kinoml

kinoml copied to clipboard

Dunbrack clusters

1

## Todos Add @jiayeguo's work on Dunbrack clusters.

t-kimber

running notebook with custom loss class for skorch.

1

## Description This PR focuses on how to use skorch (Pytorch + sklearn) package for training the machine learning models. Advantages: Cool features pre-implemented, e.g. - Built in cross-validation -...

t-kimber

## Description Start refactor of @pkiruba's [`kinmodel`](https://github.com/karanicolaslab/kinmodel) (first set of patches in [this fork](https://github.com/jaimergp/kinmodel)). ## Todos - [ ] Refactor scripts into library pieces and assemble the actual script as...

jaimergp