Uncertainty estimations

[breimanntools]

Problem

CPP currently provides deterministic outputs without uncertainty estimates. See visualizations as in https://chemrxiv.org/engage/chemrxiv/article-details/686bd23dc1cb1ecda08876d2

This limits:

• trust in predictions
• decision-making
• integration into ProtXplain

Goal

Introduce uncertainty estimation for CPP-derived features.

Tasks

• Evaluate methods (bootstrap, variance, Bayesian approximations)
• Implement uncertainty estimation
• Integrate into CPP outputs
• Visualize uncertainty (optional)
• Document approach

Acceptance criteria

• Each feature includes uncertainty measure
• Method is reproducible and documentes