3 papers
physics.chem-ph2025
Latent Spaces for Langevin Dynamics
Andy Bruce, Alexander Aghili, Razvan Marinescu +1
In the field of machine learning coarse-grained potentials in molecular dynamics, many propagators require that the effective Hamiltonian is quadratic in momentum, thus limiting th…
cs.LG2025
A Standardized Benchmark for Machine-Learned Molecular Dynamics using Weighted Ensemble Sampling
Alexander Aghili, Andy Bruce, Daniel Sabo +5
The rapid evolution of molecular dynamics (MD) methods, including machine-learned dynamics, has outpaced the development of standardized tools for method validation. Objective comp…
cs.LG2025
TICA-Based Free Energy Matching for Machine-Learned Molecular Dynamics
Alexander Aghili, Andy Bruce, Daniel Sabo +1
Molecular dynamics (MD) simulations provide atomistic insight into biomolecular systems but are often limited by high computational costs required to access long timescales. Coarse…