Minor fixes

[sfluegel05]

Various minor fixes, including:

• creation of train/val split not filters for ids not present in test set instead of smiles not present in test set (data set should now be 2,000-3,000 entities larger)
  • (this was the cause of some classes not having 50 members across train/val/test sets)
• ChebiOverXPartial now also includes top_class into dataset instead of just subclasses
• requirements has been updated
• loss is now a package
• weighting for chebi50_v227 added
• model_kwargs are passed to model in evaluate_model()
• changed black version to 24.2.0 (same as used by lint)