v0.3.0

What's New

Documentation Site

• Launched documentation at https://hfooladi.github.io/molax/
• Core concepts guide explaining the batch-once-then-mask pattern (~400x speedup)
• Full API reference with mkdocstrings

Calibration Metrics

• expected_calibration_error for measuring uncertainty quality
• compute_calibration_curve for calibration analysis
• negative_log_likelihood metric
• TemperatureScaling for post-hoc calibration
• Visualization tools: plot_reliability_diagram, plot_calibration_comparison, create_calibration_report

Infrastructure

• Migrated to uv for faster package management
• CI/CD workflows now use astral-sh/setup-uv@v5
• Automated docs deployment to GitHub Pages

Installation

git clone https://github.com/HFooladi/molax
cd molax
uv pip install -e .

Full Changelog

v0.2.0...v0.3.0