We present a new non-adiabatic ring polymer molecular dynamics (NRPMD) method based on the spin mapping formalism, which we refer to as spin-mapping NRPMD (SM-NRPMD) approach. derive path-integral partition function expression using coherent state basis for electronic states and formalism nuclear degrees of freedom (DOFs). This provides an efficient sampling quantum statistics. Using basic prop...

Switching between different levels of resolution is essential for multiscale modeling, but restoring details at higher remains challenging. In our previous study, we have introduced deepBackmap, a deep neural-network-based approach to reverse-map equilibrated molecular structures condensed-phase systems. Our method combines data-driven and physics-based aspects, leading high-quality reconstruct...