I am just copying this issue from PyEMMA. Probably the text below is outdated though.
@fabian-paul , whenever you feel confident about the robustness of your rate matrix estimation, please commit a separate feature branch. We will include it in the 1.3 release (I will do the merge).
I suggest to do this as follows:
Add a new method to pyemma.msm.estimation. I'm not sure exactly what the input is in your case,
but I imagine something like
def rate_matrix(dtrajs, tau, use_connectivity=True, reversible=True)
"""Estimates a rate matrix from discrete trajectories by likelihood maximization at lag time tau.
Parameters
-------------
dtrajs : int-array or list of int-arrays
discrete trajectories
tau : int
lag time at which the likelihood is evaluated
use_connectivity : bool, optional, default=True
If true, only the rates with c_ij(1)+c_ji(1) > 0 will be estimated.
If false, all rates with c_ij(tau)+c_ji(tau) can be nonzero
reversible : bool, optional, default=True
If true, the estimated rate matrix is the maximum likelihood reversible rate matrix.
"""
This is a little different from the other estimation method in msm.estimation,
which do an elementary step (trajectories -> count matrix; count matrix -> transition matrix).
Perhaps the same can be done here, I am not sure.
Add a new property rate_matrix() to the EstimatedMSM object which calls
I am just copying this issue from PyEMMA. Probably the text below is outdated though.
@fabian-paul , whenever you feel confident about the robustness of your rate matrix estimation, please commit a separate feature branch. We will include it in the 1.3 release (I will do the merge).
I suggest to do this as follows:
Add a new method to pyemma.msm.estimation. I'm not sure exactly what the input is in your case, but I imagine something like
This is a little different from the other estimation method in msm.estimation, which do an elementary step (trajectories -> count matrix; count matrix -> transition matrix). Perhaps the same can be done here, I am not sure.
Add a new property rate_matrix() to the EstimatedMSM object which calls