research A simple approach to rotationally invariant machine learning of a vector quantity # machine learning # vector rotation # dipole moment # polarizability A descriptor is all you need: accurate machine learning of nonadiabatic coupling vectors # machine learning # nonadiabatic couplings # descriptor # surface hopping Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics # machine learning # nonadiabatic molecular dynamics # surface hopping # curvature-driven schemes fun Study of naphthalene access pathways to cytochrome P450 1A2 # molecular dynamics Photodissociation of vinyl bromide: a nonadiabatic molecular dynamics and machine learning study # nonadiabatic molecular dynamics # surface hopping
