Examples

The example below uses the default oliynyk feature element database:

using DataFrames
using CBFV
d = DataFrame(:formula=>["Tc1V1","Cu1Dy1","Cd3N2"],:target=>[248.539,66.8444,91.5034])
generatefeatures(d)

3 rows × 266 columns

avg_1st_ionization_potential_(kJ/mol)avg_Allred-Rockow_electronegativityavg_Atomic_Numberavg_Atomic_Radiusavg_Atomic_Weightavg_Boiling_Point_(K)avg_Cohesive_energyavg_Covalent_Radiusavg_Density_(g/mL)avg_Gordy_electonegativityavg_MB_electonegativityavg_Melting_point_(K)avg_Mendeleev_Numberavg_Metalavg_Metalliodavg_Miracle_Radius_[pm]avg_Mulliken_ENavg_Nonmetalavg_Number_of_unfilled_d_valence_electronsavg_Number_of_unfilled_f_valence_electronsavg_Number_of_unfilled_p_valence_electronsavg_Number_of_unfilled_s_valence_electronsavg_Pauling_Electronegativityavg_Periodavg_Zunger_radii_sumavg_crystal_radiusavg_familiesavg_gilmor_number_of_valence_electronavg_groupavg_heat_atomization(kJ/mol)avg_heat_of_fusion_(kJ/mol)_avg_heat_of_vaporization_(kJ/mol)_avg_ionic_radiusavg_l_quantum_numberavg_metallic_valenceavg_number_of_valence_electronsavg_outer_shell_electronsavg_polarizability(A^3)avg_specific_heat_(J/g_K)_avg_thermal_conductivity_(W/(m_K))_avg_valence_davg_valence_favg_valence_pavg_valence_sdev_1st_ionization_potential_(kJ/mol)dev_Allred-Rockow_electronegativitydev_Atomic_Numberdev_Atomic_Radiusdev_Atomic_Weightdev_Boiling_Point_(K)dev_Cohesive_energydev_Covalent_Radiusdev_Density_(g/mL)dev_Gordy_electonegativitydev_MB_electonegativitydev_Melting_point_(K)dev_Mendeleev_Numberdev_Metaldev_Metallioddev_Miracle_Radius_[pm]dev_Mulliken_ENdev_Nonmetaldev_Number_of_unfilled_d_valence_electronsdev_Number_of_unfilled_f_valence_electronsdev_Number_of_unfilled_p_valence_electronsdev_Number_of_unfilled_s_valence_electronsdev_Pauling_Electronegativitydev_Perioddev_Zunger_radii_sumdev_crystal_radiusdev_familiesdev_gilmor_number_of_valence_electrondev_groupdev_heat_atomization(kJ/mol)dev_heat_of_fusion_(kJ/mol)_dev_heat_of_vaporization_(kJ/mol)_dev_ionic_radiusdev_l_quantum_numberdev_metallic_valencedev_number_of_valence_electronsdev_outer_shell_electronsdev_polarizability(A^3)dev_specific_heat_(J/g_K)_dev_thermal_conductivity_(W/(m_K))_dev_valence_ddev_valence_fdev_valence_pdev_valence_smax_1st_ionization_potential_(kJ/mol)max_Allred-Rockow_electronegativitymax_Atomic_Numbermax_Atomic_Radiusmax_Atomic_Weightmax_Boiling_Point_(K)max_Cohesive_energymax_Covalent_Radiusmax_Density_(g/mL)max_Gordy_electonegativitymax_MB_electonegativitymax_Melting_point_(K)max_Mendeleev_Numbermax_Metalmax_Metalliodmax_Miracle_Radius_[pm]max_Mulliken_ENmax_Nonmetalmax_Number_of_unfilled_d_valence_electronsmax_Number_of_unfilled_f_valence_electronsmax_Number_of_unfilled_p_valence_electronsmax_Number_of_unfilled_s_valence_electronsmax_Pauling_Electronegativitymax_Periodmax_Zunger_radii_summax_crystal_radiusmax_familiesmax_gilmor_number_of_valence_electronmax_groupmax_heat_atomization(kJ/mol)max_heat_of_fusion_(kJ/mol)_max_heat_of_vaporization_(kJ/mol)_max_ionic_radiusmax_l_quantum_numbermax_metallic_valencemax_number_of_valence_electronsmax_outer_shell_electronsmax_polarizability(A^3)max_specific_heat_(J/g_K)_max_thermal_conductivity_(W/(m_K))_max_valence_dmax_valence_fmax_valence_pmax_valence_smin_1st_ionization_potential_(kJ/mol)min_Allred-Rockow_electronegativitymin_Atomic_Numbermin_Atomic_Radiusmin_Atomic_Weightmin_Boiling_Point_(K)min_Cohesive_energymin_Covalent_Radiusmin_Density_(g/mL)min_Gordy_electonegativitymin_MB_electonegativitymin_Melting_point_(K)min_Mendeleev_Numbermin_Metalmin_Metalliodmin_Miracle_Radius_[pm]min_Mulliken_ENmin_Nonmetalmin_Number_of_unfilled_d_valence_electronsmin_Number_of_unfilled_f_valence_electronsmin_Number_of_unfilled_p_valence_electronsmin_Number_of_unfilled_s_valence_electronsmin_Pauling_Electronegativitymin_Periodmin_Zunger_radii_summin_crystal_radiusmin_familiesmin_gilmor_number_of_valence_electronmin_groupmin_heat_atomization(kJ/mol)min_heat_of_fusion_(kJ/mol)_min_heat_of_vaporization_(kJ/mol)_min_ionic_radiusmin_l_quantum_numbermin_metallic_valencemin_number_of_valence_electronsmin_outer_shell_electronsmin_polarizability(A^3)min_specific_heat_(J/g_K)_min_thermal_conductivity_(W/(m_K))_min_valence_dmin_valence_fmin_valence_pmin_valence_smode_1st_ionization_potential_(kJ/mol)mode_Allred-Rockow_electronegativitymode_Atomic_Numbermode_Atomic_Radiusmode_Atomic_Weightmode_Boiling_Point_(K)mode_Cohesive_energymode_Covalent_Radiusmode_Density_(g/mL)mode_Gordy_electonegativitymode_MB_electonegativitymode_Melting_point_(K)mode_Mendeleev_Numbermode_Metalmode_Metalliodmode_Miracle_Radius_[pm]mode_Mulliken_ENmode_Nonmetalmode_Number_of_unfilled_d_valence_electronsmode_Number_of_unfilled_f_valence_electronsmode_Number_of_unfilled_p_valence_electronsmode_Number_of_unfilled_s_valence_electronsmode_Pauling_Electronegativitymode_Periodmode_Zunger_radii_summode_crystal_radiusmode_familiesmode_gilmor_number_of_valence_electronmode_groupmode_heat_atomization(kJ/mol)mode_heat_of_fusion_(kJ/mol)_mode_heat_of_vaporization_(kJ/mol)_mode_ionic_radiusmode_l_quantum_numbermode_metallic_valencemode_number_of_valence_electronsmode_outer_shell_electronsmode_polarizability(A^3)mode_specific_heat_(J/g_K)_mode_thermal_conductivity_(W/(m_K))_mode_valence_dmode_valence_fmode_valence_pmode_valence_srange_1st_ionization_potential_(kJ/mol)range_Allred-Rockow_electronegativityrange_Atomic_Numberrange_Atomic_Radiusrange_Atomic_Weightrange_Boiling_Point_(K)range_Cohesive_energyrange_Covalent_Radiusrange_Density_(g/mL)range_Gordy_electonegativityrange_MB_electonegativityrange_Melting_point_(K)range_Mendeleev_Numberrange_Metalrange_Metalliodrange_Miracle_Radius_[pm]range_Mulliken_ENrange_Nonmetalrange_Number_of_unfilled_d_valence_electronsrange_Number_of_unfilled_f_valence_electronsrange_Number_of_unfilled_p_valence_electronsrange_Number_of_unfilled_s_valence_electronsrange_Pauling_Electronegativityrange_Periodrange_Zunger_radii_sumrange_crystal_radiusrange_familiesrange_gilmor_number_of_valence_electronrange_grouprange_heat_atomization(kJ/mol)range_heat_of_fusion_(kJ/mol)_range_heat_of_vaporization_(kJ/mol)_range_ionic_radiusrange_l_quantum_numberrange_metallic_valencerange_number_of_valence_electronsrange_outer_shell_electronsrange_polarizability(A^3)range_specific_heat_(J/g_K)_range_thermal_conductivity_(W/(m_K))_range_valence_drange_valence_frange_valence_prange_valence_sformulatarget
Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64StringFloat64
1676.51.5233.01.7774.42444401.656.081.4058.8053.405852.22304.1549.51.00.0135.03.80.06.014.06.00.01.7654.52.540.7354.04.06.0595.522.45556.51.352.05.396.02.011.90.3540.654.00.00.02.025.50.0110.00.0623.4829748.50.770.1552.6950.203750.02141.03.50.00.01.00.20.01.00.00.00.00.1350.50.110.0550.01.01.081.51.55103.50.00.00.391.00.00.50.149.951.00.00.00.0702.01.5343.01.8397.90725150.156.851.5611.53.60962.222445.1553.01.00.0136.04.00.07.014.06.00.01.95.02.650.794.05.07.0677.024.0660.01.352.05.787.02.012.40.4950.65.00.00.02.0651.01.5123.01.7150.94153653.155.311.256.113.20212.182163.1546.01.00.0134.03.60.05.014.06.00.01.634.02.430.684.03.05.0514.020.9453.01.352.05.05.02.011.40.2130.73.00.00.02.0651.01.5123.01.7150.94153653.155.311.256.113.20212.182163.1546.01.00.0134.03.60.05.014.06.00.01.634.02.430.684.03.05.0514.020.9453.01.352.05.05.02.011.40.2130.73.00.00.02.051.00.0220.00.1246.96571497.01.540.315.390.40750.04282.07.00.00.02.00.40.02.00.00.00.00.271.00.220.110.02.02.0163.03.1207.00.00.00.782.00.01.00.2819.92.00.00.00.0Tc1V1248.539
2659.01.4747.51.865113.0232840.153.2651.4858.7554.517551.1151520.6547.51.00.0150.53.790.05.09.06.00.51.565.02.8550.883.52.57.0314.512.055265.21.552.54.227.01.515.60.275205.855.05.00.01.586.00.3818.50.41549.4770.00.2250.1050.2050.853850.035164.516.50.00.024.50.690.05.05.00.00.50.341.00.8150.170.50.54.023.50.99535.10.20.51.224.00.58.90.105195.155.05.00.00.5745.01.8566.02.28162.52840.153.491.598.965.37141.151685.1564.01.00.0175.04.480.010.014.06.01.01.96.03.671.054.03.011.0338.013.05300.31.753.05.4411.02.024.50.38401.010.010.00.02.0573.01.0929.01.4563.5462840.153.041.388.553.66371.081356.1531.01.00.0126.03.10.00.04.06.00.01.224.02.040.713.02.03.0291.011.06230.11.352.03.03.01.06.70.1710.70.00.00.01.0573.01.0929.01.4563.5462840.153.041.388.553.66371.081356.1531.01.00.0126.03.10.00.04.06.00.01.224.02.040.713.02.03.0291.011.06230.11.352.03.03.01.06.70.1710.70.00.00.01.0172.00.7637.00.8398.9540.00.450.210.411.70770.07329.033.00.00.049.01.380.010.010.00.01.00.682.01.630.341.01.08.047.01.9970.20.41.02.448.01.017.80.21390.310.010.00.01.0Cu1Dy166.8444
31081.62.138431.61.1973.0493653.832.6641.1885.19055.104581.98381.7374.80.60.0123.05.5180.44.014.04.80.02.233.81.5450.6725.22.613.2256.43.8593660.85911.190.43.8649.23.24.760.55458.09046.00.01.22.0256.320.7420819.680.50447.234461.1841.80480.35044.15141.423060.696254.7845.760.480.040.81.42560.484.80.01.440.00.6481.440.8040.29761.441.921.44173.282.7991746.45310.4320.480.69123.361.442.9280.388846.45154.80.01.440.01402.03.06648.01.61112.4111038.154.921.488.656.88342.85594.0582.01.00.0157.07.31.010.014.06.00.03.045.02.2150.927.05.015.0473.06.19299.571.551.04.4412.05.07.21.0496.810.00.03.02.0868.01.527.00.5614.006777.351.160.750.001253.91871.463.2570.00.00.072.04.330.00.014.03.00.01.692.00.540.34.01.012.0112.00.36042.79280.650.03.05.02.01.10.230.025980.00.00.02.0868.01.5248.01.61112.4111038.151.161.488.653.91871.4594.0570.01.00.0157.04.330.00.014.06.00.01.695.02.2150.924.01.012.0112.06.19299.571.550.04.4412.02.07.20.2396.810.00.00.02.0534.01.54641.01.0598.4043960.83.760.738.648752.96471.45530.812.01.00.085.02.971.010.00.03.00.01.353.01.6750.623.04.03.0361.05.831696.77720.91.01.447.03.06.10.8196.77410.00.03.00.0Cd3N291.5034

now trying with the jarvis database:

generatefeatures(d,elementdata="jarvis")

3 rows × 2,630 columns

avg_C-0avg_C-1avg_C-10avg_C-11avg_C-12avg_C-13avg_C-14avg_C-15avg_C-16avg_C-17avg_C-18avg_C-19avg_C-2avg_C-20avg_C-21avg_C-22avg_C-23avg_C-24avg_C-25avg_C-26avg_C-27avg_C-28avg_C-29avg_C-3avg_C-30avg_C-31avg_C-32avg_C-33avg_C-34avg_C-35avg_C-4avg_C-5avg_C-6avg_C-7avg_C-8avg_C-9avg_GVavg_KVavg_Xavg_X_add_voro_coordavg_X_mult_voro_coordavg_X_subs_atom_massavg_X_subs_atom_radavg_X_subs_bpavg_X_subs_elec_affavg_X_subs_first_ion_enavg_X_subs_hfusavg_X_subs_mol_volavg_X_subs_mpavg_X_subs_polzblavg_X_subs_therm_condavg_X_subs_voro_coordavg_Zavg_atom_massavg_atom_mass_add_Xavg_atom_mass_add_atom_radavg_atom_mass_add_therm_condavg_atom_mass_add_voro_coordavg_atom_mass_divi_atom_radavg_atom_mass_divi_bpavg_atom_mass_divi_first_ion_enavg_atom_mass_divi_hfusavg_atom_mass_divi_mol_volavg_atom_mass_divi_mpavg_atom_mass_divi_polzblavg_atom_mass_divi_therm_condavg_atom_mass_divi_voro_coordavg_atom_mass_mult_Xavg_atom_mass_mult_atom_radavg_atom_mass_mult_therm_condavg_atom_mass_mult_voro_coordavg_atom_mass_subs_Xavg_atom_mass_subs_atom_radavg_atom_mass_subs_bpavg_atom_mass_subs_elec_affavg_atom_mass_subs_first_ion_enavg_atom_mass_subs_hfusavg_atom_mass_subs_mol_volavg_atom_mass_subs_mpavg_atom_mass_subs_polzblavg_atom_mass_subs_therm_condavg_atom_mass_subs_voro_coordavg_atom_radavg_atom_rad_add_Xavg_atom_rad_add_therm_condavg_atom_rad_add_voro_coordavg_atom_rad_divi_atom_massavg_atom_rad_divi_bpavg_atom_rad_divi_first_ion_enavg_atom_rad_divi_hfusavg_atom_rad_divi_mol_volavg_atom_rad_divi_mpavg_atom_rad_divi_polzblavg_atom_rad_divi_therm_condavg_atom_rad_divi_voro_coordavg_atom_rad_mult_Xavg_atom_rad_mult_therm_condavg_atom_rad_mult_voro_coordavg_atom_rad_subs_Xavg_atom_rad_subs_atom_massavg_atom_rad_subs_bpavg_atom_rad_subs_elec_affavg_atom_rad_subs_first_ion_enavg_atom_rad_subs_hfusavg_atom_rad_subs_mol_volavg_atom_rad_subs_mpavg_atom_rad_subs_polzblavg_atom_rad_subs_therm_condavg_atom_rad_subs_voro_coordavg_avg_ion_radavg_blockavg_bpavg_bp_add_Xavg_bp_add_atom_massavg_bp_add_atom_radavg_bp_add_mpavg_bp_add_therm_condavg_bp_add_voro_coordavg_bp_divi_atom_massavg_bp_divi_atom_radavg_bp_divi_first_ion_enavg_bp_divi_hfusavg_bp_divi_mol_volavg_bp_divi_mpavg_bp_divi_polzblavg_bp_divi_therm_condavg_bp_divi_voro_coordavg_bp_mult_Xavg_bp_mult_atom_massavg_bp_mult_atom_radavg_bp_mult_mpavg_bp_mult_therm_condavg_bp_mult_voro_coordavg_bp_subs_Xavg_bp_subs_atom_massavg_bp_subs_atom_radavg_bp_subs_elec_affavg_bp_subs_first_ion_enavg_bp_subs_hfusavg_bp_subs_mol_volavg_bp_subs_mpavg_bp_subs_polzblavg_bp_subs_therm_condavg_bp_subs_voro_coordavg_coulmnavg_e1avg_e2avg_e3avg_elec_affavg_elec_aff_add_Xavg_elec_aff_add_atom_massavg_elec_aff_add_atom_radavg_elec_aff_add_bpavg_elec_aff_add_mol_volavg_elec_aff_add_mpavg_elec_aff_add_therm_condavg_elec_aff_add_voro_coordavg_elec_aff_mult_Xavg_elec_aff_mult_atom_massavg_elec_aff_mult_atom_radavg_elec_aff_mult_bpavg_elec_aff_mult_mol_volavg_elec_aff_mult_mpavg_elec_aff_mult_therm_condavg_elec_aff_mult_voro_coordavg_elec_aff_subs_Xavg_elec_aff_subs_atom_massavg_elec_aff_subs_atom_radavg_elec_aff_subs_bpavg_elec_aff_subs_first_ion_enavg_elec_aff_subs_hfusavg_elec_aff_subs_mol_volavg_elec_aff_subs_mpavg_elec_aff_subs_polzblavg_elec_aff_subs_therm_condavg_elec_aff_subs_voro_coordavg_first_ion_enavg_first_ion_en_add_Xavg_first_ion_en_add_atom_massavg_first_ion_en_add_atom_radavg_first_ion_en_add_bpavg_first_ion_en_add_elec_affavg_first_ion_en_add_mol_volavg_first_ion_en_add_mpavg_first_ion_en_add_therm_condavg_first_ion_en_add_voro_coordavg_first_ion_en_divi_atom_massavg_first_ion_en_divi_atom_radavg_first_ion_en_divi_bpavg_first_ion_en_divi_hfusavg_first_ion_en_divi_mol_volavg_first_ion_en_divi_mpavg_first_ion_en_divi_polzblavg_first_ion_en_divi_therm_condavg_first_ion_en_divi_voro_coordavg_first_ion_en_mult_Xavg_first_ion_en_mult_atom_massavg_first_ion_en_mult_atom_radavg_first_ion_en_mult_bpavg_first_ion_en_mult_elec_affavg_first_ion_en_mult_mol_volavg_first_ion_en_mult_mpavg_first_ion_en_mult_therm_condavg_first_ion_en_mult_voro_coordavg_first_ion_en_subs_Xavg_first_ion_en_subs_atom_massavg_first_ion_en_subs_atom_radavg_first_ion_en_subs_bpavg_first_ion_en_subs_elec_affavg_first_ion_en_subs_hfusavg_first_ion_en_subs_mol_volavg_first_ion_en_subs_mpavg_first_ion_en_subs_polzblavg_first_ion_en_subs_therm_condavg_first_ion_en_subs_voro_coordavg_hfusavg_hfus_add_Xavg_hfus_add_atom_massavg_hfus_add_atom_radavg_hfus_add_bpavg_hfus_add_elec_affavg_hfus_add_first_ion_enavg_hfus_add_mol_volavg_hfus_add_mpavg_hfus_add_polzblavg_hfus_add_therm_condavg_hfus_add_voro_coordavg_hfus_divi_atom_massavg_hfus_divi_atom_radavg_hfus_divi_bpavg_hfus_divi_first_ion_enavg_hfus_divi_mol_volavg_hfus_divi_mpavg_hfus_divi_polzblavg_hfus_divi_therm_condavg_hfus_divi_voro_coordavg_hfus_mult_Xavg_hfus_mult_atom_massavg_hfus_mult_atom_radavg_hfus_mult_bpavg_hfus_mult_elec_affavg_hfus_mult_first_ion_enavg_hfus_mult_mol_volavg_hfus_mult_mpavg_hfus_mult_polzblavg_hfus_mult_therm_condavg_hfus_mult_voro_coordavg_hfus_subs_Xavg_hfus_subs_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Another example:

using DataFrames
using CBFV
data = DataFrame("name"=>["Rb2Te","CdCl2","LaN"],"bandgap_eV"=>[1.88,3.51,1.12])
rename!(data,Dict("name"=>"formula","bandgap_eV"=>"target"))
features = generatefeatures(data)

3 rows × 266 columns

avg_1st_ionization_potential_(kJ/mol)avg_Allred-Rockow_electronegativityavg_Atomic_Numberavg_Atomic_Radiusavg_Atomic_Weightavg_Boiling_Point_(K)avg_Cohesive_energyavg_Covalent_Radiusavg_Density_(g/mL)avg_Gordy_electonegativityavg_MB_electonegativityavg_Melting_point_(K)avg_Mendeleev_Numberavg_Metalavg_Metalliodavg_Miracle_Radius_[pm]avg_Mulliken_ENavg_Nonmetalavg_Number_of_unfilled_d_valence_electronsavg_Number_of_unfilled_f_valence_electronsavg_Number_of_unfilled_p_valence_electronsavg_Number_of_unfilled_s_valence_electronsavg_Pauling_Electronegativityavg_Periodavg_Zunger_radii_sumavg_crystal_radiusavg_familiesavg_gilmor_number_of_valence_electronavg_groupavg_heat_atomization(kJ/mol)avg_heat_of_fusion_(kJ/mol)_avg_heat_of_vaporization_(kJ/mol)_avg_ionic_radiusavg_l_quantum_numberavg_metallic_valenceavg_number_of_valence_electronsavg_outer_shell_electronsavg_polarizability(A^3)avg_specific_heat_(J/g_K)_avg_thermal_conductivity_(W/(m_K))_avg_valence_davg_valence_favg_valence_pavg_valence_sdev_1st_ionization_potential_(kJ/mol)dev_Allred-Rockow_electronegativitydev_Atomic_Numberdev_Atomic_Radiusdev_Atomic_Weightdev_Boiling_Point_(K)dev_Cohesive_energydev_Covalent_Radiusdev_Density_(g/mL)dev_Gordy_electonegativitydev_MB_electonegativitydev_Melting_point_(K)dev_Mendeleev_Numberdev_Metaldev_Metallioddev_Miracle_Radius_[pm]dev_Mulliken_ENdev_Nonmetaldev_Number_of_unfilled_d_valence_electronsdev_Number_of_unfilled_f_valence_electronsdev_Number_of_unfilled_p_valence_electronsdev_Number_of_unfilled_s_valence_electronsdev_Pauling_Electronegativitydev_Perioddev_Zunger_radii_sumdev_crystal_radiusdev_familiesdev_gilmor_number_of_valence_electrondev_groupdev_heat_atomization(kJ/mol)dev_heat_of_fusion_(kJ/mol)_dev_heat_of_vaporization_(kJ/mol)_dev_ionic_radiusdev_l_quantum_numberdev_metallic_valencedev_number_of_valence_electronsdev_outer_shell_electronsdev_polarizability(A^3)dev_specific_heat_(J/g_K)_dev_thermal_conductivity_(W/(m_K))_dev_valence_ddev_valence_fdev_valence_pdev_valence_smax_1st_ionization_potential_(kJ/mol)max_Allred-Rockow_electronegativitymax_Atomic_Numbermax_Atomic_Radiusmax_Atomic_Weightmax_Boiling_Point_(K)max_Cohesive_energymax_Covalent_Radiusmax_Density_(g/mL)max_Gordy_electonegativitymax_MB_electonegativitymax_Melting_point_(K)max_Mendeleev_Numbermax_Metalmax_Metalliodmax_Miracle_Radius_[pm]max_Mulliken_ENmax_Nonmetalmax_Number_of_unfilled_d_valence_electronsmax_Number_of_unfilled_f_valence_electronsmax_Number_of_unfilled_p_valence_electronsmax_Number_of_unfilled_s_valence_electronsmax_Pauling_Electronegativitymax_Periodmax_Zunger_radii_summax_crystal_radiusmax_familiesmax_gilmor_number_of_valence_electronmax_groupmax_heat_atomization(kJ/mol)max_heat_of_fusion_(kJ/mol)_max_heat_of_vaporization_(kJ/mol)_max_ionic_radiusmax_l_quantum_numbermax_metallic_valencemax_number_of_valence_electronsmax_outer_shell_electronsmax_polarizability(A^3)max_specific_heat_(J/g_K)_max_thermal_conductivity_(W/(m_K))_max_valence_dmax_valence_fmax_valence_pmax_valence_smin_1st_ionization_potential_(kJ/mol)min_Allred-Rockow_electronegativitymin_Atomic_Numbermin_Atomic_Radiusmin_Atomic_Weightmin_Boiling_Point_(K)min_Cohesive_energymin_Covalent_Radiusmin_Density_(g/mL)min_Gordy_electonegativitymin_MB_electonegativitymin_Melting_point_(K)min_Mendeleev_Numbermin_Metalmin_Metalliodmin_Miracle_Radius_[pm]min_Mulliken_ENmin_Nonmetalmin_Number_of_unfilled_d_valence_electronsmin_Number_of_unfilled_f_valence_electronsmin_Number_of_unfilled_p_valence_electronsmin_Number_of_unfilled_s_valence_electronsmin_Pauling_Electronegativitymin_Periodmin_Zunger_radii_summin_crystal_radiusmin_familiesmin_gilmor_number_of_valence_electronmin_groupmin_heat_atomization(kJ/mol)min_heat_of_fusion_(kJ/mol)_min_heat_of_vaporization_(kJ/mol)_min_ionic_radiusmin_l_quantum_numbermin_metallic_valencemin_number_of_valence_electronsmin_outer_shell_electronsmin_polarizability(A^3)min_specific_heat_(J/g_K)_min_thermal_conductivity_(W/(m_K))_min_valence_dmin_valence_fmin_valence_pmin_valence_smode_1st_ionization_potential_(kJ/mol)mode_Allred-Rockow_electronegativitymode_Atomic_Numbermode_Atomic_Radiusmode_Atomic_Weightmode_Boiling_Point_(K)mode_Cohesive_energymode_Covalent_Radiusmode_Density_(g/mL)mode_Gordy_electonegativitymode_MB_electonegativitymode_Melting_point_(K)mode_Mendeleev_Numbermode_Metalmode_Metalliodmode_Miracle_Radius_[pm]mode_Mulliken_ENmode_Nonmetalmode_Number_of_unfilled_d_valence_electronsmode_Number_of_unfilled_f_valence_electronsmode_Number_of_unfilled_p_valence_electronsmode_Number_of_unfilled_s_valence_electronsmode_Pauling_Electronegativitymode_Periodmode_Zunger_radii_summode_crystal_radiusmode_familiesmode_gilmor_number_of_valence_electronmode_groupmode_heat_atomization(kJ/mol)mode_heat_of_fusion_(kJ/mol)_mode_heat_of_vaporization_(kJ/mol)_mode_ionic_radiusmode_l_quantum_numbermode_metallic_valencemode_number_of_valence_electronsmode_outer_shell_electronsmode_polarizability(A^3)mode_specific_heat_(J/g_K)_mode_thermal_conductivity_(W/(m_K))_mode_valence_dmode_valence_fmode_valence_pmode_valence_srange_1st_ionization_potential_(kJ/mol)range_Allred-Rockow_electronegativityrange_Atomic_Numberrange_Atomic_Radiusrange_Atomic_Weightrange_Boiling_Point_(K)range_Cohesive_energyrange_Covalent_Radiusrange_Density_(g/mL)range_Gordy_electonegativityrange_MB_electonegativityrange_Melting_point_(K)range_Mendeleev_Numberrange_Metalrange_Metalliodrange_Miracle_Radius_[pm]range_Mulliken_ENrange_Nonmetalrange_Number_of_unfilled_d_valence_electronsrange_Number_of_unfilled_f_valence_electronsrange_Number_of_unfilled_p_valence_electronsrange_Number_of_unfilled_s_valence_electronsrange_Pauling_Electronegativityrange_Periodrange_Zunger_radii_sumrange_crystal_radiusrange_familiesrange_gilmor_number_of_valence_electronrange_grouprange_heat_atomization(kJ/mol)range_heat_of_fusion_(kJ/mol)_range_heat_of_vaporization_(kJ/mol)_range_ionic_radiusrange_l_quantum_numberrange_metallic_valencerange_number_of_valence_electronsrange_outer_shell_electronsrange_polarizability(A^3)range_specific_heat_(J/g_K)_range_thermal_conductivity_(W/(m_K))_range_valence_drange_valence_frange_valence_prange_valence_sformulatarget
Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64StringFloat64
1558.3331.1942.02.1766799.51191060.421.2981.856673.13.939671.32667448.91732.66670.6666670.0209.3333.390.3333336.6666714.04.666670.6666671.246675.03.291.476672.666672.666676.0123.07.2913365.66072.033330.3333331.333332.666671.3333333.36670.30866739.58333.333330.01.333331.33333207.1110.6453336.666670.63111118.7254135.0220.5946670.3377782.093331.001420.702222182.48938.22220.4444440.046.22221.40.4444444.444441.77636e-151.777780.4444440.5688890.01.080.2444442.222222.222226.6666749.33336.799118.740440.4222220.4444440.4444442.222220.44444418.57780.072444424.82224.444440.01.777780.444444869.02.15852.02.65127.61262.952.192.116.245.44182.38722.6590.01.00.0244.05.491.010.014.06.01.02.15.04.11.666.06.016.0197.017.4972.2162.351.02.06.02.047.30.36358.210.00.04.02.0403.00.70637.01.2385.4678959.150.8521.351.533.18860.8312.054.00.00.0140.02.340.00.014.02.00.00.825.01.671.111.01.01.086.02.19252.551.40.01.01.01.05.50.22.350.00.00.01.0403.00.70637.02.6585.4678959.150.8522.111.533.18860.8312.054.01.00.0244.02.340.010.014.06.01.00.825.04.11.661.01.01.086.02.19272.2162.350.01.01.01.047.30.36358.20.00.00.01.0466.01.45215.01.4242.1322303.81.3380.764.712.25321.58410.686.01.00.0104.03.151.010.00.04.01.01.280.02.430.555.05.015.0111.015.29819.6660.951.01.05.01.041.80.16355.8510.00.04.01.0Rb2Te1.88
21123.332.4193327.33331.0633361.1055505.0831.321.153332.885475.86932.45333312.78386.00.3333330.053.4116.976670.6666676.6666714.02.666670.02.673.666671.411671.426.666675.015.3333118.04.2173339.991.183330.6666671.488.666675.333333.866670.39666732.27263.333330.03.333332.0170.2220.59955613.77780.36444434.2037355.3780.1066670.2177783.843021.30040.702222187.51110.66670.4444440.069.05931.764440.4444444.444441.77636e-152.222220.00.6533330.8888890.5355560.3333331.777782.666672.222224.01.3164439.720.2444440.4444441.973332.222222.222222.222220.11111143.01834.444440.02.222220.01251.02.86948.01.61112.4111038.151.41.488.656.84462.98594.0594.01.00.0157.08.31.010.014.06.00.03.165.02.2151.678.07.017.0121.06.19299.571.551.04.4412.07.07.20.4896.810.00.05.02.0868.01.5217.00.7935.4527238.551.160.990.003213.91871.4172.1570.00.00.01.616474.330.00.014.01.00.01.693.01.010.924.01.012.0112.03.2310.21.00.00.07.02.02.20.230.00890.00.00.02.01251.02.86917.00.7935.4527238.551.40.990.003216.84462.98172.1594.00.00.01.616478.31.010.014.01.00.03.163.01.011.678.07.017.0121.03.2310.21.01.00.07.07.02.20.480.00890.00.05.02.0383.01.34931.00.8276.9583799.60.240.498.646792.92591.58421.924.01.00.0155.3843.971.010.00.05.00.01.472.01.2050.754.06.05.09.02.96289.370.551.04.445.05.05.00.2596.791110.00.05.00.0CdCl23.51
3970.02.07832.01.25576.45611902.254.6951.223.075635.70012.1628.247.50.50.0129.55.20.59.514.04.50.02.074.01.810.835.03.09.0448.03.2802208.3961.31.53.04.03.516.10.6156.762990.50.01.52.0432.00.98825.00.69562.44941824.90.2250.473.074371.18330.75564.9534.50.50.057.52.10.50.50.01.50.00.972.01.270.532.02.06.025.02.9198205.6040.650.50.01.01.515.00.4256.737010.50.01.50.01402.03.06657.01.95138.9053727.154.921.696.156.88342.851193.1582.01.00.0187.07.31.010.014.06.00.03.046.03.081.367.05.015.0473.06.2414.01.952.03.05.05.031.11.0413.51.00.03.02.0538.01.097.00.5614.006777.354.470.750.001254.51681.3563.2513.00.00.072.03.10.09.014.03.00.01.12.00.540.33.01.03.0423.00.36042.79280.651.03.03.02.01.10.190.025980.00.00.02.0538.01.097.00.5614.006777.354.470.750.001254.51681.3563.2513.00.00.072.03.10.09.014.03.00.01.12.00.540.33.01.03.0423.00.36042.79280.651.03.03.02.01.10.190.025980.00.00.02.0864.01.97650.01.39124.8993649.80.450.946.148752.36661.51129.969.01.00.0115.04.21.01.00.03.00.01.944.02.541.064.04.012.050.05.8396411.2071.31.00.02.03.030.00.8513.4741.00.03.00.0LaN1.12

Here is an example with an existing feature combined with the generated features:

using DataFrames
using CBFV
data = DataFrame(:formula=>["B2O3","Be1I2","Be1F3Li1"],
                 :temperature=>[1400.00,1200.0,1100.00],
                 :heat_capacity=>[89.115,134.306,192.464])
rename!(data,Dict(:heat_capacity=>:target))
features = generatefeatures(data,combine=true)

3 rows × 267 columns

avg_1st_ionization_potential_(kJ/mol)avg_Allred-Rockow_electronegativityavg_Atomic_Numberavg_Atomic_Radiusavg_Atomic_Weightavg_Boiling_Point_(K)avg_Cohesive_energyavg_Covalent_Radiusavg_Density_(g/mL)avg_Gordy_electonegativityavg_MB_electonegativityavg_Melting_point_(K)avg_Mendeleev_Numberavg_Metalavg_Metalliodavg_Miracle_Radius_[pm]avg_Mulliken_ENavg_Nonmetalavg_Number_of_unfilled_d_valence_electronsavg_Number_of_unfilled_f_valence_electronsavg_Number_of_unfilled_p_valence_electronsavg_Number_of_unfilled_s_valence_electronsavg_Pauling_Electronegativityavg_Periodavg_Zunger_radii_sumavg_crystal_radiusavg_familiesavg_gilmor_number_of_valence_electronavg_groupavg_heat_atomization(kJ/mol)avg_heat_of_fusion_(kJ/mol)_avg_heat_of_vaporization_(kJ/mol)_avg_ionic_radiusavg_l_quantum_numberavg_metallic_valenceavg_number_of_valence_electronsavg_outer_shell_electronsavg_polarizability(A^3)avg_specific_heat_(J/g_K)_avg_thermal_conductivity_(W/(m_K))_avg_valence_davg_valence_favg_valence_pavg_valence_sdev_1st_ionization_potential_(kJ/mol)dev_Allred-Rockow_electronegativitydev_Atomic_Numberdev_Atomic_Radiusdev_Atomic_Weightdev_Boiling_Point_(K)dev_Cohesive_energydev_Covalent_Radiusdev_Density_(g/mL)dev_Gordy_electonegativitydev_MB_electonegativitydev_Melting_point_(K)dev_Mendeleev_Numberdev_Metaldev_Metallioddev_Miracle_Radius_[pm]dev_Mulliken_ENdev_Nonmetaldev_Number_of_unfilled_d_valence_electronsdev_Number_of_unfilled_f_valence_electronsdev_Number_of_unfilled_p_valence_electronsdev_Number_of_unfilled_s_valence_electronsdev_Pauling_Electronegativitydev_Perioddev_Zunger_radii_sumdev_crystal_radiusdev_familiesdev_gilmor_number_of_valence_electrondev_groupdev_heat_atomization(kJ/mol)dev_heat_of_fusion_(kJ/mol)_dev_heat_of_vaporization_(kJ/mol)_dev_ionic_radiusdev_l_quantum_numberdev_metallic_valencedev_number_of_valence_electronsdev_outer_shell_electronsdev_polarizability(A^3)dev_specific_heat_(J/g_K)_dev_thermal_conductivity_(W/(m_K))_dev_valence_ddev_valence_fdev_valence_pdev_valence_smax_1st_ionization_potential_(kJ/mol)max_Allred-Rockow_electronegativitymax_Atomic_Numbermax_Atomic_Radiusmax_Atomic_Weightmax_Boiling_Point_(K)max_Cohesive_energymax_Covalent_Radiusmax_Density_(g/mL)max_Gordy_electonegativitymax_MB_electonegativitymax_Melting_point_(K)max_Mendeleev_Numbermax_Metalmax_Metalliodmax_Miracle_Radius_[pm]max_Mulliken_ENmax_Nonmetalmax_Number_of_unfilled_d_valence_electronsmax_Number_of_unfilled_f_valence_electronsmax_Number_of_unfilled_p_valence_electronsmax_Number_of_unfilled_s_valence_electronsmax_Pauling_Electronegativitymax_Periodmax_Zunger_radii_summax_crystal_radiusmax_familiesmax_gilmor_number_of_valence_electronmax_groupmax_heat_atomization(kJ/mol)max_heat_of_fusion_(kJ/mol)_max_heat_of_vaporization_(kJ/mol)_max_ionic_radiusmax_l_quantum_numbermax_metallic_valencemax_number_of_valence_electronsmax_outer_shell_electronsmax_polarizability(A^3)max_specific_heat_(J/g_K)_max_thermal_conductivity_(W/(m_K))_max_valence_dmax_valence_fmax_valence_pmax_valence_smin_1st_ionization_potential_(kJ/mol)min_Allred-Rockow_electronegativitymin_Atomic_Numbermin_Atomic_Radiusmin_Atomic_Weightmin_Boiling_Point_(K)min_Cohesive_energymin_Covalent_Radiusmin_Density_(g/mL)min_Gordy_electonegativitymin_MB_electonegativitymin_Melting_point_(K)min_Mendeleev_Numbermin_Metalmin_Metalliodmin_Miracle_Radius_[pm]min_Mulliken_ENmin_Nonmetalmin_Number_of_unfilled_d_valence_electronsmin_Number_of_unfilled_f_valence_electronsmin_Number_of_unfilled_p_valence_electronsmin_Number_of_unfilled_s_valence_electronsmin_Pauling_Electronegativitymin_Periodmin_Zunger_radii_summin_crystal_radiusmin_familiesmin_gilmor_number_of_valence_electronmin_groupmin_heat_atomization(kJ/mol)min_heat_of_fusion_(kJ/mol)_min_heat_of_vaporization_(kJ/mol)_min_ionic_radiusmin_l_quantum_numbermin_metallic_valencemin_number_of_valence_electronsmin_outer_shell_electronsmin_polarizability(A^3)min_specific_heat_(J/g_K)_min_thermal_conductivity_(W/(m_K))_min_valence_dmin_valence_fmin_valence_pmin_valence_smode_1st_ionization_potential_(kJ/mol)mode_Allred-Rockow_electronegativitymode_Atomic_Numbermode_Atomic_Radiusmode_Atomic_Weightmode_Boiling_Point_(K)mode_Cohesive_energymode_Covalent_Radiusmode_Density_(g/mL)mode_Gordy_electonegativitymode_MB_electonegativitymode_Melting_point_(K)mode_Mendeleev_Numbermode_Metalmode_Metalliodmode_Miracle_Radius_[pm]mode_Mulliken_ENmode_Nonmetalmode_Number_of_unfilled_d_valence_electronsmode_Number_of_unfilled_f_valence_electronsmode_Number_of_unfilled_p_valence_electronsmode_Number_of_unfilled_s_valence_electronsmode_Pauling_Electronegativitymode_Periodmode_Zunger_radii_summode_crystal_radiusmode_familiesmode_gilmor_number_of_valence_electronmode_groupmode_heat_atomization(kJ/mol)mode_heat_of_fusion_(kJ/mol)_mode_heat_of_vaporization_(kJ/mol)_mode_ionic_radiusmode_l_quantum_numbermode_metallic_valencemode_number_of_valence_electronsmode_outer_shell_electronsmode_polarizability(A^3)mode_specific_heat_(J/g_K)_mode_thermal_conductivity_(W/(m_K))_mode_valence_dmode_valence_fmode_valence_pmode_valence_srange_1st_ionization_potential_(kJ/mol)range_Allred-Rockow_electronegativityrange_Atomic_Numberrange_Atomic_Radiusrange_Atomic_Weightrange_Boiling_Point_(K)range_Cohesive_energyrange_Covalent_Radiusrange_Density_(g/mL)range_Gordy_electonegativityrange_MB_electonegativityrange_Melting_point_(K)range_Mendeleev_Numberrange_Metalrange_Metalliodrange_Miracle_Radius_[pm]range_Mulliken_ENrange_Nonmetalrange_Number_of_unfilled_d_valence_electronsrange_Number_of_unfilled_f_valence_electronsrange_Number_of_unfilled_p_valence_electronsrange_Number_of_unfilled_s_valence_electronsrange_Pauling_Electronegativityrange_Periodrange_Zunger_radii_sumrange_crystal_radiusrange_familiesrange_gilmor_number_of_valence_electronrange_grouprange_heat_atomization(kJ/mol)range_heat_of_fusion_(kJ/mol)_range_heat_of_vaporization_(kJ/mol)_range_ionic_radiusrange_l_quantum_numberrange_metallic_valencerange_number_of_valence_electronsrange_outer_shell_electronsrange_polarizability(A^3)range_specific_heat_(J/g_K)_range_thermal_conductivity_(W/(m_K))_range_valence_drange_valence_frange_valence_prange_valence_stemperatureformulatarget
Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64Float64StringFloat64
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