Transferable Generative Models Bridge Femtosecond to Nanosecond Time-Step Molecular Dynamics
Transferable Implicit Transfer Operators (TITO) is a deep generative model that accelerates molecular dynamics by four orders of magnitude across femtosecond to nanosecond timescales. Instead of step-by-step integration, TITO learns effective long-lag dynamics directly from data, allowing for quantitative characterization of equilibrium and relaxation processes previously inaccessible due to time constraints.