8 lines
577 B
Plaintext
8 lines
577 B
Plaintext
---
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description: Rules for model evaluation and interpretation scripts in chemistry ML projects, emphasizing appropriate metrics, error analysis, and visualization techniques.
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globs: evaluation/**/*.py
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---
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- Use appropriate metrics for chemistry tasks (e.g., RMSE, R², ROC AUC, enrichment factor).
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- Implement techniques for model interpretability (e.g., SHAP values, integrated gradients).
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- Conduct thorough error analysis, especially for outliers or misclassified compounds.
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- Visualize results using chemistry-specific plotting libraries (e.g., RDKit's drawing utilities). |