BiophysicsThe Journal of Chemical PhysicsPeer-reviewed
Active subspace learning for coarse-grained molecular dynamics
Anna Wojnar, Stephen Pankavich, Alexander J. Pak
This paper introduces ASCG, a framework for coarse-graining molecular dynamics that learns reduced variables from atomistic simulations, achieving accurate free energy surfaces and faster timesteps with less training data.
DOI 10.1063/5.0316662