To further validate the obtained BMSM models, the Chapman-Kolmogorov (CK) test was used to monitor the predictability of the BMSMs at longer timescale (kτ ) with respect to the simulated data (Supporting information, Figures ). Finally, coarse graining of the microstates into metastable states are performed applying spectral clustering (PCCA++) on the BMSM. Within the final stage of the workflow in Figure , the transition paths among the macrostates are studied using transition path theory (TPT) (see Supporting Information for implementation details). Briefly, in TPT the committor functions that encode the probability of transitioning from one state to another are computed to yield the flux. Assume that a network of reaction pathways (P ) from A to B consists of n vertices with associated edges (e) such that