Changelog¶
v2.0.0 - 03/16/2026¶
New Features:
- Adaptive per-transition probability threshold tuning to select the most informative transition-state samples
- Multi-CPU parallel analysis via configurable
n_workersparameter - Crash recovery with per-point checkpoint files; interrupted runs resume automatically
- Forward feature selection using thermodynamics-inspired interpretation free energy
- Built-in visualization functions:
plot_feature_importance,plot_importance_heatmap,plot_unfaithfulness_curve,plot_point_variability transition_summaryanddominant_featureresult analysis helpers- Support for numeric, angular, and sin/cos feature types
- Configurable
prob_threshold_minfloor for probability thresholds keep_checkpointsparameter to control per-point result file retention
Improvements:
- Rewritten README with quick-start example, parameter table, and citation block
- Expanded documentation with detailed usage guide, model script format, and visualization reference
- Added CITATION.cff for standardized citation metadata
v1.0.0 - 07/31/2025¶
Improvement:
- MDTerp published