Changelog

Breaking Changes

• Search algorithms separated from Tree: Removed Tree._expand_multiple_nodes and Tree._expand_node internal methods. Search algorithms now live in synplan/mcts/algorithm.py as separate strategy classes.
• Evaluation system refactored: Replaced NodeScore with RDKitScore class. Evaluation functions unified through EvaluationService. Configuration now uses evaluation_function parameter with backward compatibility.
• Tree config changes: New required parameters added (algorithm, search_strategy, ucb_type, c_ucb, backprop_type, evaluation_agg, epsilon, beam_width, normalize_scores, stop_at_first, enable_pruning). Old configs may need updates.

Added

• New search algorithms module (synplan/mcts/algorithm.py): UCT, NestedMonteCarlo, LazyNestedMonteCarlo, Beam, BestFirst, BreadthFirst
• RDKit evaluation utilities (synplan/chem/rdkit_utils.py): RDKitScore class for molecular scoring
• Parallel utilities (synplan/utils/parallel.py): Parallel processing helpers
• Algorithm unit tests (tests/unit/mcts/test_algorithm.py)
• GUI/CLI improvements: Updated interfaces for better usability

Performance Improvements

• Parallel building blocks loading: Added parallel loading of building blocks

Changed

• Evaluation system: Unified node evaluation through EvaluationService, consistent value aggregation
• Tree architecture: Search logic separated from tree structure for better modularity
• Configuration files: Updated configs/planning.yaml and configs/tuning.yaml with new parameters
• Docker: Simplified Dockerfiles and build workflows
• Tutorials: Updated all tutorial notebooks and user guide