Add Recursive Self Aggregation (RSA) algorithm - #190
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April 1, 2026 21:59
- Add RSA parameters (useRsa, rsaMode, rsaN, rsaK, rsaT) to sendMessageToServer - Add RSA parameters to handleComputeFlaskAI for compute-reaction-from action - Include RSA settings in dependency arrays for React hooks - Ensures RSA mode is sent when clicking 'How do I make this?' on nodes
- Route to AI-based retrosynthesis when RSA enabled or config file missing - Create root node for AI-based path (matching template-based behavior) - Support both standard one-shot and RSA modes from initial compute action - Maintain backward compatibility with template-based when config exists - Fix import for smiles_to_html from correct module (molecule_naming)
- Add os import at module level in both ai.py and template.py - Check if config file exists before attempting template expansion - Gracefully skip template search with info message when config unavailable - Prevent FileNotFoundError when /data/config.yml doesn't exist - Allow AI-based retrosynthesis to complete without template dependency - Production-ready: works with or without AiZynthFinder config
- Auto-detect WebSocket URL from request host header and protocol - Use wss:// for HTTPS requests, ws:// for HTTP requests - Support VS Code port forwarding (e.g., localhost:8003 -> ws://localhost:8003/ws) - Remove hardcoded localhost:8001 default - Maintain backward compatibility with WS_SERVER environment variable - Production-ready: works for local dev, port forwarding, and HTTPS hosting
…osals, inject into all prompts - Update system prompt to prevent redundant database queries
Bug: Proposals were using user_prompt instead of user_prompt_with_rag Result: Database queried N times instead of 1 (once per proposal) Fix: Use user_prompt_with_rag for proposal tasks (safe for standalone/RAG/non-RSA)
RAG mode: Query once, inject results, then remove tool (1 query total) Standalone mode: Remove tool entirely (0 queries) Non-RSA: Unaffected (tool remains available) Changes only within RSA block (lines 144-404)
Show summary of retrieved reactions in reasoning panel: - First 5 reactions with names and components - Reactants and products for each - Confirmation that results are injected into prompts
Created rsa_algorithm.py with run_rsa_loop() and refactored retrosynthesis to use it.
- Implement parallel execution for Stage 1 proposals using asyncio.gather() - Add runner_factory parameter to create independent runner instances - Add validation to filter proposals/aggregations with empty reactants - Default to parallel mode (parallel=True) with fallback to sequential - Retrosynthesis now creates independent runners for parallel execution
Aggregations within each stage run in parallel. Barriers enforce sequential stage progression.
This was referenced Apr 3, 2026
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Closing to create fresh PR with generic RSA implementation in ChARGe repo. |
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Summary
Implement parallel Recursive Self-Aggregation (RSA) algorithm for retrosynthesis with AI-based/template-based routing and UI controls
File-by-file changes:
Related PRs
This PR depends on:
All three PRs must be merged together for RSA functionality to work.