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README.md
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@@ -68,21 +68,3 @@ Implemented in PyTorch via the PyOD library:
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* **Hyperparameter Tuning:** Optimized via Bayesian optimization (Optuna, TPE sampler) on a 10% validation split (~1,789 structures).
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* **Objective:** Minimize Mean Squared Error (MSE) reconstruction loss on validation set.
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## How to Get Started
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To use this model, ensure you have `pyod` and `torch` installed.
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```python
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import job_lib
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import torch
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from pyod.models.auto_encoder_torch import AutoEncoder
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# 1. Load the scaler and standardize your RCSB embeddings
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scaler = joblib.load('scaler.pkl')
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scaled_embeddings = scaler.transform(raw_embeddings)
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# 2. Load the model (ensure PyOD environment is set up)
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# model = joblib.load('model.pkl')
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# 3. Predict
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anomaly_scores = model.decision_function(scaled_embeddings)
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labels = model.predict(scaled_embeddings) # 0 for inliers (PI-like), 1 for outliers
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* **Hyperparameter Tuning:** Optimized via Bayesian optimization (Optuna, TPE sampler) on a 10% validation split (~1,789 structures).
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* **Objective:** Minimize Mean Squared Error (MSE) reconstruction loss on validation set.
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