Table 1 Comparison of the simplified FP entropy estimator (FP), Stochastic Normalizing Flow (SNF), Hutchinson estimator (Hutch), and Brute-Force Jacobian evaluation (BFJacob)

From: Flow perturbation to accelerate Boltzmann sampling

Method

Jacobian calculation

Biased

Compute cost (# of passes)

FP

No

No

3

BFJacob

Yes

No

1 + D

Hutch

No

Yes

1 + N

SNF

Yes

No

1 + D

  1. The computational cost, measured in the number of passes through the flow ODE, includes generating a trajectory and computing its entropy. All methods require one forward pass to generate the trajectory. For entropy computation, the Simplified FP Entropy estimator requires two passes, SNF and BFJacob require D passes due to Jacobian evaluations, and the Hutchinson estimator requires N passes with N random variables for trace estimation.
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