Supplementary Material

Supplementary material comprising Tables S1-S2 and additional figures. Table S1 summarizes the empirical force field parameters (masses, equilibrium bond lengths, and bond force constants) for the ten diatomic molecules used in this work. Table S2 reports energy-drift statistics for MAMD trajectories started at staggered activation times. The figures provide detailed test-set error analyses for the 3vR0, 3uR0, and DuR0 feature sets, representative examples of unstable 3uR0 energy behavior, illustrative input signals for the LSTM models, and high-resolution MAMD energy profiles for H2 and I2.