Added experimental results on simple embeddings (one-hot cells and amino acid counts)

logs/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_random_best_model_n0/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_random_best_model_n0/metrics.csv

@@ -30,10 +30,10 @@ val_loss,val_acc,val_f1_score,val_precision,val_recall,val_roc_auc,epoch,step,tr
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logs/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_random_best_model_n1/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_random_best_model_n1/metrics.csv

@@ -30,10 +30,10 @@ val_loss,val_acc,val_f1_score,val_precision,val_recall,val_roc_auc,epoch,step,tr
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logs/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_random_best_model_n2/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_random_best_model_n2/metrics.csv

@@ -30,10 +30,10 @@ val_loss,val_acc,val_f1_score,val_precision,val_recall,val_roc_auc,epoch,step,tr
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logs/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_random_random_cv_model_fold0/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_random_random_cv_model_fold0/metrics.csv

@@ -1,41 +1,47 @@
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logs/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_random_random_cv_model_fold2/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_random_random_cv_model_fold2/metrics.csv

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logs/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_random_random_cv_model_fold4/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_random_random_cv_model_fold4/metrics.csv

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logs/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_tanimoto_best_model_n0/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_tanimoto_best_model_n0/metrics.csv

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logs/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_tanimoto_best_model_n1/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_tanimoto_best_model_n1/metrics.csv

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logs/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_tanimoto_best_model_n2/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_tanimoto_best_model_n2/metrics.csv

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logs/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_tanimoto_tanimoto_cv_model_fold0/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_tanimoto_tanimoto_cv_model_fold0/metrics.csv

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logs/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_tanimoto_tanimoto_cv_model_fold2/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_tanimoto_tanimoto_cv_model_fold2/metrics.csv

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logs/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_tanimoto_tanimoto_cv_model_fold4/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_tanimoto_tanimoto_cv_model_fold4/metrics.csv

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logs/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_uniprot_best_model_n0/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_uniprot_best_model_n0/metrics.csv

@@ -40,10 +40,10 @@ val_loss,val_acc,val_f1_score,val_precision,val_recall,val_roc_auc,epoch,step,tr
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logs/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_uniprot_best_model_n1/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_uniprot_best_model_n1/metrics.csv

@@ -20,10 +20,10 @@ val_loss,val_acc,val_f1_score,val_precision,val_recall,val_roc_auc,epoch,step,tr
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logs/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_uniprot_best_model_n2/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_uniprot_best_model_n2/metrics.csv

@@ -34,10 +34,10 @@ val_loss,val_acc,val_f1_score,val_precision,val_recall,val_roc_auc,epoch,step,tr
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logs/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_uniprot_uniprot_cv_model_fold0/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_uniprot_uniprot_cv_model_fold0/metrics.csv

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logs/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_uniprot_uniprot_cv_model_fold3/logs_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_uniprot_uniprot_cv_model_fold3/metrics.csv

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-,,,,,,7,47,0.6359090209007263,0.7801120281219482,0.8049689531326294,0.7232142686843872,0.9075630307197571,0.8405871987342834,,,,,,,,
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-,,,,,,12,77,0.5912326574325562,0.8053221106529236,0.8251572251319885,0.7488584518432617,0.918767511844635,0.8591201305389404,,,,,,,,
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-,,,,,,14,89,0.5726867914199829,0.8123249411582947,0.8303797245025635,0.7575057744979858,0.918767511844635,0.8619918823242188,,,,,,,,
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-,,,,,,15,95,0.5612192153930664,0.8095238208770752,0.8274111747741699,0.7563804984092712,0.913165271282196,0.8711092472076416,,,,,,,,
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-,,,,,,16,99,,,,,,,,0.5551090836524963,,,,,,
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-,,,,,,17,107,0.5413706302642822,0.813725471496582,0.8301404714584351,0.762910783290863,0.9103641510009766,0.870356023311615,,,,,,,,
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-,,,,,,18,113,0.530159592628479,0.8123249411582947,0.8264248967170715,0.7686746716499329,0.8935574293136597,0.8767349720001221,,,,,,,,
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-,,,,,,19,114,,,,,,,,,0.7021437287330627,0.5764706134796143,0.6170212626457214,0.6041666865348816,0.6304348111152649,0.5406911969184875
+val_loss,val_acc,val_f1_score,val_precision,val_recall,val_roc_auc,epoch,step,train_loss_epoch,train_acc_epoch,train_f1_score_epoch,train_precision_epoch,train_recall_epoch,train_roc_auc_epoch,test_loss,test_acc,test_f1_score,test_precision,test_recall,test_roc_auc
+0.6752424836158752,0.3037974536418915,0.0,0.0,0.0,0.6643939018249512,0,5,,,,,,,,,,,,
+,,,,,,0,5,0.6895623803138733,0.505602240562439,0.17330211400985718,0.5285714268684387,0.10364145785570145,0.6163641810417175,,,,,,
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+,,,,,,1,11,0.6761513352394104,0.6218487620353699,0.7193347215652466,0.5719008445739746,0.9691876769065857,0.7822188138961792,,,,,,
+0.6769077777862549,0.3037974536418915,0.0,0.0,0.0,0.7053030133247375,2,17,,,,,,,,,,,,
+,,,,,,2,17,0.669295608997345,0.6876750588417053,0.7508379817008972,0.624535322189331,0.9411764740943909,0.8095943927764893,,,,,,
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+,,,,,,6,36,,,,,,,0.6898471713066101,0.5529412031173706,0.6779661178588867,0.5555555820465088,0.8695651888847351,0.5379041433334351

protac_degradation_predictor/optuna_utils.py

@@ -141,8 +141,8 @@ def pytorch_model_objective(
     learning_rate = trial.suggest_float('learning_rate', *learning_rate_options, log=True)
     smote_k_neighbors = trial.suggest_categorical('smote_k_neighbors', smote_k_neighbors_options)
     use_smote = trial.suggest_categorical('use_smote', [True, False])
-    if use_cells_one_hot or use_amino_acid_count:
-        use_smote = False
+    # if use_cells_one_hot or use_amino_acid_count:
+    #     use_smote = False
     apply_scaling = True # trial.suggest_categorical('apply_scaling', [True, False])
     dropout = trial.suggest_float('dropout', *dropout_options)
     use_batch_norm = trial.suggest_categorical('use_batch_norm', [True, False])

protac_degradation_predictor/protac_dataset.py

@@ -207,11 +207,13 @@ class PROTAC_Dataset(Dataset):
                 self.active_label: self.data[self.active_label]
             })
         else:
-            # NOTE: The fingerprints are already in [0, 1], no need to scale them
-            # self.data['Smiles'] = self.data['Smiles'].apply(lambda x: scalers['Smiles'].transform(x[np.newaxis, :])[0])
-            self.data['Uniprot'] = self.data['Uniprot'].apply(lambda x: scalers['Uniprot'].transform(x[np.newaxis, :])[0])
-            self.data['E3 Ligase Uniprot'] = self.data['E3 Ligase Uniprot'].apply(lambda x: scalers['E3 Ligase Uniprot'].transform(x[np.newaxis, :])[0])
-            self.data['Cell Line Identifier'] = self.data['Cell Line Identifier'].apply(lambda x: scalers['Cell Line Identifier'].transform(x[np.newaxis, :])[0])
+            # Check if the self.data[<column>] data contains only binary values
+            # (0 or 1). If so, do not apply scaling.
+            for feature in ['Smiles', 'Uniprot', 'E3 Ligase Uniprot', 'Cell Line Identifier']:
+                feature_array = np.array(self.data[feature].tolist())
+                if np.all(np.isin(feature_array, [0, 1])):
+                    continue
+                self.data[feature] = self.data[feature].apply(lambda x: scalers[feature].transform(x[np.newaxis, :])[0])
 
     def get_numpy_arrays(self, component: Optional[str] = None) -> Tuple[np.ndarray, np.ndarray]:
         """ Get the numpy arrays for the dataset.

reports/ablation_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_random.csv

@@ -1,29 +0,0 @@
-test_loss,test_acc,test_f1_score,test_precision,test_recall,test_roc_auc,train_len,train_active_perc,train_inactive_perc,train_avg_tanimoto_dist,test_len,test_active_perc,test_inactive_perc,test_avg_tanimoto_dist,num_leaking_uniprot_train_test,num_leaking_smiles_train_test,perc_leaking_uniprot_train_test,perc_leaking_smiles_train_test,majority_vote,model_type,disabled_embeddings,test_f1,split_type
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-0.8599091172218323,0.6279069781303406,0.5555555820465088,0.625,0.5,0.6347826719284058,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled e3,,random
-,0.604651153087616,,1.0,0.15000000596046448,0.676086962223053,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled e3,0.260869562625885,random
-0.7291305065155029,0.6744186282157898,0.6216216087341309,0.6764705777168274,0.574999988079071,0.695652186870575,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi,,random
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-,0.604651153087616,,0.6153846383094788,0.4000000059604645,0.658152163028717,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled poi,0.4848484992980957,random
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-0.7450031042098999,0.5813953280448914,0.47058823704719543,0.5714285969734192,0.4000000059604645,0.604891300201416,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled cell,,random
-,0.5232558250427246,,0.48275861144065857,0.3499999940395355,0.572554349899292,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled cell,0.4057970941066742,random
-0.7880722880363464,0.4651162922382355,0.6290322542190552,0.4642857015132904,0.9750000238418579,0.5239130258560181,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled smiles,,random
-0.701041579246521,0.5348837375640869,0.0,0.0,0.0,0.5652173757553101,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled smiles,,random
-0.7424529194831848,0.4883720874786377,0.6333333253860474,0.4749999940395355,0.949999988079071,0.5125000476837158,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled smiles,,random
-,0.5348837375640869,,0.0,0.0,0.539130449295044,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled smiles,0.0,random
-1.3007844686508179,0.5,0.44155845046043396,0.45945945382118225,0.42500001192092896,0.521195650100708,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled e3 cell,,random
-0.9464340209960938,0.5348837375640869,0.5833333134651184,0.5,0.699999988079071,0.624456524848938,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled e3 cell,,random
-1.0031085014343262,0.5348837375640869,0.45945945382118225,0.5,0.42500001192092896,0.582065224647522,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled e3 cell,,random
-,0.5581395626068115,,0.5714285969734192,0.20000000298023224,0.5951087474822998,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled e3 cell,0.29629629850387573,random
-1.0007070302963257,0.5813953280448914,0.4193548262119293,0.5909090638160706,0.32499998807907104,0.6706522107124329,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi e3,,random
-0.9461693167686462,0.5465116500854492,0.41791045665740967,0.5185185074806213,0.3499999940395355,0.6217391490936279,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi e3,,random
-1.8655686378479004,0.4767441749572754,0.6399999856948853,0.47058823704719543,1.0,0.5652173757553101,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi e3,,random
-,0.5581395626068115,,0.625,0.125,0.689130425453186,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled poi e3,0.2083333283662796,random
-1.8578402996063232,0.4651162922382355,0.34285715222358704,0.4000000059604645,0.30000001192092896,0.499456524848938,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi e3 cell,,random
-0.9636232256889343,0.5581395626068115,0.5476190447807312,0.5227272510528564,0.574999988079071,0.6076086759567261,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi e3 cell,,random
-2.152951717376709,0.4651162922382355,0.6349206566810608,0.4651162922382355,1.0,0.6603261232376099,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi e3 cell,,random
-,0.5232558250427246,,0.4761904776096344,0.25,0.5342391133308411,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled poi e3 cell,0.32786884903907776,random

reports/ablation_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_tanimoto.csv

@@ -1,29 +0,0 @@
-test_loss,test_acc,test_f1_score,test_precision,test_recall,test_roc_auc,train_len,train_active_perc,train_inactive_perc,train_avg_tanimoto_dist,test_len,test_active_perc,test_inactive_perc,test_avg_tanimoto_dist,num_leaking_uniprot_train_test,num_leaking_smiles_train_test,perc_leaking_uniprot_train_test,perc_leaking_smiles_train_test,majority_vote,model_type,disabled_embeddings,test_f1,split_type
-0.6427091956138611,0.6352941393852234,0.3921568691730499,0.7142857313156128,0.2702702581882477,0.7522522211074829,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled e3,,tanimoto
-0.74965500831604,0.5647059082984924,0.47887325286865234,0.5,0.45945945382118225,0.6272522211074829,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled e3,,tanimoto
-0.7328851222991943,0.5647059082984924,0.5747126340866089,0.5,0.6756756901741028,0.5838963985443115,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled e3,,tanimoto
-,0.5882353186607361,,0.6666666865348816,0.10810811072587967,0.5731981992721558,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,True,Pytorch,disabled e3,0.1860465109348297,tanimoto
-0.7342420220375061,0.5411764979362488,0.6060606241226196,0.4838709533214569,0.8108108043670654,0.6137387752532959,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi,,tanimoto
-1.1001724004745483,0.5411764979362488,0.5301204919815063,0.47826087474823,0.5945945978164673,0.5861486196517944,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi,,tanimoto
-0.8158184885978699,0.5764706134796143,0.1428571492433548,0.6000000238418579,0.0810810774564743,0.7274774312973022,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi,,tanimoto
-,0.5647059082984924,,0.5,0.054054055362939835,0.752815306186676,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,True,Pytorch,disabled poi,0.09756097197532654,tanimoto
-0.6401568651199341,0.6000000238418579,0.15000000596046448,1.0,0.0810810774564743,0.806869387626648,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled cell,,tanimoto
-0.7113759517669678,0.5647059082984924,0.0,0.0,0.0,0.7150900959968567,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled cell,,tanimoto
-1.6322691440582275,0.4588235318660736,0.6101694703102112,0.4444444477558136,0.9729729890823364,0.7759009003639221,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled cell,,tanimoto
-,0.5647059082984924,,0.0,0.0,0.7066441178321838,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,True,Pytorch,disabled cell,0.0,tanimoto
-0.8147609233856201,0.43529412150382996,0.6065573692321777,0.43529412150382996,1.0,0.6007882356643677,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled smiles,,tanimoto
-0.7963510155677795,0.4470588266849518,0.6115702390670776,0.4404761791229248,1.0,0.530968427658081,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled smiles,,tanimoto
-0.6949982047080994,0.5058823823928833,0.5714285969734192,0.4590163826942444,0.7567567825317383,0.5929054021835327,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled smiles,,tanimoto
-,0.5411764979362488,,0.48275861144065857,0.7567567825317383,0.5636261105537415,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,True,Pytorch,disabled smiles,0.5894736647605896,tanimoto
-0.9699467420578003,0.6235294342041016,0.27272728085517883,0.8571428656578064,0.1621621549129486,0.5974099040031433,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled e3 cell,,tanimoto
-0.8481578230857849,0.5647059082984924,0.584269642829895,0.5,0.7027027010917664,0.5974099040031433,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled e3 cell,,tanimoto
-1.4373871088027954,0.4941176474094391,0.626086950302124,0.4615384638309479,0.9729729890823364,0.568130612373352,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled e3 cell,,tanimoto
-,0.6000000238418579,,0.800000011920929,0.10810811072587967,0.6036036014556885,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,True,Pytorch,disabled e3 cell,0.190476194024086,tanimoto
-0.7456294298171997,0.5529412031173706,0.23999999463558197,0.4615384638309479,0.1621621549129486,0.6216216087341309,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi e3,,tanimoto
-1.2248497009277344,0.5411764979362488,0.4935064911842346,0.4749999940395355,0.5135135054588318,0.5292792916297913,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi e3,,tanimoto
-0.7281513810157776,0.6352941393852234,0.3404255211353302,0.800000011920929,0.21621622145175934,0.690315306186676,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi e3,,tanimoto
-,0.5647059082984924,,0.0,0.0,0.5630630850791931,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,True,Pytorch,disabled poi e3,0.0,tanimoto
-1.002088189125061,0.5411764979362488,0.09302325546741486,0.3333333432674408,0.054054055362939835,0.5805180072784424,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi e3 cell,,tanimoto
-1.469865322113037,0.5176470875740051,0.3692307770252228,0.4285714328289032,0.3243243098258972,0.4650900959968567,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi e3 cell,,tanimoto
-1.170265793800354,0.43529412150382996,0.5714285969734192,0.4266666769981384,0.8648648858070374,0.5399774312973022,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi e3 cell,,tanimoto
-,0.5647059082984924,,0.5,0.027027027681469917,0.6317567229270935,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.4199408355934975,22,0,0.5699481865284974,0.0,True,Pytorch,disabled poi e3 cell,0.05128205195069313,tanimoto

reports/ablation_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_uniprot.csv

@@ -1,29 +0,0 @@
-test_loss,test_acc,test_f1_score,test_precision,test_recall,test_roc_auc,train_len,train_active_perc,train_inactive_perc,train_avg_tanimoto_dist,test_len,test_active_perc,test_inactive_perc,test_avg_tanimoto_dist,num_leaking_uniprot_train_test,num_leaking_smiles_train_test,perc_leaking_uniprot_train_test,perc_leaking_smiles_train_test,majority_vote,model_type,disabled_embeddings,test_f1,split_type
-0.710076630115509,0.4588235318660736,0.0416666679084301,0.5,0.021739130839705467,0.5401337742805481,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled e3,,uniprot
-0.6931973695755005,0.47058823704719543,0.6218487620353699,0.5068492889404297,0.804347813129425,0.5139353275299072,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled e3,,uniprot
-0.7137736678123474,0.4470588266849518,0.040816325694322586,0.3333333432674408,0.021739130839705467,0.4069119095802307,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled e3,,uniprot
-,0.4588235318660736,,0.0,0.0,0.5156075954437256,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,True,Pytorch,disabled e3,0.0,uniprot
-0.6939821243286133,0.4941176474094391,0.60550457239151,0.523809552192688,0.717391312122345,0.5016722679138184,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi,,uniprot
-0.688806414604187,0.5764706134796143,0.694915235042572,0.5694444179534912,0.8913043737411499,0.5780379176139832,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi,,uniprot
-0.7017605900764465,0.48235294222831726,0.0833333358168602,1.0,0.043478261679410934,0.5674470663070679,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi,,uniprot
-,0.4588235318660736,,0.0,0.0,0.38573020696640015,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,True,Pytorch,disabled poi,0.0,uniprot
-0.7191236615180969,0.4588235318660736,0.0,0.0,0.0,0.535953164100647,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled cell,,uniprot
-0.6930621266365051,0.529411792755127,0.692307710647583,0.5357142686843872,0.97826087474823,0.505574107170105,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled cell,,uniprot
-0.7100733518600464,0.47058823704719543,0.3076923191547394,0.5263158082962036,0.21739129722118378,0.47101449966430664,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled cell,,uniprot
-,0.4588235318660736,,0.0,0.0,0.5370680093765259,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,True,Pytorch,disabled cell,0.0,uniprot
-0.7005730271339417,0.4588235318660736,0.0,0.0,0.0,0.4816053509712219,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled smiles,,uniprot
-0.6925779581069946,0.529411792755127,0.6875,0.5365853905677795,0.95652174949646,0.457079142332077,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled smiles,,uniprot
-0.6919492483139038,0.4941176474094391,0.6504064798355103,0.5194805264472961,0.8695651888847351,0.49052396416664124,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled smiles,,uniprot
-,0.4588235318660736,,0.0,0.0,0.43979930877685547,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,True,Pytorch,disabled smiles,0.0,uniprot
-0.725774347782135,0.47058823704719543,0.042553190141916275,1.0,0.021739130839705467,0.527313232421875,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled e3 cell,,uniprot
-0.6943013668060303,0.4941176474094391,0.6126126050949097,0.5230769515037537,0.739130437374115,0.45930880308151245,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled e3 cell,,uniprot
-0.7366461753845215,0.47058823704719543,0.042553190141916275,1.0,0.021739130839705467,0.4361761212348938,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled e3 cell,,uniprot
-,0.4588235318660736,,0.0,0.0,0.4626532793045044,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,True,Pytorch,disabled e3 cell,0.0,uniprot
-0.6917157769203186,0.5411764979362488,0.41791045665740967,0.6666666865348816,0.30434781312942505,0.5551839470863342,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi e3,,uniprot
-0.6937269568443298,0.48235294222831726,0.6333333253860474,0.5135135054588318,0.8260869383811951,0.38795986771583557,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi e3,,uniprot
-0.7266149520874023,0.4588235318660736,0.0,0.0,0.0,0.48104795813560486,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi e3,,uniprot
-,0.4588235318660736,,0.0,0.0,0.4442586302757263,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,True,Pytorch,disabled poi e3,0.0,uniprot
-0.7062892913818359,0.4941176474094391,0.1568627506494522,0.800000011920929,0.08695652335882187,0.5139353275299072,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi e3 cell,,uniprot
-0.6901537179946899,0.5529412031173706,0.6607142686843872,0.560606062412262,0.804347813129425,0.5367892980575562,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi e3 cell,,uniprot
-0.7415007948875427,0.4588235318660736,0.0,0.0,0.0,0.4715718924999237,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi e3 cell,,uniprot
-,0.4588235318660736,,0.0,0.0,0.5852842926979065,772,0.5064766839378239,0.49352331606217614,0.3753049487934892,85,0.5411764705882353,0.4588235294117647,0.39483030881358294,0,6,0.0,0.011658031088082901,True,Pytorch,disabled poi e3 cell,0.0,uniprot

reports/aminoacidcnt_ablation_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_similarity.csv

@@ -0,0 +1,29 @@
+test_loss,test_acc,test_f1_score,test_precision,test_recall,test_roc_auc,train_len,train_active_perc,train_inactive_perc,train_avg_tanimoto_dist,test_len,test_active_perc,test_inactive_perc,test_avg_tanimoto_dist,num_leaking_uniprot_train_test,num_leaking_smiles_train_test,perc_leaking_uniprot_train_test,perc_leaking_smiles_train_test,majority_vote,model_type,disabled_embeddings,split_type
+0.582604706287384,0.7764706015586853,0.7594936490058899,0.7142857313156128,0.8108108043670654,0.8558558821678162,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled e3,similarity
+0.5685142278671265,0.7647058963775635,0.761904776096344,0.6808510422706604,0.8648648858070374,0.8344594836235046,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled e3,similarity
+0.6396365761756897,0.6235294342041016,0.4285714328289032,0.6315789222717285,0.3243243098258972,0.653153121471405,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled e3,similarity
+,0.6000000238418579,0.3461538553237915,0.6000000238418579,0.2432432472705841,0.7055180072784424,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,True,Pytorch,disabled e3,similarity
+0.5945430397987366,0.729411780834198,0.6666666865348816,0.71875,0.6216216087341309,0.8040540218353271,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi,similarity
+0.5944398045539856,0.7176470756530762,0.7142857313156128,0.6382978558540344,0.8108108043670654,0.7894144058227539,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi,similarity
+0.6664767265319824,0.5647059082984924,0.3272727131843567,0.5,0.2432432472705841,0.6120495796203613,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi,similarity
+,0.5882353186607361,0.3396226465702057,0.5625,0.2432432472705841,0.6970720887184143,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,True,Pytorch,disabled poi,similarity
+0.5857746601104736,0.7882353067398071,0.75,0.7714285850524902,0.7297297120094299,0.8136260509490967,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled cell,similarity
+0.5764840841293335,0.7411764860153198,0.7317073345184326,0.6666666865348816,0.8108108043670654,0.7759009003639221,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled cell,similarity
+0.6485634446144104,0.6000000238418579,0.4137931168079376,0.5714285969734192,0.3243243098258972,0.6463963985443115,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled cell,similarity
+,0.6117647290229797,0.37735849618911743,0.625,0.2702702581882477,0.7240990996360779,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,True,Pytorch,disabled cell,similarity
+0.6756199598312378,0.5529412031173706,0.0,0.0,0.0,0.6185247898101807,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled smiles,similarity
+0.679003894329071,0.5411764979362488,0.1702127605676651,0.4000000059604645,0.10810811072587967,0.6067004799842834,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled smiles,similarity
+0.6939565539360046,0.5647059082984924,0.0,0.0,0.0,0.7463400959968567,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled smiles,similarity
+,0.5647059082984924,0.0,0.0,0.0,0.7463400363922119,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,True,Pytorch,disabled smiles,similarity
+0.5850382447242737,0.7764706015586853,0.7594936490058899,0.7142857313156128,0.8108108043670654,0.8507882952690125,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled e3 cell,similarity
+0.5711231827735901,0.7647058963775635,0.761904776096344,0.6808510422706604,0.8648648858070374,0.8209459781646729,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled e3 cell,similarity
+0.6436532139778137,0.6117647290229797,0.37735849618911743,0.625,0.2702702581882477,0.642454981803894,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled e3 cell,similarity
+,0.5882353186607361,0.3137255012989044,0.5714285969734192,0.21621622145175934,0.6993243098258972,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,True,Pytorch,disabled e3 cell,similarity
+0.59306401014328,0.7764706015586853,0.7323943376541138,0.7647058963775635,0.7027027010917664,0.855292797088623,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi e3,similarity
+0.58964604139328,0.6941176652908325,0.7111111283302307,0.6037735939025879,0.8648648858070374,0.8310811519622803,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi e3,similarity
+0.6611282825469971,0.5882353186607361,0.3636363744735718,0.5555555820465088,0.2702702581882477,0.605292797088623,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi e3,similarity
+,0.5882353186607361,0.2857142984867096,0.5833333134651184,0.18918919563293457,0.6739864349365234,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,True,Pytorch,disabled poi e3,similarity
+0.5953329205513,0.7647058963775635,0.7142857313156128,0.7575757503509521,0.6756756901741028,0.8451576232910156,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi e3 cell,similarity
+0.5913424491882324,0.7058823704719543,0.7191011309623718,0.6153846383094788,0.8648648858070374,0.8192567825317383,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi e3 cell,similarity
+0.6652107238769531,0.5764706134796143,0.3076923191547394,0.5333333611488342,0.21621622145175934,0.6013513803482056,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi e3 cell,similarity
+,0.5764706134796143,0.25,0.5454545617103577,0.1621621549129486,0.6694819927215576,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,True,Pytorch,disabled poi e3 cell,similarity

reports/aminoacidcnt_ablation_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_standard.csv

@@ -0,0 +1,29 @@
+test_loss,test_acc,test_f1_score,test_precision,test_recall,test_roc_auc,train_len,train_active_perc,train_inactive_perc,train_avg_tanimoto_dist,test_len,test_active_perc,test_inactive_perc,test_avg_tanimoto_dist,num_leaking_uniprot_train_test,num_leaking_smiles_train_test,perc_leaking_uniprot_train_test,perc_leaking_smiles_train_test,majority_vote,model_type,disabled_embeddings,split_type
+0.6110908389091492,0.7209302186965942,0.7272727489471436,0.6666666865348816,0.800000011920929,0.7961956858634949,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled e3,standard
+0.6700237989425659,0.6860465407371521,0.6896551847457886,0.6382978558540344,0.75,0.7635869979858398,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled e3,standard
+0.696941614151001,0.6860465407371521,0.6823529601097107,0.644444465637207,0.7250000238418579,0.741304337978363,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled e3,standard
+,0.6744186282157898,0.6410256624221802,0.6578947305679321,0.625,0.7744565010070801,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled e3,standard
+0.6721207499504089,0.6976743936538696,0.7111111283302307,0.6399999856948853,0.800000011920929,0.7760869860649109,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi,standard
+0.7524757385253906,0.7093023061752319,0.7311828136444092,0.6415094137191772,0.8500000238418579,0.7418478727340698,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi,standard
+0.8010448813438416,0.6627907156944275,0.7010309100151062,0.5964912176132202,0.8500000238418579,0.717391312122345,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi,standard
+,0.7209302186965942,0.7142857313156128,0.6818181872367859,0.75,0.7527173757553101,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled poi,standard
+0.62198805809021,0.6976743936538696,0.7045454382896423,0.6458333134651184,0.7749999761581421,0.7899457216262817,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled cell,standard
+0.6830190420150757,0.6860465407371521,0.6966292262077332,0.6326530575752258,0.7749999761581421,0.760054349899292,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled cell,standard
+0.7440738081932068,0.7325581312179565,0.7526881694793701,0.6603773832321167,0.875,0.739945650100708,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled cell,standard
+,0.6976743936538696,0.675000011920929,0.675000011920929,0.675000011920929,0.7763587236404419,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled cell,standard
+0.7654697299003601,0.5348837375640869,0.0,0.0,0.0,0.6529891490936279,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled smiles,standard
+1.4963096380233765,0.5348837375640869,0.0,0.0,0.0,0.602445662021637,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled smiles,standard
+1.1175618171691895,0.5348837375640869,0.0,0.0,0.0,0.6622282266616821,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled smiles,standard
+,0.5348837375640869,0.0,0.0,0.0,0.602445662021637,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled smiles,standard
+0.6135221719741821,0.6976743936538696,0.6976743936538696,0.6521739363670349,0.75,0.7921196222305298,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled e3 cell,standard
+0.6730801463127136,0.6860465407371521,0.6823529601097107,0.644444465637207,0.7250000238418579,0.7573369741439819,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled e3 cell,standard
+0.6994816064834595,0.6744186282157898,0.6666666865348816,0.6363636255264282,0.699999988079071,0.73777174949646,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled e3 cell,standard
+,0.6627907156944275,0.6233766078948975,0.6486486196517944,0.6000000238418579,0.772010862827301,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled e3 cell,standard
+0.6593113541603088,0.6976743936538696,0.7111111283302307,0.6399999856948853,0.800000011920929,0.7766304612159729,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi e3,standard
+0.7359912991523743,0.6744186282157898,0.6888889074325562,0.6200000047683716,0.7749999761581421,0.747826099395752,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi e3,standard
+0.7422033548355103,0.6627907156944275,0.6741573214530945,0.6122449040412903,0.75,0.7146738767623901,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi e3,standard
+,0.6744186282157898,0.6499999761581421,0.6499999761581421,0.6499999761581421,0.7461956739425659,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled poi e3,standard
+0.6606508493423462,0.6744186282157898,0.6818181872367859,0.625,0.75,0.7736413478851318,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi e3 cell,standard
+0.737042248249054,0.6744186282157898,0.6888889074325562,0.6200000047683716,0.7749999761581421,0.7437499761581421,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi e3 cell,standard
+0.743674099445343,0.6627907156944275,0.6741573214530945,0.6122449040412903,0.75,0.7138587236404419,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi e3 cell,standard
+,0.6744186282157898,0.6499999761581421,0.6499999761581421,0.6499999761581421,0.7426630258560181,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled poi e3 cell,standard

reports/aminoacidcnt_ablation_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_target.csv

@@ -0,0 +1,29 @@
+test_loss,test_acc,test_f1_score,test_precision,test_recall,test_roc_auc,train_len,train_active_perc,train_inactive_perc,train_avg_tanimoto_dist,test_len,test_active_perc,test_inactive_perc,test_avg_tanimoto_dist,num_leaking_uniprot_train_test,num_leaking_smiles_train_test,perc_leaking_uniprot_train_test,perc_leaking_smiles_train_test,majority_vote,model_type,disabled_embeddings,split_type
+0.6941950917243958,0.4470588266849518,0.0,0.0,0.0,0.4899665117263794,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled e3,target
+0.7274461388587952,0.5058823823928833,0.44736841320991516,0.5666666626930237,0.3695652186870575,0.4743589758872986,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled e3,target
+0.6953725814819336,0.42352941632270813,0.0,0.0,0.0,0.4866220951080322,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled e3,target
+,0.4470588266849518,0.0,0.0,0.0,0.47881829738616943,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,True,Pytorch,disabled e3,target
+0.6929855346679688,0.47058823704719543,0.08163265138864517,0.6666666865348816,0.043478261679410934,0.5816611051559448,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi,target
+0.7067155838012695,0.5411764979362488,0.5517241358757019,0.5853658318519592,0.52173912525177,0.5153288841247559,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi,target
+0.6923132538795471,0.48235294222831726,0.4054054021835327,0.5357142686843872,0.32608696818351746,0.5749721527099609,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi,target
+,0.4470588266849518,0.0,0.0,0.0,0.5103121399879456,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,True,Pytorch,disabled poi,target
+0.6935500502586365,0.4588235318660736,0.0,0.0,0.0,0.5571348667144775,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled cell,target
+0.7266130447387695,0.5176470875740051,0.4675324559211731,0.5806451439857483,0.3913043439388275,0.4790969491004944,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled cell,target
+0.6932570934295654,0.38823530077934265,0.16129031777381897,0.3125,0.10869564861059189,0.5448718070983887,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled cell,target
+,0.4588235318660736,0.0,0.0,0.0,0.49470454454421997,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,True,Pytorch,disabled cell,target
+0.6946280598640442,0.4588235318660736,0.0,0.0,0.0,0.5348383784294128,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled smiles,target
+0.7538810968399048,0.4588235318660736,0.0,0.0,0.0,0.42168334126472473,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled smiles,target
+0.6973571181297302,0.4588235318660736,0.0,0.0,0.0,0.5649386644363403,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled smiles,target
+,0.4588235318660736,0.0,0.0,0.0,0.4216833710670471,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,True,Pytorch,disabled smiles,target
+0.6942330002784729,0.4470588266849518,0.0,0.0,0.0,0.4880155920982361,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled e3 cell,target
+0.7288630604743958,0.47058823704719543,0.3835616409778595,0.5185185074806213,0.30434781312942505,0.47017836570739746,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled e3 cell,target
+0.6954289078712463,0.42352941632270813,0.0,0.0,0.0,0.48857301473617554,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled e3 cell,target
+,0.4470588266849518,0.0,0.0,0.0,0.4796544313430786,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,True,Pytorch,disabled e3 cell,target
+0.6936668157577515,0.4588235318660736,0.0,0.0,0.0,0.5370680093765259,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi e3,target
+0.7086705565452576,0.529411792755127,0.5348837375640869,0.574999988079071,0.5,0.5097547173500061,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi e3,target
+0.6945070624351501,0.4470588266849518,0.11320754885673523,0.4285714328289032,0.06521739065647125,0.5158863067626953,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi e3,target
+,0.4588235318660736,0.0,0.0,0.0,0.4869007468223572,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,True,Pytorch,disabled poi e3,target
+0.6937035322189331,0.4588235318660736,0.0,0.0,0.0,0.530379056930542,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi e3 cell,target
+0.7098299860954285,0.5411764979362488,0.5411764979362488,0.5897436141967773,0.5,0.5041805505752563,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi e3 cell,target
+0.694558322429657,0.42352941632270813,0.03921568766236305,0.20000000298023224,0.021739130839705467,0.5153288841247559,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi e3 cell,target
+,0.4588235318660736,0.0,0.0,0.0,0.47853952646255493,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,True,Pytorch,disabled poi e3 cell,target

reports/aminoacidcnt_cv_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_similarity.csv

@@ -0,0 +1,6 @@
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reports/aminoacidcnt_cv_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_standard.csv

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reports/aminoacidcnt_cv_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_target.csv

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reports/aminoacidcnt_hparam_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_similarity.csv

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reports/aminoacidcnt_hparam_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_standard.csv

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reports/aminoacidcnt_hparam_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_target.csv

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reports/aminoacidcnt_majority_vote_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_similarity.csv

@@ -0,0 +1,3 @@
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reports/aminoacidcnt_majority_vote_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_standard.csv

@@ -0,0 +1,3 @@
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reports/aminoacidcnt_majority_vote_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_target.csv

@@ -0,0 +1,3 @@
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reports/aminoacidcnt_test_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_similarity.csv

@@ -0,0 +1,4 @@
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reports/aminoacidcnt_test_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_standard.csv

@@ -0,0 +1,4 @@
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reports/aminoacidcnt_test_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_target.csv

@@ -0,0 +1,4 @@
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reports/cellsonehot_ablation_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_similarity.csv

@@ -0,0 +1,29 @@
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+0.6339863538742065,0.6352941393852234,0.6804123520851135,0.550000011920929,0.8918918967247009,0.8293918371200562,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled e3 cell,similarity
+0.6212974190711975,0.6705882549285889,0.5333333611488342,0.695652186870575,0.4324324429035187,0.7652027606964111,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled e3 cell,similarity
+,0.6352941393852234,0.36734694242477417,0.75,0.2432432472705841,0.6559684872627258,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,True,Pytorch,disabled e3 cell,similarity
+0.6839118003845215,0.5764706134796143,0.3333333432674408,0.529411792755127,0.2432432472705841,0.5095720291137695,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi e3,similarity
+0.6327754259109497,0.6352941393852234,0.6804123520851135,0.550000011920929,0.8918918967247009,0.8265765905380249,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi e3,similarity
+0.6226585507392883,0.6470588445663452,0.4444444477558136,0.7058823704719543,0.3243243098258972,0.7652027606964111,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi e3,similarity
+,0.658823549747467,0.38297873735427856,0.8999999761581421,0.2432432472705841,0.6587837934494019,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,True,Pytorch,disabled poi e3,similarity
+0.6852191686630249,0.5647059082984924,0.3272727131843567,0.5,0.2432432472705841,0.5073198080062866,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi e3 cell,similarity
+0.6357803344726562,0.6352941393852234,0.6804123520851135,0.550000011920929,0.8918918967247009,0.8198198080062866,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi e3 cell,similarity
+0.6252670288085938,0.6235294342041016,0.40740740299224854,0.6470588445663452,0.29729729890823364,0.7567567825317383,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,False,Pytorch,disabled poi e3 cell,similarity
+,0.6470588445663452,0.375,0.8181818127632141,0.2432432472705841,0.6554054021835327,772,0.5181347150259067,0.48186528497409326,0.37254018872057115,85,0.43529411764705883,0.5647058823529412,0.41994083559349743,22,0,0.5699481865284974,0.0,True,Pytorch,disabled poi e3 cell,similarity

reports/cellsonehot_ablation_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_standard.csv

@@ -0,0 +1,29 @@
+test_loss,test_acc,test_f1_score,test_precision,test_recall,test_roc_auc,train_len,train_active_perc,train_inactive_perc,train_avg_tanimoto_dist,test_len,test_active_perc,test_inactive_perc,test_avg_tanimoto_dist,num_leaking_uniprot_train_test,num_leaking_smiles_train_test,perc_leaking_uniprot_train_test,perc_leaking_smiles_train_test,majority_vote,model_type,disabled_embeddings,split_type
+0.6418511271476746,0.6395348906517029,0.4363636374473572,0.800000011920929,0.30000001192092896,0.738586962223053,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled e3,standard
+0.6954635381698608,0.5348837375640869,0.0,0.0,0.0,0.749456524848938,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled e3,standard
+0.6460096836090088,0.6860465407371521,0.6966292262077332,0.6326530575752258,0.7749999761581421,0.7369564771652222,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled e3,standard
+,0.5348837375640869,0.0,0.0,0.0,0.749456524848938,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled e3,standard
+0.6474207639694214,0.6279069781303406,0.40740740299224854,0.7857142686843872,0.2750000059604645,0.7217391729354858,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi,standard
+0.7028068900108337,0.5348837375640869,0.0,0.0,0.0,0.7342391014099121,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi,standard
+0.6502323746681213,0.6511628031730652,0.6590909361839294,0.6041666865348816,0.7250000238418579,0.719565212726593,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi,standard
+,0.5348837375640869,0.0,0.0,0.0,0.7342391610145569,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled poi,standard
+0.6439873576164246,0.6627907156944275,0.4912280738353729,0.8235294222831726,0.3499999940395355,0.7317935228347778,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled cell,standard
+0.6900356411933899,0.5348837375640869,0.0,0.0,0.0,0.7442935109138489,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled cell,standard
+0.6496317386627197,0.6511628031730652,0.6739130616188049,0.5961538553237915,0.7749999761581421,0.7214673757553101,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled cell,standard
+,0.5348837375640869,0.0,0.0,0.0,0.7442935109138489,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled cell,standard
+0.6911806464195251,0.5348837375640869,0.0,0.0,0.0,0.7562500238418579,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled smiles,standard
+0.6892002820968628,0.5348837375640869,0.0,0.0,0.0,0.7883151769638062,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled smiles,standard
+0.6894271969795227,0.5348837375640869,0.0,0.0,0.0,0.750815212726593,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled smiles,standard
+,0.5348837375640869,0.0,0.0,0.0,0.770923912525177,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled smiles,standard
+0.6447922587394714,0.6395348906517029,0.4363636374473572,0.800000011920929,0.30000001192092896,0.7328804135322571,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled e3 cell,standard
+0.6984175443649292,0.5348837375640869,0.0,0.0,0.0,0.741576075553894,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled e3 cell,standard
+0.6489695310592651,0.6744186282157898,0.6888889074325562,0.6200000047683716,0.7749999761581421,0.7361412644386292,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled e3 cell,standard
+,0.5348837375640869,0.0,0.0,0.0,0.741576075553894,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled e3 cell,standard
+0.6483674645423889,0.6162790656089783,0.37735849618911743,0.7692307829856873,0.25,0.7195652723312378,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi e3,standard
+0.7116419076919556,0.5348837375640869,0.0,0.0,0.0,0.7326086759567261,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi e3,standard
+0.6496847867965698,0.6627907156944275,0.6666666865348816,0.6170212626457214,0.7250000238418579,0.7222825884819031,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi e3,standard
+,0.5348837375640869,0.0,0.0,0.0,0.7326087355613708,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled poi e3,standard
+0.6513514518737793,0.604651153087616,0.3461538553237915,0.75,0.22499999403953552,0.7154891490936279,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi e3 cell,standard
+0.7145853638648987,0.5348837375640869,0.0,0.0,0.0,0.7236412763595581,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi e3 cell,standard
+0.6526613235473633,0.6744186282157898,0.6744186282157898,0.6304348111152649,0.7250000238418579,0.7127717137336731,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,False,Pytorch,disabled poi e3 cell,standard
+,0.5348837375640869,0.0,0.0,0.0,0.7236413359642029,771,0.5149156939040207,0.48508430609597925,0.3768059369269877,86,0.46511627906976744,0.5348837209302325,0.38114673659326254,34,44,0.8326848249027238,0.10246433203631647,True,Pytorch,disabled poi e3 cell,standard

reports/cellsonehot_ablation_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_target.csv

@@ -0,0 +1,29 @@
+test_loss,test_acc,test_f1_score,test_precision,test_recall,test_roc_auc,train_len,train_active_perc,train_inactive_perc,train_avg_tanimoto_dist,test_len,test_active_perc,test_inactive_perc,test_avg_tanimoto_dist,num_leaking_uniprot_train_test,num_leaking_smiles_train_test,perc_leaking_uniprot_train_test,perc_leaking_smiles_train_test,majority_vote,model_type,disabled_embeddings,split_type
+0.7213286757469177,0.4588235318660736,0.0,0.0,0.0,0.3929765820503235,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled e3,target
+0.695077121257782,0.4588235318660736,0.0416666679084301,0.5,0.021739130839705467,0.46711260080337524,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled e3,target
+0.6932396292686462,0.5411764979362488,0.5185185074806213,0.6000000238418579,0.45652174949645996,0.5473801493644714,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled e3,target
+,0.4588235318660736,0.0,0.0,0.0,0.43199554085731506,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,True,Pytorch,disabled e3,target
+0.7185364961624146,0.4588235318660736,0.0,0.0,0.0,0.42391303181648254,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi,target
+0.6948539614677429,0.4588235318660736,0.0416666679084301,0.5,0.021739130839705467,0.4802118241786957,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi,target
+0.6927010416984558,0.5058823823928833,0.4324324429035187,0.5714285969734192,0.3478260934352875,0.5604793429374695,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi,target
+,0.4588235318660736,0.0,0.0,0.0,0.4746376574039459,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,True,Pytorch,disabled poi,target
+0.7171986699104309,0.4588235318660736,0.0,0.0,0.0,0.42781493067741394,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled cell,target
+0.6944714188575745,0.4588235318660736,0.0416666679084301,0.5,0.021739130839705467,0.49358972907066345,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled cell,target
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+,0.4588235318660736,0.0,0.0,0.0,0.4372909367084503,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,True,Pytorch,disabled poi e3,target
+0.7242811918258667,0.4588235318660736,0.0,0.0,0.0,0.381549596786499,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,False,Pytorch,disabled poi e3 cell,target
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+,0.4588235318660736,0.0,0.0,0.0,0.42391306161880493,772,0.5064766839378239,0.49352331606217614,0.3753049487934891,85,0.5411764705882353,0.4588235294117647,0.3948303088135829,0,6,0.0,0.011658031088082901,True,Pytorch,disabled poi e3 cell,target

reports/cellsonehot_cv_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_similarity.csv

@@ -0,0 +1,6 @@
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reports/cellsonehot_cv_report_Active_Dmax_0.6_pDC50_6.0_test_split_0.1_standard.csv

@@ -0,0 +1,6 @@
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