Download src/11_split_ml_data.py from Desp-ML/Bioactivity_Final_Project_QM9: direct link, hf CLI and curl.
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684 Bytes
| import pandas as pd | |
| from sklearn.model_selection import train_test_split | |
| combined_df = pd.read_parquet("./ml_input_data/QML9.parquet") | |
| train_df, temp_df = train_test_split(combined_df, test_size=0.20, random_state=42) | |
| # 2) split temp into 50/50 → 10% each of original | |
| valid_df, test_df = train_test_split(temp_df, test_size=0.50, random_state=42) | |
| # confirm sizes | |
| print(f"Train: {len(train_df)/len(df):.2%}") | |
| print(f"Valid: {len(valid_df)/len(df):.2%}") | |
| print(f"Test: {len(test_df)/len(df):.2%}") | |
| train_df.to_parquet("./ml_input_data/train_split.parquet") | |
| valid_df.to_parquet("./ml_input_data/validation_split.parquet") | |
| test_df.to_parquet("./ml_input_data/test_split.parquet") |