Putting in the pieces to finish a sensible training set up

[wiederm]

Description

This PR aims to put together the training pipeline. We can train with Lightning already, but we haven't though much about regularization and the best way to subtract atomic self-energies. This PR will put everything together and provide results for training on QM9.

Todos

• [x] Resolve all warnings
• [x] Transformation pipeline for regularization and self-energies (PR https://github.com/choderalab/modelforge/pull/63)
• [x] Provide training script and trained models on QM9

Status

• [ ] Ready to go

[codecov-commenter]

Codecov Report

Merging #59 (d86c8ca) into main (ed63a24) will decrease coverage by 1.98%. The diff coverage is 91.20%.

Additional details and impacted files