Skip to content

Add free energy plots using GMM models #121

@jeiros

Description

@jeiros

Hi,

I've found this paper which use Cross Validation and Gaussian Mixture Models to estimate Free Energy landscapes (they also compare them to other ways of estimating the densities), but apparently the GMM models are best for estimating the free energy values in the regions where data is sparse.

They've developed their code in matlab but I'm pretty sure it can be replicated using scikit learn's mixture package and CV utilities.

If I find time I can try to replicate that, I think it'd be a cool addition to msmexplorer.

Let me know if you have some thoughts on this :)

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions