| \n", + " | FORMULA | \n", + "CONDITION: Temperature (K) | \n", + "PROPERTY: Heat Capacity (J/mol K) | \n", + "
|---|---|---|---|
| 0 | \n", + "B2O3 | \n", + "1400.0 | \n", + "134.306 | \n", + "
| 1 | \n", + "B2O3 | \n", + "1300.0 | \n", + "131.294 | \n", + "
| 2 | \n", + "B2O3 | \n", + "1200.0 | \n", + "128.072 | \n", + "
| 3 | \n", + "B2O3 | \n", + "1100.0 | \n", + "124.516 | \n", + "
| 4 | \n", + "B2O3 | \n", + "1000.0 | \n", + "120.625 | \n", + "
| 5 | \n", + "B2O3 | \n", + "900.0 | \n", + "116.190 | \n", + "
| 6 | \n", + "B2O3 | \n", + "800.0 | \n", + "111.169 | \n", + "
| 7 | \n", + "B2O3 | \n", + "723.0 | \n", + "106.692 | \n", + "
| 8 | \n", + "B2O3 | \n", + "700.0 | \n", + "105.228 | \n", + "
| 9 | \n", + "B2O3 | \n", + "600.0 | \n", + "98.115 | \n", + "
| \n", + " | CONDITION: Temperature (K) | \n", + "PROPERTY: Heat Capacity (J/mol K) | \n", + "
|---|---|---|
| count | \n", + "4579.000000 | \n", + "4576.000000 | \n", + "
| mean | \n", + "1170.920341 | \n", + "107.483627 | \n", + "
| std | \n", + "741.254366 | \n", + "67.019055 | \n", + "
| min | \n", + "-2000.000000 | \n", + "-102.215000 | \n", + "
| 25% | \n", + "600.000000 | \n", + "61.312500 | \n", + "
| 50% | \n", + "1000.000000 | \n", + "89.497000 | \n", + "
| 75% | \n", + "1600.000000 | \n", + "135.645000 | \n", + "
| max | \n", + "4700.000000 | \n", + "494.967000 | \n", + "
| \n", + " | formula | \n", + "T | \n", + "Cp | \n", + "
|---|---|---|---|
| 0 | \n", + "B2O3 | \n", + "1400.0 | \n", + "134.306 | \n", + "
| 1 | \n", + "B2O3 | \n", + "1300.0 | \n", + "131.294 | \n", + "
| 2 | \n", + "B2O3 | \n", + "1200.0 | \n", + "128.072 | \n", + "
| 3 | \n", + "B2O3 | \n", + "1100.0 | \n", + "124.516 | \n", + "
| 4 | \n", + "B2O3 | \n", + "1000.0 | \n", + "120.625 | \n", + "
| 5 | \n", + "B2O3 | \n", + "900.0 | \n", + "116.190 | \n", + "
| 6 | \n", + "B2O3 | \n", + "800.0 | \n", + "111.169 | \n", + "
| 7 | \n", + "B2O3 | \n", + "723.0 | \n", + "106.692 | \n", + "
| 8 | \n", + "B2O3 | \n", + "700.0 | \n", + "105.228 | \n", + "
| 9 | \n", + "B2O3 | \n", + "600.0 | \n", + "98.115 | \n", + "
| \n", + " | sum_Atomic_Number | \n", + "sum_Atomic_Weight | \n", + "sum_Period | \n", + "sum_group | \n", + "sum_families | \n", + "sum_Metal | \n", + "sum_Nonmetal | \n", + "sum_Metalliod | \n", + "sum_Mendeleev_Number | \n", + "sum_l_quantum_number | \n", + "... | \n", + "mode_Melting_point_(K) | \n", + "mode_Boiling_Point_(K) | \n", + "mode_Density_(g/mL) | \n", + "mode_specific_heat_(J/g_K)_ | \n", + "mode_heat_of_fusion_(kJ/mol)_ | \n", + "mode_heat_of_vaporization_(kJ/mol)_ | \n", + "mode_thermal_conductivity_(W/(m_K))_ | \n", + "mode_heat_atomization(kJ/mol) | \n", + "mode_Cohesive_energy | \n", + "T | \n", + "
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | \n", + "32.0 | \n", + "65.116040 | \n", + "8.0 | \n", + "30.0 | \n", + "15.0 | \n", + "1.0 | \n", + "2.0 | \n", + "0.0 | \n", + "162.0 | \n", + "2.0 | \n", + "... | \n", + "63.25 | \n", + "77.35 | \n", + "0.00125 | \n", + "0.710 | \n", + "0.3604 | \n", + "2.79280 | \n", + "0.02598 | \n", + "90.0 | \n", + "0.934 | \n", + "600.0 | \n", + "
| 1 | \n", + "28.0 | \n", + "53.491200 | \n", + "9.0 | \n", + "36.0 | \n", + "43.0 | \n", + "0.0 | \n", + "6.0 | \n", + "0.0 | \n", + "544.0 | \n", + "2.0 | \n", + "... | \n", + "14.05 | \n", + "20.25 | \n", + "0.00007 | \n", + "14.304 | \n", + "0.5868 | \n", + "0.44936 | \n", + "0.18150 | \n", + "218.0 | \n", + "0.000 | \n", + "457.7 | \n", + "
| 2 | \n", + "46.0 | \n", + "98.887792 | \n", + "14.0 | \n", + "72.0 | \n", + "36.0 | \n", + "3.0 | \n", + "4.0 | \n", + "0.0 | \n", + "441.0 | \n", + "4.0 | \n", + "... | \n", + "53.35 | \n", + "85.05 | \n", + "0.00170 | \n", + "0.820 | \n", + "0.2552 | \n", + "3.26980 | \n", + "0.02790 | \n", + "79.0 | \n", + "0.840 | \n", + "300.0 | \n", + "
| 3 | \n", + "20.0 | \n", + "41.988171 | \n", + "5.0 | \n", + "18.0 | \n", + "9.0 | \n", + "1.0 | \n", + "1.0 | \n", + "0.0 | \n", + "95.0 | \n", + "1.0 | \n", + "... | \n", + "53.35 | \n", + "85.05 | \n", + "0.00170 | \n", + "0.820 | \n", + "0.2552 | \n", + "3.26980 | \n", + "0.02790 | \n", + "79.0 | \n", + "0.840 | \n", + "2800.0 | \n", + "
| 4 | \n", + "82.0 | \n", + "207.200000 | \n", + "6.0 | \n", + "14.0 | \n", + "5.0 | \n", + "1.0 | \n", + "0.0 | \n", + "0.0 | \n", + "81.0 | \n", + "1.0 | \n", + "... | \n", + "600.65 | \n", + "2013.15 | \n", + "11.40000 | \n", + "0.130 | \n", + "4.7990 | \n", + "177.70000 | \n", + "35.30000 | \n", + "196.0 | \n", + "2.030 | \n", + "1400.0 | \n", + "
5 rows × 309 columns
\n", + "| \n", + " | model_name | \n", + "model_name_pretty | \n", + "model_params | \n", + "fit_time | \n", + "r2_train | \n", + "mae_train | \n", + "rmse_train | \n", + "r2_val | \n", + "mae_val | \n", + "rmse_val | \n", + "
|---|
| \n", + " | model_name | \n", + "model_name_pretty | \n", + "model_params | \n", + "fit_time | \n", + "r2_train | \n", + "mae_train | \n", + "rmse_train | \n", + "r2_val | \n", + "mae_val | \n", + "rmse_val | \n", + "
|---|---|---|---|---|---|---|---|---|---|---|
| 0 | \n", + "dumr | \n", + "DummyRegressor | \n", + "{'constant': None, 'quantile': None, 'strategy... | \n", + "0.000991 | \n", + "0.000000 | \n", + "47.451805 | \n", + "60.600844 | \n", + "-0.000090 | \n", + "52.577391 | \n", + "71.971190 | \n", + "
| 1 | \n", + "knr | \n", + "KNeighborsRegressor | \n", + "{'algorithm': 'auto', 'leaf_size': 30, 'metric... | \n", + "0.003417 | \n", + "0.591745 | \n", + "27.948717 | \n", + "38.720828 | \n", + "0.585922 | \n", + "30.999620 | \n", + "46.310599 | \n", + "
| 2 | \n", + "svr | \n", + "SVR | \n", + "{'C': 1.0, 'cache_size': 200, 'coef0': 0.0, 'd... | \n", + "0.569081 | \n", + "0.739347 | \n", + "18.191656 | \n", + "30.939250 | \n", + "0.644943 | \n", + "26.156172 | \n", + "42.883302 | \n", + "
| 3 | \n", + "lsvr | \n", + "LinearSVR | \n", + "{'C': 1.0, 'dual': True, 'epsilon': 0.0, 'fit_... | \n", + "0.024819 | \n", + "0.779046 | \n", + "16.707011 | \n", + "28.485883 | \n", + "0.692255 | \n", + "22.571256 | \n", + "39.924058 | \n", + "
| 4 | \n", + "abr | \n", + "AdaBoostRegressor | \n", + "{'base_estimator': 'deprecated', 'estimator': ... | \n", + "6.201494 | \n", + "0.920267 | \n", + "14.473804 | \n", + "17.111841 | \n", + "0.839152 | \n", + "22.278398 | \n", + "28.863324 | \n", + "
| 5 | \n", + "rr | \n", + "Ridge | \n", + "{'alpha': 1.0, 'copy_X': True, 'fit_intercept'... | \n", + "0.041259 | \n", + "0.904140 | \n", + "12.359416 | \n", + "18.762775 | \n", + "0.866957 | \n", + "17.505206 | \n", + "26.250392 | \n", + "
| 6 | \n", + "rfr | \n", + "RandomForestRegressor | \n", + "{'bootstrap': True, 'ccp_alpha': 0.0, 'criteri... | \n", + "37.294597 | \n", + "0.998117 | \n", + "1.241820 | \n", + "2.629849 | \n", + "0.894577 | \n", + "15.508186 | \n", + "23.367186 | \n", + "
| 7 | \n", + "etr | \n", + "ExtraTreesRegressor | \n", + "{'bootstrap': False, 'ccp_alpha': 0.0, 'criter... | \n", + "11.517098 | \n", + "0.999995 | \n", + "0.010897 | \n", + "0.134942 | \n", + "0.898162 | \n", + "13.250950 | \n", + "22.966510 | \n", + "
| 8 | \n", + "gbr | \n", + "GradientBoostingRegressor | \n", + "{'alpha': 0.9, 'ccp_alpha': 0.0, 'criterion': ... | \n", + "18.522797 | \n", + "0.985324 | \n", + "5.356380 | \n", + "7.341458 | \n", + "0.908941 | \n", + "15.103557 | \n", + "21.717018 | \n", + "
| \n", + " | split | \n", + "r2_train | \n", + "mae_train | \n", + "rmse_train | \n", + "r2_val | \n", + "mae_val | \n", + "rmse_val | \n", + "
|---|---|---|---|---|---|---|---|
| 0 | \n", + "0 | \n", + "0.921945 | \n", + "14.221114 | \n", + "16.947081 | \n", + "0.816906 | \n", + "24.269487 | \n", + "34.363392 | \n", + "
| 1 | \n", + "1 | \n", + "0.923804 | \n", + "13.973880 | \n", + "16.692679 | \n", + "0.804713 | \n", + "25.033377 | \n", + "35.489130 | \n", + "
| 2 | \n", + "2 | \n", + "0.923194 | \n", + "14.185337 | \n", + "17.004106 | \n", + "0.816225 | \n", + "23.648867 | \n", + "34.427299 | \n", + "
| 3 | \n", + "3 | \n", + "0.933210 | \n", + "13.109489 | \n", + "15.765740 | \n", + "0.831556 | \n", + "21.969207 | \n", + "32.959963 | \n", + "
| 4 | \n", + "4 | \n", + "0.925660 | \n", + "13.862109 | \n", + "16.556648 | \n", + "0.818517 | \n", + "24.059927 | \n", + "34.211937 | \n", + "
| 5 | \n", + "5 | \n", + "0.928703 | \n", + "13.578453 | \n", + "16.254142 | \n", + "0.821878 | \n", + "22.944680 | \n", + "33.893624 | \n", + "
| 6 | \n", + "6 | \n", + "0.924161 | \n", + "14.228396 | \n", + "16.895810 | \n", + "0.816907 | \n", + "24.029299 | \n", + "34.363278 | \n", + "
| 7 | \n", + "7 | \n", + "0.922711 | \n", + "14.068231 | \n", + "16.747756 | \n", + "0.827495 | \n", + "23.674395 | \n", + "33.354902 | \n", + "
| 8 | \n", + "8 | \n", + "0.919195 | \n", + "14.414177 | \n", + "17.161986 | \n", + "0.821086 | \n", + "23.985540 | \n", + "33.968920 | \n", + "
| 9 | \n", + "9 | \n", + "0.923653 | \n", + "13.870507 | \n", + "16.515576 | \n", + "0.820039 | \n", + "23.556191 | \n", + "34.068119 | \n", + "
| \n", + " | sum_Atomic_Number | \n", + "sum_Atomic_Weight | \n", + "sum_Period | \n", + "sum_group | \n", + "sum_families | \n", + "sum_Metal | \n", + "sum_Nonmetal | \n", + "sum_Metalliod | \n", + "sum_Mendeleev_Number | \n", + "sum_l_quantum_number | \n", + "... | \n", + "mode_Melting_point_(K) | \n", + "mode_Boiling_Point_(K) | \n", + "mode_Density_(g/mL) | \n", + "mode_specific_heat_(J/g_K)_ | \n", + "mode_heat_of_fusion_(kJ/mol)_ | \n", + "mode_heat_of_vaporization_(kJ/mol)_ | \n", + "mode_thermal_conductivity_(W/(m_K))_ | \n", + "mode_heat_atomization(kJ/mol) | \n", + "mode_Cohesive_energy | \n", + "T | \n", + "
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | \n", + "34.0 | \n", + "69.6202 | \n", + "10.0 | \n", + "74.0 | \n", + "33.0 | \n", + "0.0 | \n", + "3.0 | \n", + "2.0 | \n", + "405.0 | \n", + "5.0 | \n", + "... | \n", + "54.75 | \n", + "90.15 | \n", + "0.00143 | \n", + "0.92 | \n", + "0.22259 | \n", + "3.4099 | \n", + "0.02674 | \n", + "249.0 | \n", + "2.62 | \n", + "1400.0 | \n", + "
| 1 | \n", + "34.0 | \n", + "69.6202 | \n", + "10.0 | \n", + "74.0 | \n", + "33.0 | \n", + "0.0 | \n", + "3.0 | \n", + "2.0 | \n", + "405.0 | \n", + "5.0 | \n", + "... | \n", + "54.75 | \n", + "90.15 | \n", + "0.00143 | \n", + "0.92 | \n", + "0.22259 | \n", + "3.4099 | \n", + "0.02674 | \n", + "249.0 | \n", + "2.62 | \n", + "1300.0 | \n", + "
| 2 | \n", + "34.0 | \n", + "69.6202 | \n", + "10.0 | \n", + "74.0 | \n", + "33.0 | \n", + "0.0 | \n", + "3.0 | \n", + "2.0 | \n", + "405.0 | \n", + "5.0 | \n", + "... | \n", + "54.75 | \n", + "90.15 | \n", + "0.00143 | \n", + "0.92 | \n", + "0.22259 | \n", + "3.4099 | \n", + "0.02674 | \n", + "249.0 | \n", + "2.62 | \n", + "1200.0 | \n", + "
| 3 | \n", + "34.0 | \n", + "69.6202 | \n", + "10.0 | \n", + "74.0 | \n", + "33.0 | \n", + "0.0 | \n", + "3.0 | \n", + "2.0 | \n", + "405.0 | \n", + "5.0 | \n", + "... | \n", + "54.75 | \n", + "90.15 | \n", + "0.00143 | \n", + "0.92 | \n", + "0.22259 | \n", + "3.4099 | \n", + "0.02674 | \n", + "249.0 | \n", + "2.62 | \n", + "1100.0 | \n", + "
| 4 | \n", + "34.0 | \n", + "69.6202 | \n", + "10.0 | \n", + "74.0 | \n", + "33.0 | \n", + "0.0 | \n", + "3.0 | \n", + "2.0 | \n", + "405.0 | \n", + "5.0 | \n", + "... | \n", + "54.75 | \n", + "90.15 | \n", + "0.00143 | \n", + "0.92 | \n", + "0.22259 | \n", + "3.4099 | \n", + "0.02674 | \n", + "249.0 | \n", + "2.62 | \n", + "1000.0 | \n", + "
5 rows × 309 columns
\n", + "You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
+ " jupyter labextension install jupyterlab_3dmol