Extended Data Fig. 1: Sampling efficiency compared to random selection two-way shooting TPS.
From: Machine-guided path sampling to discover mechanisms of molecular self-organization
Normalized autocorrelation function of the transition time tTP as a function of the number of Monte Carlo (MC) steps for TPS simulations on different ionic species, in which the shooting points were selected by the algorithm (red and green curves, independent runs) or by random uniform selection (orange and blue curve, independent runs). Each autocorrelation function was calculated over MC chains with a length of 100000 steps each. The decorrelation times of the Markov chains, defined as the points where the normalized autocorrelation functions reach the value e−1, are marked with dotted vertical lines in the same color as the respective autocorrelation function. Machine-guided sampling leads to decorrelation times of four MC steps in all cases, while for random uniform selection this value ranges between 20-60 steps depending on the ionic species.
