docs/REPRODUCIBILITY.md

📚 REPRODUCIBILITY.md

AI-Driven Polymer Aging Prediction & Classification System (Canonical Raman-only Pipeline)

Purpose A single document that lets any new user clone the repo, arquire the dataset, recreate the conda environment, and generate the validated Raman pipeline artifacts.

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1. System Requirements

Component	Minimum Version	Notes
Python	3.10+	Conda recommended
Git	2.30+	Any modern version
Conda	23.1+	Mamba also fine
OS	Linux / MacOS / Windows	CPU run (no GPU needed)
Disk	~1 GB	Dataset + artifacts

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2. Clone Repository

git clone https://github.com/dev-jaser/ai-ml-polymer-aging-prediction.git
cd ai-ml-polymer-aging-prediction
git checkout main

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3. Create & Activate Conda Environment

conda env create -f environment.yml
conda activate polymer_env

Tip: If you already created polymer_env just run conda activate polymer_env

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4. Download RDWP Raman Dataset

1. Visit https://data.mendeley.com/datasets/kpygrf9fg6/1
2. Download the archive (RDWP.zip or similar) by clicking Download Add 10.3 MB
3. Extract all *.txt Raman files into:

ai-ml-polymer-aging-prediction/datasets/rdwp

4. Quick sanity check:

ls datasets/rdwp | grep ".txt" | wc -l # -> 170 + files expected

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5. Validate the Entire Pipeline

Run the canonical smoke-test harness:

./validate_pipeline.sh

Successful run prints:

[PASS] Preprocessing
[PASS] Training & artificats
[PASS] Inference
[PASS] Plotting
All validation checks passed!

Artifacts created:

outputs/figure2_model.pth
outputs/logs/raman_figure2_diagnostics.json
outputs/inference/test_prediction.json
outputs/plots/validation_plot.png

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6. Optional: Train ResNet Variant

python scripts/train_model.py --model resnet --target-len 4000 --baseline --smooth --normalize

Check that these exist now:

outputs/resnet_model.pth
outputs/logs/raman_resnet_diagnostics.json

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7. Clean-up & Re-Run

To re-run from a clean state:

rm -rf outputs/*
./validate_pipeline.sh

All artifacts will be regenerated.

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8. Troubleshooting

Symptom	Likely Cause	Fix
ModuleNotFoundError during scripts	conda activate polymer_env not done	Activate env
CUDA not available warning	Running on CPU	Safe to ignore
Fewer than 170 files in datasets/rdwp	Incomplete extract	Re-download archive
validate_pipeline.sh: Permission denied	Missing executable bit	chmod +x validated_pipeline.sh

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9. Contact

For issues or questions, open an Issue in the GitHub repo or contact @dev-jaser