jdrusso / msm_we

History-augmented Markov analysis of weighted ensemble trajectories.
https://msm-we.readthedocs.io
MIT License
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Detect overcorrection #41

Closed jdrusso closed 1 year ago

jdrusso commented 1 year ago

Sometimes, it appears that repeated restarting from poor models can drive the system to a higher-flux steady state

One heuristic for detecting this is "overccorrection" in the flux profiles -- i.e., it should start out higher near the source, and lower near the target, and flatten out. But, when these "bad restarts" happen, it seems to consistently drive the flux profile past flat, to higher near the target, and lower near the source.

We can detect this by doing a curve fit, and looking for when the slope is "wrong" in that way

codecov[bot] commented 1 year ago

Codecov Report

Merging #41 (1547aa4) into develop (69fd248) will decrease coverage by 0.31%. The diff coverage is 24.48%.

:exclamation: Current head 1547aa4 differs from pull request most recent head 1b7e5b8. Consider uploading reports for the commit 1b7e5b8 to get more accurate results

@@             Coverage Diff             @@
##           develop      #41      +/-   ##
===========================================
- Coverage    53.60%   53.29%   -0.31%     
===========================================
  Files           25       25              
  Lines         3871     3916      +45     
===========================================
+ Hits          2075     2087      +12     
- Misses        1796     1829      +33     
Impacted Files Coverage Δ
msm_we/_hamsm/_plotting.py 5.26% <0.00%> (-0.56%) :arrow_down:
msm_we/_hamsm/_analysis.py 35.61% <9.52%> (-1.56%) :arrow_down:
msm_we/_hamsm/_clustering.py 54.15% <100.00%> (+0.77%) :arrow_up:

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