Uncertainty aware models

[yuanqing-wang]

Description

Mean-field variational inference on the parameter space for energy and force uncertainty.

Todos

Notable points that this PR has either accomplished or will accomplish.

• Add functionalities to convert regular models into pyro.nn.Module
• Add training and inference scripts.

Questions

• Question1

Status

• Ready to go

[codecov-commenter]

Codecov Report

Merging #66 (4f2985a) into main (1c8eee9) will decrease coverage by 0.37%.
The diff coverage is 0.00%.

Additional details and impacted files

[wiederm]

Hi @yuanqing-wang , what is the status of this PR?

[yuanqing-wang]

@wiederm so that was actually all the code you need to make it Bayesian, I think. let me add tests and deployment scripts.

[yuanqing-wang]

Added a test script that shows how to run variational inference with this basic Bayesian model.

[wiederm]

@yuanqing-wang , I have fixed the imports in the test and merged main. The test is still failing with a pyro error --- could you take a look at this please?

[yuanqing-wang]

hmm it was passing before. now the passing of arguments is a bit confusing. let me look into this.