AI RESEARCH
Hessian Matching for Machine-Learned Coarse-Grained Molecular Dynamics
arXiv CS.LG
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ArXi:2605.12823v1 Announce Type: new 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 potentials trained via force matching capture only the gradient of the free-energy surface, leaving its curvature unconstrained. We