Change DeepDDS and CASTER defaults and remove DeepDDS Softmax bug

[benedekrozemberczki]

Summary

Changing the DeepDDS and CASTER default hyperparamters. Also fixes a minor bug.

• [x] Unit tests provided for these changes
• [x] Documentation and docstrings added for these changes using the sphinx style

Changes

• Removes the softmax bug.
• Removes CASTER hardcoded hyperparameters.
• Changes the default hyperparameters to be aligned with ChemX paper.
• This also reduces the compute time on CI/CD.