employs the force-matching variational principle to parameterize potentials for c…
cs.LG2026
Hessian Matching for Machine-Learned Coarse-Grained Molecular Dynamics
Sanya Murdeshwar, Sanjit Shashi, Kevin Bachelor +3
Coarse-grained (CG) molecular dynamics enables simulations of atomic systems such as biomolecules at timescales inaccessible to all-atom (AA) methods, but existing CG neural potent…
cond-mat.soft2025
Accurate coarse-graining of small organic molecules in melts and thin films using density-dependent potentials
Sayan Dutta, Maria C. Lesniewski, Muhammad Nawaz Qaisrani +3
Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic s…