search

choderalab / mtenn

Modular Training and Evaluation of Neural Networks
MIT License
5 stars 1 forks source link

Rework structure #1

Closed yuanqing-wang closed 2 years ago

yuanqing-wang commented 2 years ago

Description

Provide a brief description of the PR's purpose here.

Todos

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

Questions

Status

yuanqing-wang commented 2 years ago

I generally agree with the structure @jchodera has proposed but I would be careful trying to provide abstractions for training / dataset partitioning / evaluating. These components might look drastically different from experient to experiment and I think it would make sense to leave these in the scirpts to avoid over-energineering.

jchodera commented 2 years ago

There's no need to refactor everything at once, either! Simplifying/streamlining the components that are most critical right now is all that is needed, and the approach can be gradual and iterative.

kaminow commented 2 years ago

@jchodera @yuanqing-wang I think I've implemented the structure you're talking about, and I've updated the README to show how the new interface is used. I haven't done anything with data yet, but I've written a torch Dataset subclass for the SPICE DES370K dataset elsewhere that I can add in eg an mtenn.datasets submodule.

yuanqing-wang commented 2 years ago

Looks great. Thanks!

yuanqing-wang commented 2 years ago

I think this looks great!