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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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A basic coherence sorting has been implemented. This improves the highest frequency estimates at for example IAK34, but there are still some issues with phase, and a few bad periods in aurora that ar…
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**In broad terms, what are you trying to do?**
Calculate binding free energies using expanded ensemble simulations, AWH, or potentially simple "array of lambda" simulations. Hamiltonian replic…
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It would be nice to have some integrated tools for model inspection and feature importance (FI). Below are some links to resources and what's available in scikit learn.
Scikit learn exposes a numbe…
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Once #379 is merged, there are still improvements that can be made to the use of streams to improve performance through the use of streams, within a single simulation and when used as part of an ensem…
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As discussed at today's joint meeting, there is currently no option for vertical localization in JEDI-based LETKF. [You can see more details here](https://jointcenterforsatellitedataassimilation-jedi-…
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The Theory working group has been automating forecasts in a machine learning framework. Forecasts fit with linear regression, LASSO regression, random forest, and bagged multi-layer perceptron (a neur…
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Issue to collect material and input on adding categorical feature support, and summarizing discussion from various locations. For discussion.
### Aim
It has been requested a number of times to a…
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As discussed off-line in various contexts. There is a need for consumers to have access to selected configuration elements, alias-lists, etc which is typically stored in various configuration elements…
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Overall, very thorough but not too overwhelming. I appreciate the learning objectives at the outset and I feel that they align well with the content provided. I also appreciate that the code snippets …