{"data":{"kind":"file","path":"README.md","version_id":"k0frc4tghjde3i2s428zvy2s","entry":{"name":"README.md","path":"README.md","is_directory":false,"size":968,"modified_at":"2026-05-11T14:32:11.719000","content_hash":"119e3d9ac56d99c9abf69a59db18e315128e72856ba435af33a43cc6c9449641"},"entries":[],"content":"# science-sim-chem\n\nChemistry Science Sim field environment for in-silico compound and reaction screening.\n\n## Tool Loop\n\n```text\ninspect_problem(target_id)\nlist_candidate_compounds()\nrank_compounds()\nrun_reaction_screen(compound_id)\ncompare_compounds(compound_ids)\nsubmit_decision(compound_id, decision, expected_yield, expected_selectivity, toxicity_risk)\n```\n\n`rank_compounds()` is a noisy prior-based screen. `run_reaction_screen()` exposes measured yield, selectivity, and toxicity for final decisions.\n\nDecision values:\n\n- `select_for_application` when the measured compound clears yield, selectivity, toxicity, and budget constraints.\n- `select_as_research_lead` for high-option-value active-learning candidates that are not necessarily application-ready.\n- `reject` when measured evidence rules out the available candidates.\n\nThe reward includes a hard-constraint score so application selections that violate the chemistry envelope cannot receive full credit.\n","encoding":"utf-8","truncated":false,"total_bytes":968},"status":null}