├── LICENCE ├── README.md ├── chapter3 ├── input │ ├── chapter3_demo_data.xlsx │ ├── chapter3_demo_data_postprocess.csv │ ├── chapter3_demo_data_postprocess_test.csv │ ├── タスク設計シートフォーマットサンプル.pptx │ ├── タスク設計シートフォーマットサンプル_第3章記入済.pptx │ ├── 要件整理シートフォーマットサンプル.pptx │ └── 要件整理シートフォーマットサンプル_第3章記入済.pptx ├── output │ ├── baseline_保存後粘度 │ │ ├── model_pls_fulltrain_保存後粘度.pkl │ │ ├── scaler_x_all.pkl │ │ └── scaler_y_all.pkl │ ├── baseline_画像濃度 │ │ ├── model_pls_fulltrain_画像濃度.pkl │ │ ├── scaler_x_all.pkl │ │ └── scaler_y_all.pkl │ ├── baseline_粘度 │ │ ├── model_pls_fulltrain_粘度.pkl │ │ ├── scaler_x_all.pkl │ │ └── scaler_y_all.pkl │ ├── baseline_耐擦過性 │ │ ├── model_pls_fulltrain_耐擦過性.pkl │ │ ├── scaler_x_all.pkl │ │ └── scaler_y_all.pkl │ ├── baseline_表面張力 │ │ ├── model_pls_fulltrain_表面張力.pkl │ │ ├── scaler_x_all.pkl │ │ └── scaler_y_all.pkl │ └── chapter3_demo_data_prediction_result.xlsx └── src │ ├── EDA.ipynb │ ├── baseline_image_density.ipynb │ ├── baseline_scratch_resistance.ipynb │ ├── baseline_surface_tension.ipynb │ ├── baseline_viscosity.ipynb │ └── test_data_analysis.ipynb ├── chapter4 ├── input │ ├── MIハンドブック_はじめに.pdf │ ├── PubChem_compound_smarts_O=C(O).csv │ ├── material_projects_api_cif_1000.csv │ ├── mp_data_formula_with_id_and_basic_physical_properties_1000.csv │ └── opencv_sample.png └── src │ ├── feature_generation_cif.ipynb │ ├── feature_generation_in_inorganic_materials.ipynb │ ├── feature_generation_in_organic_materials.ipynb │ ├── image_classification.ipynb │ ├── image_segmentation.ipynb │ ├── image_segmentation_opencv.ipynb │ ├── llm_rag.ipynb │ ├── screening_of_organic_materials.ipynb │ ├── text_clustering.ipynb │ ├── text_vectorization.ipynb │ ├── time_series_analysis.ipynb │ ├── visualization_of_inorganic_materials.ipynb │ ├── visualization_of_organic_materials.ipynb │ └── visualization_xrd_map.ipynb ├── chapter5 ├── input │ ├── chapter3_demo_data_postprocess.csv │ ├── データ再結合前のデータサンプル.xlsx │ └── データ分割後のデータサンプル.xlsx ├── output │ ├── openpyxlを用いたデータ出力のサンプル.xlsx │ ├── plot_pareto_front_all.html │ ├── plot_pareto_front_sel.html │ └── umap_plotly_chapter3_demo_data_postprocess.html └── src │ ├── bayesian_optimizaition_sample_proof_stress.ipynb │ ├── hyper_params_opt.ipynb │ ├── openpyxl_sample.ipynb │ ├── opt_constraint_demo.ipynb │ └── plotly_sample.ipynb ├── images ├── bookimage.jpg └── sampleapp.gif └── requirements ├── requirements_baseline.txt ├── requirements_bayesian_optimizaition.txt ├── requirements_eda.txt ├── requirements_feature_generation_cif.txt ├── requirements_feature_generation_in_inorganic.txt ├── requirements_feature_generation_in_organic.txt ├── requirements_hyper_params_opt.txt ├── requirements_image_classification.txt ├── requirements_image_segmentation.txt ├── requirements_image_segmentation_opencv.txt ├── requirements_llm_rag.txt ├── requirements_openpyxl_sample.txt ├── requirements_opt_constraint_demo.txt ├── requirements_plotly_sample.txt ├── requirements_screening_of_organic.txt ├── 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