From c25f3db38586e068847c22eb921c67bcdcd0c3b7 Mon Sep 17 00:00:00 2001 From: 08haganh <08haganh@gmail.com> Date: Thu, 21 Apr 2022 10:35:20 +0100 Subject: [PATCH 1/3] add random test predictions --- data/random_preds_txt.txt | 70 +++++++++++++++++++++++++++++++++++++++ data/random_test_preds.py | 21 ++++++++++++ 2 files changed, 91 insertions(+) create mode 100644 data/random_preds_txt.txt create mode 100644 data/random_test_preds.py diff --git a/data/random_preds_txt.txt b/data/random_preds_txt.txt new file mode 100644 index 0000000..82c91f5 --- /dev/null +++ b/data/random_preds_txt.txt @@ -0,0 +1,70 @@ +-5.695889739056666512e-01 +-1.192275944641891794e+00 +-4.215370488507216296e-01 +4.368600042569423803e-01 +-1.286308862363126693e+00 +-1.286292762393139277e+00 +4.919554116336015692e-01 +-3.041088235741442602e-01 +-1.517074688599887367e+00 +-5.246305370726538353e-01 +-1.511135236846397278e+00 +-1.513402542295812836e+00 +-8.194095407321640989e-01 +-2.932932330032656409e+00 +-2.748216110062621453e+00 +-1.608091217852280153e+00 +-2.049913490836058116e+00 +-7.485237250240777129e-01 +-1.947135229909732868e+00 +-2.441653351798571236e+00 +3.805896610521375401e-01 +-1.278093945863539194e+00 +-9.904670309227316949e-01 +-2.453856944755335334e+00 +-1.590533002236201643e+00 +-9.479126450561019546e-01 +-2.185401492526285239e+00 +-6.882625600860521331e-01 +-1.645700002700650977e+00 +-1.342735409770094979e+00 +-1.646747252893447255e+00 +7.597349659107215381e-01 +-1.069924024887592751e+00 +-2.093924546476854331e+00 +-2.500654262714528953e-01 +-2.253899454613944364e+00 +-8.518675154989738818e-01 +-2.978424225348610399e+00 +-2.359163991984318365e+00 +-8.636375410842952460e-01 +-3.325162268929594545e-01 +-8.886370203890171515e-01 +-1.170097711454125555e+00 +-1.351963204199837287e+00 +-2.506589831978591754e+00 +-1.762598021374962354e+00 +-1.508410107483413309e+00 +-2.002890114520172737e-02 +-7.197213111708289368e-01 +-2.785600486770762885e+00 +-7.388774991866784436e-01 +-1.434316188380989399e+00 +-1.720506672359810585e+00 +-4.568521973463838259e-01 +-4.564593923767823469e-02 +-1.434350418523682169e-01 +-1.879660588313006864e+00 +-1.359914922113586666e+00 +-7.318370123476212186e-01 +-1.000268859323998338e-01 +-1.526586777337473055e+00 +-1.238753186061890332e+00 +-2.141607360149942352e+00 +-2.229739335607440864e+00 +-2.598905732183031114e-01 +2.732987810981362120e-01 +-1.127304268648317453e+00 +-7.258088349966862474e-02 +-7.020523508287043191e-01 +-1.689320033021694201e+00 diff --git a/data/random_test_preds.py b/data/random_test_preds.py new file mode 100644 index 0000000..57b1bbb --- /dev/null +++ b/data/random_test_preds.py @@ -0,0 +1,21 @@ +# Generate random numbers +import numpy as np +import pandas as pd + +# Set random seed +np.random.seed(42) + +# Load data +train_set = pd.read_csv('Train.csv') +test_set = pd.read_csv('Test_Input.csv') +len_test = test_set.shape[0] +energies = train_set['Energy'].astype(np.float32).values + +# Random predictions sampled from standard distribution of train set +mean = np.mean(energies) +std = np.std(energies) +random_preds = np.random.normal(loc=mean,scale=std,size=len_test) + +# Save values +np.savetxt('random_preds_txt.txt',random_preds) + From c593ca1e15093e2298433cd0bb61e92b751f8ec4 Mon Sep 17 00:00:00 2001 From: 08haganh <08haganh@gmail.com> Date: Thu, 21 Apr 2022 10:38:05 +0100 Subject: [PATCH 2/3] add random test predictions --- data/random_test_preds.py | 2 +- data/task_1_predictions.csv | 70 +++++++++++++++++++++++++++++++++++++ 2 files changed, 71 insertions(+), 1 deletion(-) create mode 100644 data/task_1_predictions.csv diff --git a/data/random_test_preds.py b/data/random_test_preds.py index 57b1bbb..1fb6d00 100644 --- a/data/random_test_preds.py +++ b/data/random_test_preds.py @@ -17,5 +17,5 @@ random_preds = np.random.normal(loc=mean,scale=std,size=len_test) # Save values -np.savetxt('random_preds_txt.txt',random_preds) +np.savetxt('task_1_predictions.csv',random_preds) diff --git a/data/task_1_predictions.csv b/data/task_1_predictions.csv new file mode 100644 index 0000000..82c91f5 --- /dev/null +++ b/data/task_1_predictions.csv @@ -0,0 +1,70 @@ +-5.695889739056666512e-01 +-1.192275944641891794e+00 +-4.215370488507216296e-01 +4.368600042569423803e-01 +-1.286308862363126693e+00 +-1.286292762393139277e+00 +4.919554116336015692e-01 +-3.041088235741442602e-01 +-1.517074688599887367e+00 +-5.246305370726538353e-01 +-1.511135236846397278e+00 +-1.513402542295812836e+00 +-8.194095407321640989e-01 +-2.932932330032656409e+00 +-2.748216110062621453e+00 +-1.608091217852280153e+00 +-2.049913490836058116e+00 +-7.485237250240777129e-01 +-1.947135229909732868e+00 +-2.441653351798571236e+00 +3.805896610521375401e-01 +-1.278093945863539194e+00 +-9.904670309227316949e-01 +-2.453856944755335334e+00 +-1.590533002236201643e+00 +-9.479126450561019546e-01 +-2.185401492526285239e+00 +-6.882625600860521331e-01 +-1.645700002700650977e+00 +-1.342735409770094979e+00 +-1.646747252893447255e+00 +7.597349659107215381e-01 +-1.069924024887592751e+00 +-2.093924546476854331e+00 +-2.500654262714528953e-01 +-2.253899454613944364e+00 +-8.518675154989738818e-01 +-2.978424225348610399e+00 +-2.359163991984318365e+00 +-8.636375410842952460e-01 +-3.325162268929594545e-01 +-8.886370203890171515e-01 +-1.170097711454125555e+00 +-1.351963204199837287e+00 +-2.506589831978591754e+00 +-1.762598021374962354e+00 +-1.508410107483413309e+00 +-2.002890114520172737e-02 +-7.197213111708289368e-01 +-2.785600486770762885e+00 +-7.388774991866784436e-01 +-1.434316188380989399e+00 +-1.720506672359810585e+00 +-4.568521973463838259e-01 +-4.564593923767823469e-02 +-1.434350418523682169e-01 +-1.879660588313006864e+00 +-1.359914922113586666e+00 +-7.318370123476212186e-01 +-1.000268859323998338e-01 +-1.526586777337473055e+00 +-1.238753186061890332e+00 +-2.141607360149942352e+00 +-2.229739335607440864e+00 +-2.598905732183031114e-01 +2.732987810981362120e-01 +-1.127304268648317453e+00 +-7.258088349966862474e-02 +-7.020523508287043191e-01 +-1.689320033021694201e+00 From 76fe058f5885b3bf59326903d2ced845b02c1698 Mon Sep 17 00:00:00 2001 From: 08haganh <08haganh@gmail.com> Date: Thu, 21 Apr 2022 16:02:57 +0100 Subject: [PATCH 3/3] add 2d descriptors --- data/2d_descriptors/facet_list.txt | 16 ++ data/2d_descriptors/metal_atomic_desc.csv | 285 +++++++++++++++++++++ data/2d_descriptors/metal_magpie_desc.csv | 285 +++++++++++++++++++++ data/2d_descriptors/metal_meredig_desc.csv | 285 +++++++++++++++++++++ data/2d_descriptors/metal_valence_desc.csv | 285 +++++++++++++++++++++ data/2d_descriptors/total_atomic_desc.csv | 285 +++++++++++++++++++++ data/2d_descriptors/total_magpie_desc.csv | 285 +++++++++++++++++++++ data/2d_descriptors/total_meredig_desc.csv | 285 +++++++++++++++++++++ data/2d_descriptors/total_valence_desc.csv | 285 +++++++++++++++++++++ data/make_2d_descriptors.py | 82 ++++++ 10 files changed, 2378 insertions(+) create mode 100644 data/2d_descriptors/facet_list.txt create mode 100644 data/2d_descriptors/metal_atomic_desc.csv create mode 100644 data/2d_descriptors/metal_magpie_desc.csv create mode 100644 data/2d_descriptors/metal_meredig_desc.csv create mode 100644 data/2d_descriptors/metal_valence_desc.csv create mode 100644 data/2d_descriptors/total_atomic_desc.csv create mode 100644 data/2d_descriptors/total_magpie_desc.csv create mode 100644 data/2d_descriptors/total_meredig_desc.csv create mode 100644 data/2d_descriptors/total_valence_desc.csv create mode 100644 data/make_2d_descriptors.py diff --git a/data/2d_descriptors/facet_list.txt b/data/2d_descriptors/facet_list.txt new file mode 100644 index 0000000..15a51d9 --- /dev/null +++ b/data/2d_descriptors/facet_list.txt @@ -0,0 +1,16 @@ +111 +211 +110 +100 +111-(4x4) +111-(2x2) +111-(1x1) +311 +532 +533 +310 +511 +hcp0001 +001 +1 +0001step diff --git a/data/2d_descriptors/metal_atomic_desc.csv 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MendeleevNumber,MagpieData mean MendeleevNumber,MagpieData avg_dev MendeleevNumber,MagpieData mode MendeleevNumber,MagpieData minimum AtomicWeight,MagpieData maximum AtomicWeight,MagpieData range AtomicWeight,MagpieData mean AtomicWeight,MagpieData avg_dev AtomicWeight,MagpieData mode AtomicWeight,MagpieData minimum MeltingT,MagpieData maximum MeltingT,MagpieData range MeltingT,MagpieData mean MeltingT,MagpieData avg_dev MeltingT,MagpieData mode MeltingT,MagpieData minimum Column,MagpieData maximum Column,MagpieData range Column,MagpieData mean Column,MagpieData avg_dev Column,MagpieData mode Column,MagpieData minimum Row,MagpieData maximum Row,MagpieData range Row,MagpieData mean Row,MagpieData avg_dev Row,MagpieData mode Row,MagpieData minimum CovalentRadius,MagpieData maximum CovalentRadius,MagpieData range CovalentRadius,MagpieData mean CovalentRadius,MagpieData avg_dev CovalentRadius,MagpieData mode CovalentRadius,MagpieData minimum Electronegativity,MagpieData maximum Electronegativity,MagpieData range Electronegativity,MagpieData mean Electronegativity,MagpieData avg_dev Electronegativity,MagpieData mode Electronegativity,MagpieData minimum NsValence,MagpieData maximum NsValence,MagpieData range NsValence,MagpieData mean NsValence,MagpieData avg_dev NsValence,MagpieData mode NsValence,MagpieData minimum NpValence,MagpieData maximum NpValence,MagpieData range NpValence,MagpieData mean NpValence,MagpieData avg_dev NpValence,MagpieData mode NpValence,MagpieData minimum NdValence,MagpieData maximum NdValence,MagpieData range NdValence,MagpieData mean NdValence,MagpieData avg_dev NdValence,MagpieData mode NdValence,MagpieData minimum NfValence,MagpieData maximum NfValence,MagpieData range NfValence,MagpieData mean NfValence,MagpieData avg_dev NfValence,MagpieData mode NfValence,MagpieData minimum NValence,MagpieData maximum NValence,MagpieData range NValence,MagpieData mean NValence,MagpieData avg_dev NValence,MagpieData mode NValence,MagpieData minimum 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fraction,S fraction,Cl fraction,Ar fraction,K fraction,Ca fraction,Sc fraction,Ti fraction,V fraction,Cr fraction,Mn fraction,Fe fraction,Co fraction,Ni fraction,Cu fraction,Zn fraction,Ga fraction,Ge fraction,As fraction,Se fraction,Br fraction,Kr fraction,Rb fraction,Sr fraction,Y fraction,Zr fraction,Nb fraction,Mo fraction,Tc fraction,Ru fraction,Rh fraction,Pd fraction,Ag fraction,Cd fraction,In fraction,Sn fraction,Sb fraction,Te fraction,I fraction,Xe fraction,Cs fraction,Ba fraction,La fraction,Ce fraction,Pr fraction,Nd fraction,Pm fraction,Sm fraction,Eu fraction,Gd fraction,Tb fraction,Dy fraction,Ho fraction,Er fraction,Tm fraction,Yb fraction,Lu fraction,Hf fraction,Ta fraction,W fraction,Re fraction,Os fraction,Ir fraction,Pt fraction,Au fraction,Hg fraction,Tl fraction,Pb fraction,Bi fraction,Po fraction,At fraction,Rn fraction,Fr fraction,Ra fraction,Ac fraction,Th fraction,Pa fraction,U fraction,Np fraction,Pu fraction,Am fraction,Cm fraction,Bk fraction,Cf fraction,Es 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Electronegativity,MagpieData maximum Electronegativity,MagpieData range Electronegativity,MagpieData mean Electronegativity,MagpieData avg_dev Electronegativity,MagpieData mode Electronegativity,MagpieData minimum NsValence,MagpieData maximum NsValence,MagpieData range NsValence,MagpieData mean NsValence,MagpieData avg_dev NsValence,MagpieData mode NsValence,MagpieData minimum NpValence,MagpieData maximum NpValence,MagpieData range NpValence,MagpieData mean NpValence,MagpieData avg_dev NpValence,MagpieData mode NpValence,MagpieData minimum NdValence,MagpieData maximum NdValence,MagpieData range NdValence,MagpieData mean NdValence,MagpieData avg_dev NdValence,MagpieData mode NdValence,MagpieData minimum NfValence,MagpieData maximum NfValence,MagpieData range NfValence,MagpieData mean NfValence,MagpieData avg_dev NfValence,MagpieData mode NfValence,MagpieData minimum NValence,MagpieData maximum NValence,MagpieData range NValence,MagpieData mean NValence,MagpieData avg_dev 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diff --git a/data/2d_descriptors/total_meredig_desc.csv b/data/2d_descriptors/total_meredig_desc.csv new file mode 100644 index 0000000..1b6da1c --- /dev/null +++ b/data/2d_descriptors/total_meredig_desc.csv @@ -0,0 +1,285 @@ +ID,H fraction,He fraction,Li fraction,Be fraction,B fraction,C fraction,N fraction,O fraction,F fraction,Ne fraction,Na fraction,Mg fraction,Al fraction,Si fraction,P fraction,S fraction,Cl fraction,Ar fraction,K fraction,Ca fraction,Sc fraction,Ti fraction,V fraction,Cr fraction,Mn fraction,Fe fraction,Co fraction,Ni fraction,Cu fraction,Zn fraction,Ga fraction,Ge fraction,As fraction,Se fraction,Br fraction,Kr fraction,Rb fraction,Sr fraction,Y fraction,Zr fraction,Nb fraction,Mo fraction,Tc fraction,Ru fraction,Rh fraction,Pd fraction,Ag fraction,Cd fraction,In fraction,Sn fraction,Sb fraction,Te fraction,I fraction,Xe fraction,Cs fraction,Ba fraction,La fraction,Ce fraction,Pr fraction,Nd fraction,Pm fraction,Sm fraction,Eu fraction,Gd fraction,Tb fraction,Dy fraction,Ho fraction,Er fraction,Tm fraction,Yb fraction,Lu fraction,Hf fraction,Ta fraction,W fraction,Re fraction,Os fraction,Ir fraction,Pt fraction,Au fraction,Hg fraction,Tl fraction,Pb fraction,Bi fraction,Po fraction,At fraction,Rn fraction,Fr fraction,Ra fraction,Ac fraction,Th fraction,Pa fraction,U fraction,Np fraction,Pu fraction,Am fraction,Cm fraction,Bk fraction,Cf fraction,Es fraction,Fm fraction,Md fraction,No fraction,Lr fraction,mean AtomicWeight,mean Column,mean Row,range Number,mean Number,range AtomicRadius,mean AtomicRadius,range Electronegativity,mean Electronegativity,avg s valence electrons,avg p valence electrons,avg d valence electrons,avg f valence electrons,frac s valence electrons,frac p valence electrons,frac d valence electrons,frac f valence electrons 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the facet structure + +import re +import numpy as np +import pandas as pd +from tqdm import tqdm +from matminer.featurizers.conversions import StrToComposition +from matminer.featurizers.composition import ElementProperty, Meredig, AtomicOrbitals, ValenceOrbital +# link to extra featurizers https://hackingmaterials.lbl.gov/matminer/featurizer_summary.html + +def main(): + # Generate training set descriptors + train_set = pd.read_csv('Train.csv',index_col=0) + metal_df = pd.DataFrame(train_set['Chemical_Composition'],index=train_set.index) + metal_df = StrToComposition().featurize_dataframe(metal_df, 'Chemical_Composition') + + # Metal only descriptors + # Define the compositional featurisers + metal_magpie_desc = ElementProperty.from_preset(preset_name="magpie").featurize_dataframe(metal_df, col_id="composition").iloc[:,2:] + metal_meredig_desc = Meredig().featurize_dataframe(metal_df, col_id="composition").iloc[:,2:] + metal_atomic_desc = AtomicOrbitals().featurize_dataframe(metal_df, col_id="composition",ignore_errors=True).iloc[:,2:] + metal_valence_desc = ValenceOrbital().featurize_dataframe(metal_df, col_id="composition",ignore_errors=True).iloc[:,2:] + + # one hot encode facets + # find all unique facets + seen = [] + print('Finding all unique facets') + for i, _ in enumerate(tqdm(train_set.index)): + temp = train_set.iloc[i,2] + seen.append(temp) if temp not in seen else 0 + one_hot_encodings = np.zeros(shape=(len(train_set),len(seen))) + # save facet order + np.savetxt('2d_descriptors/facet_list.txt',np.array(seen,dtype=str),fmt='%s') + # one-hot encode + print('One-hot encoding facets') + for i, _ in enumerate(tqdm(train_set.index)): + temp = train_set.iloc[i,2] + one_hot_encodings[i,seen.index(temp)] = 1 + + # Get molecule SMILES + print('Get molecular smiles') + smiles = [] + for i, _ in enumerate(tqdm(train_set.index)): + temp = train_set.iloc[i,0] + smiles.append(eq_to_mol(temp)) + smiles = pd.Series(smiles,index=train_set.index,name='molecular_smiles') + + # Get descriptors for metal + molecule + all_df = pd.concat([metal_df,smiles],axis=1) + all_df.drop('composition',axis=1,inplace=True) + all_df['total_composition'] = all_df['Chemical_Composition'] + all_df['molecular_smiles'] + all_df = StrToComposition().featurize_dataframe(all_df, 'total_composition') + print(all_df) + total_magpie_desc = ElementProperty.from_preset(preset_name="magpie").featurize_dataframe(all_df, col_id="composition").iloc[:,4:] + total_meredig_desc = Meredig().featurize_dataframe(all_df, col_id="composition").iloc[:,4:] + total_atomic_desc = AtomicOrbitals().featurize_dataframe(all_df, col_id="composition",ignore_errors=True).iloc[:,4:] + total_valence_desc = ValenceOrbital().featurize_dataframe(all_df, col_id="composition",ignore_errors=True).iloc[:,4:] + + # Save all of the descriptors + metal_magpie_desc.to_csv('2d_descriptors/metal_magpie_desc.csv') + metal_meredig_desc.to_csv('2d_descriptors/metal_meredig_desc.csv') + metal_atomic_desc.to_csv('2d_descriptors/metal_atomic_desc.csv') + metal_valence_desc.to_csv('2d_descriptors/metal_valence_desc.csv') + + total_magpie_desc.to_csv('2d_descriptors/total_magpie_desc.csv') + total_meredig_desc.to_csv('2d_descriptors/total_meredig_desc.csv') + total_atomic_desc.to_csv('2d_descriptors/total_atomic_desc.csv') + total_valence_desc.to_csv('2d_descriptors/total_valence_desc.csv') + + +def eq_to_mol(eq): + subbed = re.sub("\s+", ",", eq.strip()).split(',') + last = subbed[-1][:-1] # get last string of equation up to the last letter of the string (which is always*) + return last + + +if __name__ == '__main__': + main() + +