================================================================================
POLYMER DISCOVERY PIPELINE - EXECUTION LOG
================================================================================

Document Type: Raw Execution Record
Purpose: Ground Truth Tool Execution Log
Created: 2024-12-22 14:37:00 UTC
Story ID: polymer-discovery-pipeline
Target Requirement: Tg > 180°C (automotive under-hood application)

================================================================================

[ENTRY #1] 2024-12-22 14:37:15.231 UTC
Tool: world_dataset_query
Server: 192.168.1.185:9010
Dataset: radonpy
Query: SELECT monomer_ID, smiles FROM radonpy WHERE monomer_ID LIKE 'PI%' AND smiles LIKE '%c1ccc%'

OUTPUT:
--------
Rows: 612
Columns: [monomer_ID, smiles]
Execution Time: 69.1 ms
Cached: false

Sample Results (10 structures selected):
PI82: *C(C*)c1ccccc1
PI132: *C(C*)c1ccc(cc1)c1ccccc1
PI137: *C(C*)c1ccc(cc1)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
PI173: *C(C*)c1ccc(cc1)C(=O)c1ccccc1
PI213: *C(C*)(c1ccccc1)C
PI215: *C(C(*)(F)F)(c1ccccc1)F
PI472: *CC(*)C(=O)Oc1ccc(-c2ccccc2)cc1
PI685: *c1ccc(N2C(=O)c3cc4C(=O)N(*)C(=O)c4cc3C2=O)cc1
PI828: *c1ccc(*)cc1
PI914: *c1ccc(*)s1

Status: SUCCESS
========================================================================

[ENTRY #2] 2024-12-22 14:38:22.445 UTC
Tool: ai_predict
Service: PolyNC
Version: 1.3.0
Port: 5102
Model: T5ForConditionalGeneration
Server: 192.168.1.185:9000
PID: 4116

INPUT:
--------
smiles: *C(C*)c1ccccc1
property: Tg

OUTPUT:
--------
predicted_value: 119.85
units: celsius
computation_time_ms: 567
from_cache: false
in_training_range: true
warnings: []

Status: SUCCESS
========================================================================

[ENTRY #3] 2024-12-22 14:38:23.018 UTC
Tool: ai_predict
Service: PolyNC
Version: 1.3.0
Port: 5102

INPUT:
--------
smiles: *C(C*)c1ccc(cc1)c1ccccc1
property: Tg

OUTPUT:
--------
predicted_value: 119.85
units: celsius
computation_time_ms: 573
from_cache: false
in_training_range: true
warnings: []

Status: SUCCESS
========================================================================

[ENTRY #4] 2024-12-22 14:38:23.598 UTC
Tool: ai_predict
Service: PolyNC
Version: 1.3.0
Port: 5102

INPUT:
--------
smiles: *C(C*)c1ccc(cc1)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
property: Tg

OUTPUT:
--------
predicted_value: -17.15
units: celsius
computation_time_ms: 598
from_cache: false
in_training_range: true
warnings: []

Status: SUCCESS
========================================================================

[ENTRY #5] 2024-12-22 14:38:24.203 UTC
Tool: ai_predict
Service: PolyNC
Version: 1.3.0
Port: 5102

INPUT:
--------
smiles: *C(C*)c1ccc(cc1)C(=O)c1ccccc1
property: Tg

OUTPUT:
--------
predicted_value: 121.85
units: celsius
computation_time_ms: 605
from_cache: false
in_training_range: true
warnings: []

Status: SUCCESS
========================================================================

[ENTRY #6] 2024-12-22 14:38:24.815 UTC
Tool: ai_predict
Service: PolyNC
Version: 1.3.0
Port: 5102

INPUT:
--------
smiles: *C(C*)(c1ccccc1)C
property: Tg

OUTPUT:
--------
predicted_value: 145.85
units: celsius
computation_time_ms: 612
from_cache: false
in_training_range: true
warnings: []

Status: SUCCESS
========================================================================

[ENTRY #7] 2024-12-22 14:38:25.434 UTC
Tool: ai_predict
Service: PolyNC
Version: 1.3.0
Port: 5102

INPUT:
--------
smiles: *C(C(*)(F)F)(c1ccccc1)F
property: Tg

OUTPUT:
--------
predicted_value: 149.85
units: celsius
computation_time_ms: 619
from_cache: false
in_training_range: true
warnings: []

Status: SUCCESS
========================================================================

[ENTRY #8] 2024-12-22 14:38:26.059 UTC
Tool: ai_predict
Service: PolyNC
Version: 1.3.0
Port: 5102

INPUT:
--------
smiles: *CC(*)C(=O)Oc1ccc(-c2ccccc2)cc1
property: Tg

OUTPUT:
--------
predicted_value: 119.85
units: celsius
computation_time_ms: 625
from_cache: false
in_training_range: true
warnings: []

Status: SUCCESS
========================================================================

[ENTRY #9] 2024-12-22 14:38:26.691 UTC
Tool: ai_predict
Service: PolyNC
Version: 1.3.0
Port: 5102

INPUT:
--------
smiles: *c1ccc(N2C(=O)c3cc4C(=O)N(*)C(=O)c4cc3C2=O)cc1
property: Tg

OUTPUT:
--------
predicted_value: 243.0
units: celsius
computation_time_ms: 632
from_cache: false
in_training_range: true
warnings: []

Status: SUCCESS
========================================================================

[ENTRY #10] 2024-12-22 14:38:27.329 UTC
Tool: ai_predict
Service: PolyNC
Version: 1.3.0
Port: 5102

INPUT:
--------
smiles: *c1ccc(*)cc1
property: Tg

OUTPUT:
--------
predicted_value: 116.85
units: celsius
computation_time_ms: 638
from_cache: false
in_training_range: true
warnings: []

Status: SUCCESS
========================================================================

[ENTRY #11] 2024-12-22 14:38:27.974 UTC
Tool: ai_predict
Service: PolyNC
Version: 1.3.0
Port: 5102

INPUT:
--------
smiles: *c1ccc(*)s1
property: Tg

OUTPUT:
--------
predicted_value: 91.85
units: celsius
computation_time_ms: 645
from_cache: false
in_training_range: true
warnings: []

Status: SUCCESS
========================================================================

[ENTRY #12] 2024-12-22 14:39:15.448 UTC
Selection: PI685 (Tg = 243.0°C exceeds 180°C requirement by 63°C)
SMILES: *c1ccc(N2C(=O)c3cc4C(=O)N(*)C(=O)c4cc3C2=O)cc1
========================================================================

[ENTRY #13] 2024-12-22 14:39:45.782 UTC
Tool: calculate_molecular_weight
Category: Chemistry (RDKit)

INPUT:
--------
smiles: *c1ccc(N2C(=O)c3cc4C(=O)N(*)C(=O)c4cc3C2=O)cc1

OUTPUT:
--------
molecular_weight: 290.23
units: g/mol
execution_time_ms: 12.4

Status: SUCCESS
========================================================================

[ENTRY #14] 2024-12-22 14:39:46.015 UTC
Tool: count_aromatic_rings
Category: Chemistry (RDKit)

INPUT:
--------
smiles: *c1ccc(N2C(=O)c3cc4C(=O)N(*)C(=O)c4cc3C2=O)cc1

OUTPUT:
--------
aromatic_rings: 4
execution_time_ms: 8.7

Status: SUCCESS
========================================================================

[ENTRY #15] 2024-12-22 14:39:46.198 UTC
Tool: count_rotatable_bonds
Category: Chemistry (RDKit)

INPUT:
--------
smiles: *c1ccc(N2C(=O)c3cc4C(=O)N(*)C(=O)c4cc3C2=O)cc1

OUTPUT:
--------
rotatable_bonds: 1
execution_time_ms: 9.1

Status: SUCCESS
========================================================================

[ENTRY #16] 2024-12-22 14:39:46.427 UTC
Tool: calculate_similarity
Category: Chemistry (RDKit)
Method: Tanimoto (Morgan fingerprints)

INPUT:
--------
smiles1: *c1ccc(N2C(=O)c3cc4C(=O)N(*)C(=O)c4cc3C2=O)cc1
smiles2: CC(C)(c1ccc(O)cc1)c1ccc(O)cc1

OUTPUT:
--------
tanimoto_similarity: 0.1414
similarity_percent: 14.14
execution_time_ms: 15.3

Status: SUCCESS
========================================================================

[ENTRY #17] 2024-12-22 14:40:22.651 UTC
Tool: box_behnken
Category: Data Science (Design of Experiments)

INPUT:
--------
factors: 3
center_runs: 3

OUTPUT:
--------
design_matrix_shape: [15, 3]
runs: 15
edge_points: 12
center_replicates: 3
execution_time_ms: 23.7

Design Matrix (coded levels -1, 0, +1):
Run 1:  [-1, -1,  0]
Run 2:  [-1, +1,  0]
Run 3:  [+1, -1,  0]
Run 4:  [+1, +1,  0]
Run 5:  [-1,  0, -1]
Run 6:  [-1,  0, +1]
Run 7:  [+1,  0, -1]
Run 8:  [+1,  0, +1]
Run 9:  [ 0, -1, -1]
Run 10: [ 0, -1, +1]
Run 11: [ 0, +1, -1]
Run 12: [ 0, +1, +1]
Run 13: [ 0,  0,  0]
Run 14: [ 0,  0,  0]
Run 15: [ 0,  0,  0]

Status: SUCCESS
========================================================================

[ENTRY #18] 2024-12-22 14:40:45.889 UTC
Factor Decoding:
Factor 1 (Temperature): -1 = 200°C, 0 = 225°C, +1 = 250°C
Factor 2 (Catalyst): -1 = 1 mol%, 0 = 2 mol%, +1 = 3 mol%
Factor 3 (Time): -1 = 4 hours, 0 = 6 hours, +1 = 8 hours
========================================================================

[ENTRY #19] 2024-12-22 14:41:12.334 UTC
Stoichiometry Calculations:
PMDA: C10H2O6, MW = 218.12 g/mol
PPD: C6H8N2, MW = 108.14 g/mol
Repeat Unit: C16H6N2O4, MW = 290.23 g/mol

For 0.1 mol scale:
PMDA: 0.1 mol × 218.12 g/mol = 21.81 g
PPD: 0.1 mol × 108.14 g/mol = 10.81 g
Catalyst (p-TsOH, 2 mol%): 0.002 mol × 172.20 g/mol = 0.344 g
Repeat unit: 0.1 mol × 290.23 g/mol = 29.02 g (theoretical)
Water byproduct: 0.2 mol × 18.01 g/mol = 3.60 g
Expected yield (85%): 29.02 g × 0.85 = 24.67 g
========================================================================

[WORKFLOW SUMMARY] 2024-12-22 14:41:45.672 UTC
================================================================================
Total Entries: 19
Total Execution Time: 267.441 seconds

Tools Executed:
- world_dataset_query: 1 execution
- ai_predict: 10 executions
- calculate_molecular_weight: 1 execution
- count_aromatic_rings: 1 execution
- count_rotatable_bonds: 1 execution
- calculate_similarity: 1 execution
- box_behnken: 1 execution

Results:
- Database query: 612 structures retrieved
- AI predictions: 10 candidates screened
- Winner: PI685 (SMILES: *c1ccc(N2C(=O)c3cc4C(=O)N(*)C(=O)c4cc3C2=O)cc1)
- Predicted Tg: 243.0°C (63°C above 180°C target)
- Molecular weight: 290.23 g/mol
- Aromatic rings: 4
- Rotatable bonds: 1
- DoE design: 15 runs (3 factors, 3 center replicates)

All executions completed successfully.
================================================================================