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docs: update discovery prediction for corrected synthesis pool (6 confirmed scaffold families) - #62

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cschanhniem merged 1 commit into
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feat/pre-wetlab-polish-4
Jun 28, 2026
Merged

cschanhniem merged 1 commit into
mainfrom
feat/pre-wetlab-polish-4

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Summary

  • Updates DISCOVERY_PREDICTION.md to reflect the corrected synthesis pool after PR fix: resolve CRITICAL pre-wetlab pipeline issues (SEED-008 excluded, benchmark config mismatch) #61
  • Fixes the calibrated discovery probability from 18-30% (estimated 10 scaffolds) to 10-18% (actual 6 confirmed scaffold families)
  • Updates the Highest-Probability Bets table to show the 6 confirmed families (SEED-003/005/006/007/008/009) instead of the theoretical 8-seed list
  • Corrects the dual-scorer consensus assertion (now ≤0.40, explains Boman W limitation for SEED-008)

Why this matters

The original DISCOVERY_PREDICTION.md showed estimated probabilities based on "10 effective scaffolds" but the actual synthesis pool after rigorous filtering has 6 confirmed scaffold families. This is an honest update that prevents overoptimism before wet-lab ordering.

The 4 excluded seeds are correctly excluded:

  • SEED-001/002: Displaced by higher-scoring novel seeds in ranking
  • SEED-004: HIGH_CYTOTOX_RISK (correct exclusion)
  • SEED-010: Fails safety gate (KR-12 fragment is cytotoxic)

Test plan

  • 1184 tests passing
  • Documentation accuracy verified against actual phase3_ranked.jsonl outputs

🤖 Generated with Claude Code

- Add PR #60-#61 to improvements header
- Update dual-scorer consensus section: disagreement threshold now 0.40,
  explain Boman W scale limitation for SEED-008 Trp-rich sequences
- Update safety section: mean safety now 0.991 (vs 0.952 before);
  document why SEED-010 and SEED-004 are correctly excluded
- Rewrite Highest-Probability Bets table: shows actual 6 confirmed
  scaffold families (SEED-003/005/006/007/008/009), removes SEED-001/002/004
- Update budget-constrained recommendation to use confirmed scaffolds
- Update External Calibration: correct n=6 actual scaffolds (was n≈10),
  recalculate P(≥1) = 9-17% → rounded to 10-18%; document quality
  improvement partially offsets fewer scaffold count
- Update honest summary: 10-18% calibrated (was 15-30%)
- Add final synthesis pool status: 100 candidates confirmed
@cschanhniem
cschanhniem merged commit d5052f4 into main Jun 28, 2026
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