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cs.LG2025
Hierarchical geometric deep learning enables scalable analysis of molecular dynamics
Zihan Pengmei, Spencer C. Guo, Chatipat Lorpaiboon +1
Molecular dynamics simulations can generate atomically detailed trajectories of complex systems, but analyzing these dynamics can be challenging when systems lack well-established…
cond-mat.stat-mech2025
An exact multiple-time-step variational formulation for the committor and the transition rate
Chatipat Lorpaiboon, Jonathan Weare, Aaron R. Dinner
For a transition between two stable states, the committor is the probability that the dynamics leads to one stable state before the other. It can be estimated from trajectory data…