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Two observations suggesting that we need an uncertainty propagation option that's much faster than Monte Carlo:
- in the current PDA tutorial, the running of the ensemble analysis before and after PDA…
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Given some behavior, $f_i$, and set of inputs into $f_i$ that fall within the performance mode envelope, $E_i$, if we update, modify, or change $f_i$ to a different behavior $f_j$, how distinct or sim…
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### What happened + What you expected to happen
Training with MBMPO using multiple workers gives the following error:
`(MBMPOTrainer pid=98221) next_obs_batch = self.model.predict_model_batches(…
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While writing the code as per the [User's Guide](https://isicle.readthedocs.io/en/latest/user_guide/NMR.html) for NMR Chemical Shift Calculation in CREST Conformational Ensembles , there is a runtime…
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Files from https://acs.figshare.com/articles/dataset/Small_Molecule_Solvation_Free_Energy_Enhanced_Conformational_Sampling_Using_Expanded_Ensemble_Molecular_Dynamics_Simulation/2615170 have some issue…
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The paper mentions the following:
The following algorithms were used: Synthetic Minority Oversampling Technique (SMOTE) (over-sampling), RandomUnderSampling (under-sampling) and BalanceCascade (e…
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I guess I am volunteering to add these (unless in some case other people feel like they know it better).
* We introduced alchemical metadynamics, allowing one to treat the alchemical variable as a …
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Hi,
First of all congrats for this new version! This is very easy to use and also fast (fast enough on laptop CPU).
As far as speaker_reference / voice to mimic is concerned what do you advise r…
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Add support for Raw data in `SimulationTimeSeries`-plugin in `webviz/plugins/_simulation_time_series/ `
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As of now the plugin does not handle support for Raw data sampling, as a lot of functi…
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Currently, the repack function uses the SpinLabel.sample() method to sample new label conformations. This method always samples from the underlying rotamer library and not the current state of Rotamer…