Figure 5.
One-dimensional free energy projections generated from the VDE coordinate for a) true Brownian-dynamics simulations at different temperatures and b) fake trajectories generated by the VDE, trained at kBT = 1.5 × 104 Joules, with different scaling values, α, a proxy for temperature, within the Λ-layer. Although not a true one-to-one comparison, we find that free energy barriers (between regions 1, 2, and 3) are lowered, as expected, when temperature is increased within the Müller-Brown potential; however, free energies of transition (region 2) and boundary regions (beyond regions 1 or 3) of phase-space cannot be reproduced reliably. We note that the selected α values have not been rigorously fitted to best match the different values of kBT shown, but were instead evenly sampled over a fixed interval, in which similar dynamics to simulation are observed.