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Angelos Chatzimparmpas 3 years ago
parent a0c6f47227
commit cd445f1fcc
59 changed files with 112 additions and 41 deletions
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{"duration": 4.091923952102661, "input_args": {"n_estimators": "122.21742728992572", "eta": "0.06452090304204987", "max_depth": "11.197056874649611", "subsample": "0.941614515559209", "colsample_bytree": "0.8311989040672406"}}
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# first line: 586
# first line: 580
@memory.cache
def estimator(n_estimators, eta, max_depth, subsample, colsample_bytree):
# initialize model
print('loopingNew')
print('loopingQSAR')
n_estimators = int(n_estimators)
max_depth = int(max_depth)
model = XGBClassifier(n_estimators=n_estimators, eta=eta, max_depth=max_depth, subsample=subsample, colsample_bytree=colsample_bytree, n_jobs=-1, random_state=RANDOM_SEED, silent=True, verbosity = 0, use_label_encoder=False)

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{"duration": 10.279210090637207, "input_args": {"Data": " F1_l2 F2 F3 F4 F1_l2+F4\n0 1.321928 3.3 6.3 6.0 7.321928\n1 0.925999 2.7 5.8 5.1 6.025999\n2 1.070389 3.0 7.1 5.9 6.970389\n3 0.847997 2.9 6.3 5.6 6.447997\n4 1.137504 3.0 6.5 5.8 6.937504\n.. ... ... ... ... ...\n145 -1.736966 3.0 4.8 1.4 -0.336966\n146 -2.321928 3.8 5.1 1.6 -0.721928\n147 -2.321928 3.2 4.6 1.4 -0.921928\n148 -2.321928 3.7 5.3 1.5 -0.821928\n149 -2.321928 3.3 5.0 1.4 -0.921928\n\n[150 rows x 5 columns]", "clf": "XGBClassifier(base_score=0.5, booster='gbtree', colsample_bylevel=1,\n colsample_bynode=1, colsample_bytree=0.8702434039276976,\n eta=0.2593099998788648, gamma=0, gpu_id=-1,\n importance_type='gain', interaction_constraints='',\n learning_rate=0.259310007, max_delta_step=0, max_depth=6,\n min_child_weight=1, missing=nan, monotone_constraints='()',\n n_estimators=188, n_jobs=12, num_parallel_tree=1,\n objective='multi:softprob', probability=True, random_state=42,\n reg_alpha=0, reg_lambda=1, scale_pos_weight=None, silent=True,\n subsample=0.9972633684544026, tree_method='exact',\n use_label_encoder=False, validate_parameters=1, ...)"}}

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{"duration": 23.081444025039673, "input_args": {"Data": " F5 F26_p2 F5+F26_p2 |F5-F26_p2| F5xF26_p2 F5/F26_p2 F26_p2/F5\n0 2.263 23.280625 25.543625 21.017625 52.684054 0.097205 10.287506\n1 2.194 20.811844 23.005844 18.617844 45.661186 0.105421 9.485799\n2 2.424 24.820324 27.244324 22.396324 60.164465 0.097662 10.239408\n3 2.690 39.891856 42.581856 37.201856 107.309093 0.067432 14.829686\n4 2.700 40.068900 42.768900 37.368900 108.186030 0.067384 14.840333\n.. ... ... ... ... ... ... ...\n832 2.136 20.241001 22.377001 18.105001 43.234778 0.105528 9.476124\n833 2.222 22.877089 25.099089 20.655089 50.832892 0.097128 10.295720\n834 2.499 28.196100 30.695100 25.697100 70.462054 0.088629 11.282953\n835 2.361 24.770529 27.131529 22.409529 58.483219 0.095315 10.491541\n836 2.361 24.770529 27.131529 22.409529 58.483219 0.095315 10.491541\n\n[837 rows x 7 columns]", "clf": "XGBClassifier(base_score=0.5, booster='gbtree', colsample_bylevel=1,\n colsample_bynode=1, colsample_bytree=0.8702434039276976,\n eta=0.2593099998788648, gamma=0, gpu_id=-1,\n importance_type='gain', interaction_constraints='',\n learning_rate=0.259310007, max_delta_step=0, max_depth=6,\n min_child_weight=1, missing=nan, monotone_constraints='()',\n n_estimators=188, n_jobs=12, num_parallel_tree=1,\n probability=True, random_state=42, reg_alpha=0, reg_lambda=1,\n scale_pos_weight=1, silent=True, subsample=0.9972633684544026,\n tree_method='exact', use_label_encoder=False,\n validate_parameters=1, verbosity=0)"}}

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{"duration": 40.40978789329529, "input_args": {"Data": " F1 F2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12 F13 F14 F15 F16 F17 F18 F19 F20 F21_l1p F22 F23 F24 F25 F26_p2 F27 F28 F29 F30 F31 F32 F33 F34 F35 F36 F37 F38 F39 F40 F41 F12/F26_p2/F5\n0 1.185 9.085 0 0 2.263 3 0 3.642 0.000 0 1 9.902 46.7 1 3.1934 1.359 0 1.034 1.476 3 1.386294 0 0 1.100 2.483 23.280625 0 0 2 0 0.000 1 0 0 0.014 0 4.054 0 0 0 0 0.187951\n1 0.000 8.179 2 0 2.194 0 6 3.526 0.000 6 0 10.054 35.1 0 1.8929 1.209 0 0.974 4.130 0 0.000000 0 0 1.139 1.744 20.811844 0 0 0 0 0.000 2 0 0 0.000 0 3.489 0 4 0 0 0.220187\n2 0.762 8.297 0 3 2.424 0 0 3.339 21.884 0 0 10.226 42.1 0 2.3934 1.204 0 1.027 1.027 0 0.000000 0 2 1.120 2.773 24.820324 0 0 0 8 -0.686 3 0 0 0.004 0 3.693 0 0 0 0 0.169967\n3 1.747 9.673 0 2 2.690 23 0 4.645 9.855 0 1 12.353 31.6 0 7.7233 0.906 0 1.291 5.094 0 0.000000 0 0 1.348 5.741 39.891856 1 0 0 2 -4.617 0 0 11 0.000 0 3.993 0 0 0 1 0.115116\n4 1.824 9.825 0 2 2.700 27 0 4.795 9.894 0 1 12.519 31.8 0 7.9184 0.906 0 1.292 5.891 0 0.000000 0 0 1.350 5.742 40.068900 1 0 0 2 -4.724 0 0 13 0.000 0 4.005 0 0 0 1 0.115717\n.. ... ... .. .. ... .. .. ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...\n832 1.125 7.878 0 1 2.136 0 0 2.990 0.000 0 0 9.311 43.8 0 3.0778 1.253 0 0.991 1.481 1 0.000000 0 0 1.117 2.146 20.241001 0 0 1 2 0.000 1 0 0 0.045 0 3.573 0 0 0 0 0.215359\n833 1.187 8.046 1 1 2.222 0 2 3.105 0.000 2 0 9.668 38.9 0 3.2726 1.230 0 0.998 1.358 2 0.000000 0 0 1.132 2.315 22.877089 2 0 2 2 0.000 1 0 0 -0.025 0 3.666 0 2 0 0 0.190192\n834 0.625 8.901 0 2 2.499 0 0 3.745 24.203 0 0 10.681 58.3 0 2.3715 1.312 0 1.008 1.262 4 0.000000 0 0 1.087 2.500 28.196100 0 0 0 8 -0.128 6 0 0 0.000 0 3.942 0 0 0 0 0.151585\n835 3.866 8.778 0 6 2.361 0 0 4.201 11.747 0 1 10.735 32.4 0 1.9452 1.166 0 0.992 10.593 0 0.000000 0 0 1.140 2.300 24.770529 3 0 0 9 -0.347 1 0 0 0.000 0 3.497 0 0 0 0 0.183557\n836 3.706 8.680 0 6 2.361 0 0 4.127 11.724 0 1 10.694 31.4 0 1.9472 1.153 0 0.993 9.639 0 0.000000 0 0 1.143 2.321 24.770529 3 0 0 9 -0.338 1 0 0 0.000 0 3.497 0 0 0 0 0.182856\n\n[837 rows x 42 columns]", "clf": "XGBClassifier(base_score=0.5, booster='gbtree', colsample_bylevel=1,\n colsample_bynode=1, colsample_bytree=0.8702434039276976,\n eta=0.2593099998788648, gamma=0, gpu_id=-1,\n importance_type='gain', interaction_constraints='',\n learning_rate=0.259310007, max_delta_step=0, max_depth=6,\n min_child_weight=1, missing=nan, monotone_constraints='()',\n n_estimators=188, n_jobs=12, num_parallel_tree=1,\n probability=True, random_state=42, reg_alpha=0, reg_lambda=1,\n scale_pos_weight=1, silent=True, subsample=0.9972633684544026,\n tree_method='exact', use_label_encoder=False,\n validate_parameters=1, verbosity=0)"}}

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{"duration": 36.848369121551514, "input_args": {"Data": " F5 F12 F26_p2 F5+F12 F12+F26_p2 F5+F26_p2 F5+F12+F26_p2 |F5-F12| |F12-F26_p2| |F5-F26_p2| ... F12/F26_p2 F26_p2/F12 F5/F26_p2 F26_p2/F5 F5/F12/F26_p2 F5/F26_p2/F12 F12/F26_p2/F5 F12/F5/F26_p2 F26_p2/F5/F12 F26_p2/F12/F5\n0 2.263 9.902 23.280625 12.165 33.182625 25.543625 35.445625 7.639 13.378625 21.017625 ... 0.425332 2.351103 0.097205 10.287506 0.009817 0.009817 0.187951 0.187951 1.038932 1.038932\n1 2.194 10.054 20.811844 12.248 30.865844 23.005844 33.059844 7.860 10.757844 18.617844 ... 0.483090 2.070006 0.105421 9.485799 0.010485 0.010485 0.220187 0.220187 0.943485 0.943485\n2 2.424 10.226 24.820324 12.650 35.046324 27.244324 37.470324 7.802 14.594324 22.396324 ... 0.412001 2.427178 0.097662 10.239408 0.009550 0.009550 0.169967 0.169967 1.001311 1.001311\n3 2.690 12.353 39.891856 15.043 52.244856 42.581856 54.934856 9.663 27.538856 37.201856 ... 0.309662 3.229325 0.067432 14.829686 0.005459 0.005459 0.115116 0.115116 1.200493 1.200493\n4 2.700 12.519 40.068900 15.219 52.587900 42.768900 55.287900 9.819 27.549900 37.368900 ... 0.312437 3.200647 0.067384 14.840333 0.005383 0.005383 0.115717 0.115717 1.185425 1.185425\n.. ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...\n832 2.136 9.311 20.241001 11.447 29.552001 22.377001 31.688001 7.175 10.930001 18.105001 ... 0.460007 2.173880 0.105528 9.476124 0.011334 0.011334 0.215359 0.215359 1.017734 1.017734\n833 2.222 9.668 22.877089 11.890 32.545089 25.099089 34.767089 7.446 13.209089 20.655089 ... 0.422606 2.366269 0.097128 10.295720 0.010046 0.010046 0.190192 0.190192 1.064928 1.064928\n834 2.499 10.681 28.196100 13.180 38.877100 30.695100 41.376100 8.182 17.515100 25.697100 ... 0.378811 2.639837 0.088629 11.282953 0.008298 0.008298 0.151585 0.151585 1.056357 1.056357\n835 2.361 10.735 24.770529 13.096 35.505529 27.131529 37.866529 8.374 14.035529 22.409529 ... 0.433378 2.307455 0.095315 10.491541 0.008879 0.008879 0.183557 0.183557 0.977321 0.977321\n836 2.361 10.694 24.770529 13.055 35.464529 27.131529 37.825529 8.333 14.076529 22.409529 ... 0.431723 2.316302 0.095315 10.491541 0.008913 0.008913 0.182856 0.182856 0.981068 0.981068\n\n[837 rows x 27 columns]", "clf": "XGBClassifier(base_score=0.5, booster='gbtree', colsample_bylevel=1,\n colsample_bynode=1, colsample_bytree=0.8702434039276976,\n eta=0.2593099998788648, gamma=0, gpu_id=-1,\n importance_type='gain', interaction_constraints='',\n learning_rate=0.259310007, max_delta_step=0, max_depth=6,\n min_child_weight=1, missing=nan, monotone_constraints='()',\n n_estimators=188, n_jobs=12, num_parallel_tree=1,\n probability=True, random_state=42, reg_alpha=0, reg_lambda=1,\n scale_pos_weight=1, silent=True, subsample=0.9972633684544026,\n tree_method='exact', use_label_encoder=False,\n validate_parameters=1, verbosity=0)"}}

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{"duration": 39.3106529712677, "input_args": {"Data": " F1 F2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12 F13 F14 F15 F16 F17 F18 F19 F20 F21 F22 F23 F24 F25 F26_p2 F27 F28 F29 F30 F31 F32 F33 F34 F35 F36 F37 F38 F39 F40 F41\n0 1.185 9.085 0 0 2.263 3 0 3.642 0.000 0 1 9.902 46.7 1 3.1934 1.359 0 1.034 1.476 3 3 0 0 1.100 2.483 23.280625 0 0 2 0 0.000 1 0 0 0.014 0 4.054 0 0 0 0\n1 0.000 8.179 2 0 2.194 0 6 3.526 0.000 6 0 10.054 35.1 0 1.8929 1.209 0 0.974 4.130 0 0 0 0 1.139 1.744 20.811844 0 0 0 0 0.000 2 0 0 0.000 0 3.489 0 4 0 0\n2 0.762 8.297 0 3 2.424 0 0 3.339 21.884 0 0 10.226 42.1 0 2.3934 1.204 0 1.027 1.027 0 0 0 2 1.120 2.773 24.820324 0 0 0 8 -0.686 3 0 0 0.004 0 3.693 0 0 0 0\n3 1.747 9.673 0 2 2.690 23 0 4.645 9.855 0 1 12.353 31.6 0 7.7233 0.906 0 1.291 5.094 0 0 0 0 1.348 5.741 39.891856 1 0 0 2 -4.617 0 0 11 0.000 0 3.993 0 0 0 1\n4 1.824 9.825 0 2 2.700 27 0 4.795 9.894 0 1 12.519 31.8 0 7.9184 0.906 0 1.292 5.891 0 0 0 0 1.350 5.742 40.068900 1 0 0 2 -4.724 0 0 13 0.000 0 4.005 0 0 0 1\n.. ... ... .. .. ... .. .. ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...\n832 1.125 7.878 0 1 2.136 0 0 2.990 0.000 0 0 9.311 43.8 0 3.0778 1.253 0 0.991 1.481 1 0 0 0 1.117 2.146 20.241001 0 0 1 2 0.000 1 0 0 0.045 0 3.573 0 0 0 0\n833 1.187 8.046 1 1 2.222 0 2 3.105 0.000 2 0 9.668 38.9 0 3.2726 1.230 0 0.998 1.358 2 0 0 0 1.132 2.315 22.877089 2 0 2 2 0.000 1 0 0 -0.025 0 3.666 0 2 0 0\n834 0.625 8.901 0 2 2.499 0 0 3.745 24.203 0 0 10.681 58.3 0 2.3715 1.312 0 1.008 1.262 4 0 0 0 1.087 2.500 28.196100 0 0 0 8 -0.128 6 0 0 0.000 0 3.942 0 0 0 0\n835 3.866 8.778 0 6 2.361 0 0 4.201 11.747 0 1 10.735 32.4 0 1.9452 1.166 0 0.992 10.593 0 0 0 0 1.140 2.300 24.770529 3 0 0 9 -0.347 1 0 0 0.000 0 3.497 0 0 0 0\n836 3.706 8.680 0 6 2.361 0 0 4.127 11.724 0 1 10.694 31.4 0 1.9472 1.153 0 0.993 9.639 0 0 0 0 1.143 2.321 24.770529 3 0 0 9 -0.338 1 0 0 0.000 0 3.497 0 0 0 0\n\n[837 rows x 41 columns]", "clf": "XGBClassifier(base_score=0.5, booster='gbtree', colsample_bylevel=1,\n colsample_bynode=1, colsample_bytree=0.8702434039276976,\n eta=0.2593099998788648, gamma=0, gpu_id=-1,\n importance_type='gain', interaction_constraints='',\n learning_rate=0.259310007, max_delta_step=0, max_depth=6,\n min_child_weight=1, missing=nan, monotone_constraints='()',\n n_estimators=188, n_jobs=12, num_parallel_tree=1,\n probability=True, random_state=42, reg_alpha=0, reg_lambda=1,\n scale_pos_weight=1, silent=True, subsample=0.9972633684544026,\n tree_method='exact', use_label_encoder=False,\n validate_parameters=1, verbosity=0)"}}

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{"duration": 8.649935722351074, "input_args": {"Data": " F1 F2 F3 F4\n0 2.5 3.3 6.3 6.0\n1 1.9 2.7 5.8 5.1\n2 2.1 3.0 7.1 5.9\n3 1.8 2.9 6.3 5.6\n4 2.2 3.0 6.5 5.8\n.. ... ... ... ...\n145 0.3 3.0 4.8 1.4\n146 0.2 3.8 5.1 1.6\n147 0.2 3.2 4.6 1.4\n148 0.2 3.7 5.3 1.5\n149 0.2 3.3 5.0 1.4\n\n[150 rows x 4 columns]", "clf": "XGBClassifier(base_score=0.5, booster='gbtree', colsample_bylevel=1,\n colsample_bynode=1, colsample_bytree=0.8702434039276976,\n eta=0.2593099998788648, gamma=0, gpu_id=-1,\n importance_type='gain', interaction_constraints='',\n learning_rate=0.259310007, max_delta_step=0, max_depth=6,\n min_child_weight=1, missing=nan, monotone_constraints='()',\n n_estimators=188, n_jobs=12, num_parallel_tree=1,\n objective='multi:softprob', probability=True, random_state=42,\n reg_alpha=0, reg_lambda=1, scale_pos_weight=None, silent=True,\n subsample=0.9972633684544026, tree_method='exact',\n use_label_encoder=False, validate_parameters=1, ...)"}}

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{"duration": 8.156092882156372, "input_args": {"Data": " F1_l2 F2 F3 F4\n0 1.321928 3.3 6.3 6.0\n1 0.925999 2.7 5.8 5.1\n2 1.070389 3.0 7.1 5.9\n3 0.847997 2.9 6.3 5.6\n4 1.137504 3.0 6.5 5.8\n.. ... ... ... ...\n145 -1.736966 3.0 4.8 1.4\n146 -2.321928 3.8 5.1 1.6\n147 -2.321928 3.2 4.6 1.4\n148 -2.321928 3.7 5.3 1.5\n149 -2.321928 3.3 5.0 1.4\n\n[150 rows x 4 columns]", "clf": "XGBClassifier(base_score=0.5, booster='gbtree', colsample_bylevel=1,\n colsample_bynode=1, colsample_bytree=0.8702434039276976,\n eta=0.2593099998788648, gamma=0, gpu_id=-1,\n importance_type='gain', interaction_constraints='',\n learning_rate=0.259310007, max_delta_step=0, max_depth=6,\n min_child_weight=1, missing=nan, monotone_constraints='()',\n n_estimators=188, n_jobs=12, num_parallel_tree=1,\n objective='multi:softprob', probability=True, random_state=42,\n reg_alpha=0, reg_lambda=1, scale_pos_weight=None, silent=True,\n subsample=0.9972633684544026, tree_method='exact',\n use_label_encoder=False, validate_parameters=1, ...)"}}

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cachedir/joblib/run/estimatorFeatureSelection/b9f18063a956e60963835da31891e04a/metadata.json
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{"duration": 48.241634130477905, "input_args": {"Data": " F1 F2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12 F13 F14 ... F28 F29 F30 F31 F32 F33 F34 F35 F36 F37 F38 F39 F40 F41\n0 1.185 9.085 0 0 2.263 3 0 3.642 0.000 0 1 9.902 46.7 1 ... 0 2 0 0.000 1 0 0 0.014 0 4.054 0 0 0 0\n1 0.000 8.179 2 0 2.194 0 6 3.526 0.000 6 0 10.054 35.1 0 ... 0 0 0 0.000 2 0 0 0.000 0 3.489 0 4 0 0\n2 0.762 8.297 0 3 2.424 0 0 3.339 21.884 0 0 10.226 42.1 0 ... 0 0 8 -0.686 3 0 0 0.004 0 3.693 0 0 0 0\n3 1.747 9.673 0 2 2.690 23 0 4.645 9.855 0 1 12.353 31.6 0 ... 0 0 2 -4.617 0 0 11 0.000 0 3.993 0 0 0 1\n4 1.824 9.825 0 2 2.700 27 0 4.795 9.894 0 1 12.519 31.8 0 ... 0 0 2 -4.724 0 0 13 0.000 0 4.005 0 0 0 1\n.. ... ... .. .. ... .. .. ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...\n832 1.125 7.878 0 1 2.136 0 0 2.990 0.000 0 0 9.311 43.8 0 ... 0 1 2 0.000 1 0 0 0.045 0 3.573 0 0 0 0\n833 1.187 8.046 1 1 2.222 0 2 3.105 0.000 2 0 9.668 38.9 0 ... 0 2 2 0.000 1 0 0 -0.025 0 3.666 0 2 0 0\n834 0.625 8.901 0 2 2.499 0 0 3.745 24.203 0 0 10.681 58.3 0 ... 0 0 8 -0.128 6 0 0 0.000 0 3.942 0 0 0 0\n835 3.866 8.778 0 6 2.361 0 0 4.201 11.747 0 1 10.735 32.4 0 ... 0 0 9 -0.347 1 0 0 0.000 0 3.497 0 0 0 0\n836 3.706 8.680 0 6 2.361 0 0 4.127 11.724 0 1 10.694 31.4 0 ... 0 0 9 -0.338 1 0 0 0.000 0 3.497 0 0 0 0\n\n[837 rows x 41 columns]", "clf": "XGBClassifier(base_score=0.5, booster='gbtree', colsample_bylevel=1,\n colsample_bynode=1, colsample_bytree=0.8702434039276976,\n eta=0.2593099998788648, gamma=0, gpu_id=-1,\n importance_type='gain', interaction_constraints='',\n learning_rate=0.259310007, max_delta_step=0, max_depth=6,\n min_child_weight=1, missing=nan, monotone_constraints='()',\n n_estimators=188, n_jobs=12, num_parallel_tree=1,\n probability=True, random_state=42, reg_alpha=0, reg_lambda=1,\n scale_pos_weight=1, silent=True, subsample=0.9972633684544026,\n tree_method='exact', use_label_encoder=False,\n validate_parameters=1, verbosity=0)"}}
{"duration": 25.673484086990356, "input_args": {"Data": " F1 F2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12 F13 F14 F15 F16 F17 F18 F19 F20 F21 F22 F23 F24 F25 F26 F27 F28 F29 F30 F31 F32 F33 F34 F35 F36 F37 F38 F39 F40 F41\n0 1.185 9.085 0 0 2.263 3 0 3.642 0.000 0 1 9.902 46.7 1 3.1934 1.359 0 1.034 1.476 3 3 0 0 1.100 2.483 4.825 0 0 2 0 0.000 1 0 0 0.014 0 4.054 0 0 0 0\n1 0.000 8.179 2 0 2.194 0 6 3.526 0.000 6 0 10.054 35.1 0 1.8929 1.209 0 0.974 4.130 0 0 0 0 1.139 1.744 4.562 0 0 0 0 0.000 2 0 0 0.000 0 3.489 0 4 0 0\n2 0.762 8.297 0 3 2.424 0 0 3.339 21.884 0 0 10.226 42.1 0 2.3934 1.204 0 1.027 1.027 0 0 0 2 1.120 2.773 4.982 0 0 0 8 -0.686 3 0 0 0.004 0 3.693 0 0 0 0\n3 1.747 9.673 0 2 2.690 23 0 4.645 9.855 0 1 12.353 31.6 0 7.7233 0.906 0 1.291 5.094 0 0 0 0 1.348 5.741 6.316 1 0 0 2 -4.617 0 0 11 0.000 0 3.993 0 0 0 1\n4 1.824 9.825 0 2 2.700 27 0 4.795 9.894 0 1 12.519 31.8 0 7.9184 0.906 0 1.292 5.891 0 0 0 0 1.350 5.742 6.330 1 0 0 2 -4.724 0 0 13 0.000 0 4.005 0 0 0 1\n.. ... ... .. .. ... .. .. ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...\n832 1.125 7.878 0 1 2.136 0 0 2.990 0.000 0 0 9.311 43.8 0 3.0778 1.253 0 0.991 1.481 1 0 0 0 1.117 2.146 4.499 0 0 1 2 0.000 1 0 0 0.045 0 3.573 0 0 0 0\n833 1.187 8.046 1 1 2.222 0 2 3.105 0.000 2 0 9.668 38.9 0 3.2726 1.230 0 0.998 1.358 2 0 0 0 1.132 2.315 4.783 2 0 2 2 0.000 1 0 0 -0.025 0 3.666 0 2 0 0\n834 0.625 8.901 0 2 2.499 0 0 3.745 24.203 0 0 10.681 58.3 0 2.3715 1.312 0 1.008 1.262 4 0 0 0 1.087 2.500 5.310 0 0 0 8 -0.128 6 0 0 0.000 0 3.942 0 0 0 0\n835 3.866 8.778 0 6 2.361 0 0 4.201 11.747 0 1 10.735 32.4 0 1.9452 1.166 0 0.992 10.593 0 0 0 0 1.140 2.300 4.977 3 0 0 9 -0.347 1 0 0 0.000 0 3.497 0 0 0 0\n836 3.706 8.680 0 6 2.361 0 0 4.127 11.724 0 1 10.694 31.4 0 1.9472 1.153 0 0.993 9.639 0 0 0 0 1.143 2.321 4.977 3 0 0 9 -0.338 1 0 0 0.000 0 3.497 0 0 0 0\n\n[837 rows x 41 columns]", "clf": "XGBClassifier(base_score=0.5, booster='gbtree', colsample_bylevel=1,\n colsample_bynode=1, colsample_bytree=0.8702434039276976,\n eta=0.2593099998788648, gamma=0, gpu_id=-1,\n importance_type='gain', interaction_constraints='',\n learning_rate=0.259310007, max_delta_step=0, max_depth=6,\n min_child_weight=1, missing=nan, monotone_constraints='()',\n n_estimators=188, n_jobs=12, num_parallel_tree=1,\n probability=True, random_state=42, reg_alpha=0, reg_lambda=1,\n scale_pos_weight=1, silent=True, subsample=0.9972633684544026,\n tree_method='exact', use_label_encoder=False,\n validate_parameters=1, verbosity=0)"}}

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cachedir/joblib/run/estimatorFeatureSelection/ba15a2b93aba4f4c5f4e0e1075402346/metadata.json
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{"duration": 12.524936199188232, "input_args": {"Data": " F1_l2 F4 F1_l2+F4 |F1_l2-F4| F1_l2xF4 F1_l2/F4 F4/F1_l2\n0 1.321928 6.0 7.321928 4.678072 7.931569 0.220321 4.538825\n1 0.925999 5.1 6.025999 4.174001 4.722597 0.181569 5.507563\n2 1.070389 5.9 6.970389 4.829611 6.315297 0.181422 5.512013\n3 0.847997 5.6 6.447997 4.752003 4.748783 0.151428 6.603798\n4 1.137504 5.8 6.937504 4.662496 6.597520 0.196121 5.098885\n.. ... ... ... ... ... ... ...\n145 -1.736966 1.4 -0.336966 3.136966 -2.431752 -1.240690 -0.806003\n146 -2.321928 1.6 -0.721928 3.921928 -3.715085 -1.451205 -0.689082\n147 -2.321928 1.4 -0.921928 3.721928 -3.250699 -1.658520 -0.602947\n148 -2.321928 1.5 -0.821928 3.821928 -3.482892 -1.547952 -0.646015\n149 -2.321928 1.4 -0.921928 3.721928 -3.250699 -1.658520 -0.602947\n\n[150 rows x 7 columns]", "clf": "XGBClassifier(base_score=0.5, booster='gbtree', colsample_bylevel=1,\n colsample_bynode=1, colsample_bytree=0.8702434039276976,\n eta=0.2593099998788648, gamma=0, gpu_id=-1,\n importance_type='gain', interaction_constraints='',\n learning_rate=0.259310007, max_delta_step=0, max_depth=6,\n min_child_weight=1, missing=nan, monotone_constraints='()',\n n_estimators=188, n_jobs=12, num_parallel_tree=1,\n objective='multi:softprob', probability=True, random_state=42,\n reg_alpha=0, reg_lambda=1, scale_pos_weight=None, silent=True,\n subsample=0.9972633684544026, tree_method='exact',\n use_label_encoder=False, validate_parameters=1, ...)"}}

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cachedir/joblib/run/estimatorFeatureSelection/bb7cdac82ed60476ac6ece61182b94c9/metadata.json
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@ -0,0 +1 @@
{"duration": 38.24396634101868, "input_args": {"Data": " F1 F2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12 F13 F14 F15 F16 F17 F18 F19 F20 F21_l1p F22 F23 F24 F25 F26_p2 F27 F28 F29 F30 F31 F32 F33 F34 F35 F36 F37 F38 F39 F40 F41\n0 1.185 9.085 0 0 2.263 3 0 3.642 0.000 0 1 9.902 46.7 1 3.1934 1.359 0 1.034 1.476 3 1.386294 0 0 1.100 2.483 23.280625 0 0 2 0 0.000 1 0 0 0.014 0 4.054 0 0 0 0\n1 0.000 8.179 2 0 2.194 0 6 3.526 0.000 6 0 10.054 35.1 0 1.8929 1.209 0 0.974 4.130 0 0.000000 0 0 1.139 1.744 20.811844 0 0 0 0 0.000 2 0 0 0.000 0 3.489 0 4 0 0\n2 0.762 8.297 0 3 2.424 0 0 3.339 21.884 0 0 10.226 42.1 0 2.3934 1.204 0 1.027 1.027 0 0.000000 0 2 1.120 2.773 24.820324 0 0 0 8 -0.686 3 0 0 0.004 0 3.693 0 0 0 0\n3 1.747 9.673 0 2 2.690 23 0 4.645 9.855 0 1 12.353 31.6 0 7.7233 0.906 0 1.291 5.094 0 0.000000 0 0 1.348 5.741 39.891856 1 0 0 2 -4.617 0 0 11 0.000 0 3.993 0 0 0 1\n4 1.824 9.825 0 2 2.700 27 0 4.795 9.894 0 1 12.519 31.8 0 7.9184 0.906 0 1.292 5.891 0 0.000000 0 0 1.350 5.742 40.068900 1 0 0 2 -4.724 0 0 13 0.000 0 4.005 0 0 0 1\n.. ... ... .. .. ... .. .. ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...\n832 1.125 7.878 0 1 2.136 0 0 2.990 0.000 0 0 9.311 43.8 0 3.0778 1.253 0 0.991 1.481 1 0.000000 0 0 1.117 2.146 20.241001 0 0 1 2 0.000 1 0 0 0.045 0 3.573 0 0 0 0\n833 1.187 8.046 1 1 2.222 0 2 3.105 0.000 2 0 9.668 38.9 0 3.2726 1.230 0 0.998 1.358 2 0.000000 0 0 1.132 2.315 22.877089 2 0 2 2 0.000 1 0 0 -0.025 0 3.666 0 2 0 0\n834 0.625 8.901 0 2 2.499 0 0 3.745 24.203 0 0 10.681 58.3 0 2.3715 1.312 0 1.008 1.262 4 0.000000 0 0 1.087 2.500 28.196100 0 0 0 8 -0.128 6 0 0 0.000 0 3.942 0 0 0 0\n835 3.866 8.778 0 6 2.361 0 0 4.201 11.747 0 1 10.735 32.4 0 1.9452 1.166 0 0.992 10.593 0 0.000000 0 0 1.140 2.300 24.770529 3 0 0 9 -0.347 1 0 0 0.000 0 3.497 0 0 0 0\n836 3.706 8.680 0 6 2.361 0 0 4.127 11.724 0 1 10.694 31.4 0 1.9472 1.153 0 0.993 9.639 0 0.000000 0 0 1.143 2.321 24.770529 3 0 0 9 -0.338 1 0 0 0.000 0 3.497 0 0 0 0\n\n[837 rows x 41 columns]", "clf": "XGBClassifier(base_score=0.5, booster='gbtree', colsample_bylevel=1,\n colsample_bynode=1, colsample_bytree=0.8702434039276976,\n eta=0.2593099998788648, gamma=0, gpu_id=-1,\n importance_type='gain', interaction_constraints='',\n learning_rate=0.259310007, max_delta_step=0, max_depth=6,\n min_child_weight=1, missing=nan, monotone_constraints='()',\n n_estimators=188, n_jobs=12, num_parallel_tree=1,\n probability=True, random_state=42, reg_alpha=0, reg_lambda=1,\n scale_pos_weight=1, silent=True, subsample=0.9972633684544026,\n tree_method='exact', use_label_encoder=False,\n validate_parameters=1, verbosity=0)"}}

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frontend/src/components/FeatureSpaceOverview.vue
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@ -79,6 +79,7 @@ export default {
overallDataTransfCorr: [],
overallDataTransfMI: [],
keepRoot: 1,
collapsed: []
}
},
methods: {
@ -414,7 +415,6 @@ export default {
// });
update(root, true); // Layout the tree initially and center on the root node
// update the tree
// source - source node of the update
// transition - whether to do a transition
@ -883,17 +883,26 @@ export default {
EventBus.$emit('updateSlice', sendSliceID)
}
function dblclick(d) { // Toggle children of node
function dblclick(d, i) { // Toggle children of node
if (d3.event.defaultPrevented) { return; } // click suppressed
d3.event.preventDefault();
if (d3.event.shiftKey) {
expand1Level(d); // expand node by one level
} else {
if (d.children) {
EventBus.$emit('collapsedNode', d.name)
} else if (d._children) {
EventBus.$emit('expandedNode', d.name)
}
toggle(d);
}
update(d, true);
}
function tooldown(d) { // tool button pressed
d3.event.preventDefault();
d3.select(d3.event.target).on('mouseout', toolup);
@ -978,6 +987,16 @@ export default {
// }
// }
if(this.collapsed.length != 0) {
console.log(this.collapsed)
root.children.forEach(element => {
if (this.collapsed.includes(element.name)) {
toggle(element);
update(element, true);
}
});
}
// keyboard shortcuts
function keydown(key, shift) {
if (!key) {
@ -1219,6 +1238,21 @@ export default {
}
},
mounted () {
EventBus.$on('expandedNode', data => {
const index = this.collapsed.indexOf(data);
if (index > -1) {
this.collapsed.splice(index, 1);
}
})
EventBus.$on('collapsedNode', data => {
if(this.collapsed.includes(data)) {
} else {
this.collapsed.push(data)
}
})
EventBus.$on('keepRootFun', data => { this.keepRoot = data })
EventBus.$on('quad', data => { this.overallData = data })

23
frontend/src/components/Main.vue
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@ -191,10 +191,33 @@ export default Vue.extend({
methods: {
openModalFun () {
$('#myModal').modal('show')
this.requestTest()
},
closeModalFun () {
$('#myModal').modal('hide')
},
requestTest () {
const path = `http://127.0.0.1:5000/data/testResults`
const postData = {
}
const axiosConfig = {
headers: {
'Content-Type': 'application/json',
'Access-Control-Allow-Origin': '*',
'Access-Control-Allow-Headers': 'Origin, Content-Type, X-Auth-Token',
'Access-Control-Allow-Methods': 'GET, PUT, POST, DELETE, OPTIONS'
}
}
axios.post(path, postData, axiosConfig)
.then(response => {
console.log('Execute Test Protocol!')
})
.catch(error => {
console.log(error)
})
},
openModalCalculate () {
const path = `http://127.0.0.1:5000/data/RequestBestFeatures`

27
run.py
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@ -580,7 +580,7 @@ def create_global_function():
@memory.cache
def estimator(n_estimators, eta, max_depth, subsample, colsample_bytree):
# initialize model
print('loopingNew')
print('loopingQSAR')
n_estimators = int(n_estimators)
max_depth = int(max_depth)
model = XGBClassifier(n_estimators=n_estimators, eta=eta, max_depth=max_depth, subsample=subsample, colsample_bytree=colsample_bytree, n_jobs=-1, random_state=RANDOM_SEED, silent=True, verbosity = 0, use_label_encoder=False)
@ -827,16 +827,6 @@ def executeModel(exeCall, flagEx, nodeTransfName):
#print(scores)
global StanceTest
if (StanceTest):
y_pred = estimator.predict(XDataTest)
print('Test data set')
print(classification_report(yDataTest, y_pred))
y_pred = estimator.predict(XDataExternal)
print('External data set')
print(classification_report(yDataExternal, y_pred))
return 'Everything Okay'
@app.route('/data/RequestBestFeatures', methods=["GET", "POST"])
@ -2059,4 +2049,19 @@ def transformFeatures():
clickedNodeName = retrieveTransform['nameClicked']
removeNodeID = retrieveTransform['removeNode']
executeModel([removeNodeID[1]], 4, clickedNodeName[0])
return 'Okay'
@cross_origin(origin='localhost',headers=['Content-Type','Authorization'])
@app.route('/data/testResults', methods=["GET", "POST"])
def requestTestFun():
global StanceTest
global estimator
if (StanceTest):
y_pred = estimator.predict(XDataTest)
print('Test data set')
print(classification_report(yDataTest, y_pred))
y_pred = estimator.predict(XDataExternal)
print('External data set')
print(classification_report(yDataExternal, y_pred))
return 'Okay'
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