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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_workers parameter
  • 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_summary and dominant_feature result analysis helpers
  • Support for numeric, angular, and sin/cos feature types
  • Configurable prob_threshold_min floor for probability thresholds
  • keep_checkpoints parameter 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