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### Describe the workflow you want to enable
It would be nice if we could control how random indices are created with groups in BaggingRegressor. As far as I can tell, BaggingRegressor will select su…
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Hi,
I am trying to use the `BaggingRegressor` model, with shallow estimators, on a small dataset, for which the LBFGS optimizer usually gives good results with a single estimator. However I see th…
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Hi,
is it possible to have the [ENERGY](https://www.plumed.org/doc-master/user-doc/html/_e_n_e_r_g_y.html) collective variable implemented, so that it can be biased with plumed?
I would love to be a…
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This is a great work! When I use it on my own dataset, it performs well when evaluating accuracy by using accuracy_loss. However, I'm wondering if it can evaluate precision or recall unbiasedly as wel…
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Hi,
I´m currently running some CREST runs with a non covalently bound complex made up of two molecules (currently both neutral)
As the molecules separate during a default CREST run I´m using th…
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Hi,
I have a model for which I am using emcee to sample three parameters.
I have trouble getting good acceptance ratio. I have increased the number of walkers to 2000 and still have the same problem.…
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Hello,
I ran a bunch of TIS calculations for my system and now I need to run TPS for the same system starting from some of the transition paths generated earlier by TIS. I redefine my network and m…
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Internally, we've run into a case where I would like to implement predict_pareto_front for rf.
Looking at how we do that for PLS, it makes use of a BASF-internal helper package that has dependencies…
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### Code status
Active
### Tool name
Neat Tool
### Tool abbreviation
NT
### Tool author(s)
Kathryn Doering, Jane Doe
### Tool maintainer
Kathryn Doering
### Contact
fisheries.toolbox@noaa.g…