mit_model_code:XGBoost模型可对具有金属-绝缘体转变行为的材料进行分类
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2021-04-15
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mit_model_code-master.zip （95个子文件） 
mit_model_code-master 
.gitignore 265B
requirements.txt 282B data compound_featurizer.py 41KB nist_web_scraper.py 2KB human_binary_classification_results.csv 22KB processed 
xgboost_reduced_model_metrics.xlsx 6KB IMT_Classification_Dataset_Reduced_Feature_Set_v10.xlsx 52KB IMT_Classification_Dataset_Full_Feature_Set_v10.xlsx 264KB csv_version IMT_Classification_Dataset_Reduced_Feature_Set_v10.csv 57KB model_metrics_comparison_with_raw.csv 24KB IMT_Classification_Dataset_Full_Feature_Set_v10.csv 258KB xgboost_reduced_model_metrics.csv 3KB model_metrics_comparison_with_raw.xlsx 15KB nist_html_parser.py 2KB dataset_summary metal_summary_processed.xlsx 12KB mit_summary_processed.csv 6KB Shannon2016_polarizabilities_parsed.xlsx 20KB mit_summary_processed.xlsx 10KB insulator_summary_processed.xlsx 12KB data_cleaning.py 3KB ionization_energy 
raw_nist_html.zip 462KB ionization_energy.xlsx 12KB polarizations.py 8KB torrance_tables materials_project_query.py 2KB ionization_energy_lookup.py 2KB torrance_tabulated.xlsx 20KB benchmark_structures.zip 49KB unprocessed IMT_Classification_Dataset_Raw_Feature_Set_v10.xlsx 402KB csv_version IMT_Classification_Dataset_Raw_Feature_Set_v10.csv 382KB featurizer_benchmark.py 4KB model model_building.py 19KB saved_models old_models metal.model 25KB insulator.model 40KB mit.model 76KB new_models mit_reduced.model 122KB metal_reduced.model 128KB insulator_reduced.model 60KB metal.model 89KB insulator.model 106KB mit.model 62KB postBuild 284B LICENSE 1KB .github ISSUE_TEMPLATE bug_report.md 687B new_mit_material_template.md 388B feature_request.md 629B notebooks pipeline_demo.ipynb 300KB handbuilt_featurizer_benchmark.ipynb 205KB model_building_and_eval.ipynb 744KB model_comparison.ipynb 897KB generate_lookup_table.ipynb 8KB EDA_and_data_cleaning.ipynb 173KB user_defined_structures featurizer_sub_function_demo Mg2(FeAl)O5.cif 2KB BaTiO3_mp-5020_primitive.cif 913B La0.7Mg0.3MnO3.cif 1KB Ca2CoN2.cif 1KB CuNiO2_mp-1178372_primitive.cif 865B Ga(MoSe2)4_mp-5584_primitive.cif 1KB bokeh_visualization.ipynb 394KB generate_compound_features.ipynb 79KB dataset_visualization.ipynb 8.12MB test_featurizer_sub_functions.ipynb 42KB shap_analysis.ipynb 638KB README.md 17KB plots 
handpicked_features_pairwise_plot.pdf 467KB class_separation_new.pdf 23KB roc_auc_full.pdf 25KB class_distribution_new.pdf 12KB MIT_top_10_features_reduced.pdf 15KB human_ml_comparison.pdf 16KB adcr_ewald.pdf 26KB model_comparison_boxplot.pdf 71KB gii_cov_radius.pdf 21KB torrance_features_full.pdf 21KB roc_auc_reduced.pdf 26KB data_summary.pdf 30KB pr_curve_full.pdf 45KB
class_separation_interactive.html 3.31MB shap_features_pairwise_plot.pdf 482KB full_reduced_models_comparison.pdf 18KB new_struct_mendeleev_cov_radius.html 3.31MB adcr_vs_gii_separated.pdf 29KB pr_curve_reduced.pdf 47KB NdNiO3_shap.pdf 40KB adcr_vs_avg_dev_electronegativity.pdf 19KB Insulator_top_10_features_full.pdf 16KB Metal_top_10_features_reduced.pdf 15KB bokeh_visualization.html 346KB model_comparison_bar.pdf 29KB mendeleev_vs_avg_mm_dists.pdf 20KB mit_classifier_reduced_shap_dot.pdf 92KB Metal_top_10_features_full.pdf 15KB Insulator_top_10_features_reduced.pdf 16KB LuNiO3_shap.pdf 39KB MIT_top_10_features_full.pdf 14KB torrance_features_subset.pdf 19KB
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