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Msm submodels #39

Merged
merged 27 commits into from
Jan 24, 2020
Merged

Msm submodels #39

merged 27 commits into from
Jan 24, 2020

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clonker
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@clonker clonker commented Jan 20, 2020

Refactored MSMs so that the count model can create submodels, there is no more active set and no pre-selection of the largest connected set.
A consequence of this is that the ML-MSM estimator takes either an estimated count model (ie with dtraj statistics) or a count matrix for estimation.

Count models require only a count matrix to be constructed and MSMs only require a transition matrix to be constructed.

This PR is currently failing and WIP because of the lack of a consistent implementation in the HMSM case.

@clonker clonker mentioned this pull request Jan 20, 2020
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codecov bot commented Jan 22, 2020

Codecov Report

Merging #39 into master will decrease coverage by 0.29%.
The diff coverage is 90.68%.

Impacted file tree graph

@@            Coverage Diff            @@
##           master      #39     +/-   ##
=========================================
- Coverage   83.97%   83.67%   -0.3%     
=========================================
  Files          69       68      -1     
  Lines        4704     4620     -84     
=========================================
- Hits         3950     3866     -84     
  Misses        754      754
Impacted Files Coverage Δ
sktime/markovprocess/koopman_reweighted_msm.py 39.39% <0%> (ø) ⬆️
sktime/markovprocess/bayesian_msm.py 100% <100%> (ø) ⬆️
sktime/clustering/kmeans.py 93.51% <100%> (ø) ⬆️
...ovprocess/bhmm/estimators/_tmatrix_disconnected.py 86.8% <100%> (ø) ⬆️
sktime/markovprocess/bhmm/init/discrete.py 92.92% <100%> (ø) ⬆️
sktime/markovprocess/__init__.py 100% <100%> (ø) ⬆️
sktime/markovprocess/util.py 95.45% <100%> (+1.7%) ⬆️
sktime/base.py 92.24% <100%> (-0.49%) ⬇️
sktime/markovprocess/reactive_flux.py 93.28% <100%> (ø) ⬆️
sktime/markovprocess/pcca.py 98.21% <100%> (ø) ⬆️
... and 17 more

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@clonker clonker merged commit 8f4f396 into deeptime-ml:master Jan 24, 2020
@clonker clonker deleted the msm_submodels branch January 24, 2020 15:19
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2 participants