Fixed verbose on earlystopping and added results

notebooks/protac_degradation_predictor.py

@@ -619,19 +619,19 @@ def train_model(
             monitor='train_loss',
             patience=10,
             mode='min',
-            verbose=True,
+            verbose=False,
         ),
         pl.callbacks.EarlyStopping(
             monitor='val_loss',
             patience=5,
             mode='min',
-            verbose=True,
+            verbose=False,
         ),
         pl.callbacks.EarlyStopping(
             monitor='val_acc',
             patience=10,
             mode='max',
-            verbose=True,
+            verbose=False,
         ),
         # pl.callbacks.ModelCheckpoint(
         #     monitor='val_acc',
@@ -1042,8 +1042,8 @@ def main(
                 del model
                 del trainer
 
-        report = pd.DataFrame(report)
-        report.to_csv(
+        report_df = pd.DataFrame(report)
+        report_df.to_csv(
             f'../reports/cv_report_hparam_search_{cv_n_splits}-splits_{active_name}_test_split_{test_split}.csv',
             index=False,
         )

reports/cv_report_hparam_search_5-splits_Active_Dmax_0.6_pDC50_6.0_test_split_0.1.csv

@@ -0,0 +1,36 @@
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reports/cv_report_hparam_search_5-splits_Active_Dmax_0.6_pDC50_6.0_test_split_0.2.csv

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+2,556,134,0.8057971014492754,0.19420289855072465,53.597122302158276,46.402877697841724,39.55223880597015,60.447761194029844,0,19,0.0,6.294964028776978,19,5,0.6671262383460999,0.5820895433425903,0.31707316637039185,0.5820895433425903,0.8991627097129822,0.4482758641242981,0.24528302252292633,0.5484509468078613,0.7855290174484253,0.4910179674625397,0.37956205010414124,0.4910179674625397,0.8705800175666809,0.5098039507865906,0.302325576543808,0.48313236236572266,256,8,0.0001656260589333595,beginning,7,True,True,0.1746074041599417,disabled poi e3 cell
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+3,531,159,0.7695652173913043,0.23043478260869565,48.96421845574388,51.03578154425612,57.23270440251572,42.76729559748428,0,0,0.0,0.0,19,5,0.6925040483474731,0.6540880799293518,0.7290640473365784,0.6540880799293518,1.3831521272659302,0.6607142686843872,0.8131868243217468,0.646735668182373,0.6783989071846008,0.5868263244628906,0.6532663106918335,0.5868263244628906,1.2400926351547241,0.5752212405204773,0.7558139562606812,0.6069480180740356,256,32,1.332909495778498e-05,concat,15,False,True,0.10319475283951968,
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+3,531,159,0.7695652173913043,0.23043478260869565,48.96421845574388,51.03578154425612,57.23270440251572,42.76729559748428,0,0,0.0,0.0,19,5,0.8101485967636108,0.42767295241355896,0.42767295241355896,0.42767295241355896,0.8553459048271179,0.5,0.37362638115882874,0.43592438101768494,0.708966076374054,0.5568862557411194,0.5978260636329651,0.5568862557411194,1.1547123193740845,0.5612244606018066,0.6395348906517029,0.6137669086456299,256,32,1.332909495778498e-05,concat,15,False,True,0.10319475283951968,disabled cell
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+3,531,159,0.7695652173913043,0.23043478260869565,48.96421845574388,51.03578154425612,57.23270440251572,42.76729559748428,0,0,0.0,0.0,19,5,0.7098714709281921,0.4591194987297058,0.4266666769981384,0.4591194987297058,0.8857861757278442,0.5423728823661804,0.35164836049079895,0.44836780428886414,0.7033076286315918,0.485029935836792,0.5567010045051575,0.485029935836792,1.0417308807373047,0.5,0.6279069781303406,0.48313236236572266,256,32,1.332909495778498e-05,concat,15,False,True,0.10319475283951968,disabled poi e3 cell
+4,581,109,0.8420289855072464,0.15797101449275364,48.364888123924274,51.63511187607573,64.22018348623854,35.77981651376147,0,0,0.0,0.0,21,3,0.7095094323158264,0.5779816508293152,0.6461538672447205,0.5779816508293152,1.2241355180740356,0.699999988079071,0.6000000238418579,0.5309523940086365,0.7647140622138977,0.42514970898628235,0.4606741666793823,0.42514970898628235,0.8858238458633423,0.44565218687057495,0.4767441749572754,0.43389320373535156,512,16,1.4510667949205618e-05,sum,3,True,False,0.3498116843219052,disabled poi e3 cell
+4,581,109,0.8420289855072464,0.15797101449275364,48.364888123924274,51.63511187607573,64.22018348623854,35.77981651376147,0,0,0.0,0.0,21,3,0.6893821358680725,0.4678899049758911,0.4821428656578064,0.4678899049758911,0.9500327706336975,0.6428571343421936,0.3857142925262451,0.5877289175987244,0.6974141001701355,0.49700599908828735,0.5483871102333069,0.49700599908828735,1.0453931093215942,0.5099999904632568,0.5930232405662537,0.4506172835826874,512,16,1.4510667949205618e-05,sum,3,True,False,0.3498116843219052,
+4,581,109,0.8420289855072464,0.15797101449275364,48.364888123924274,51.63511187607573,64.22018348623854,35.77981651376147,0,0,0.0,0.0,21,3,1.0275928974151611,0.38532111048698425,0.1066666692495346,0.38532111048698425,0.49198776483535767,0.800000011920929,0.05714285746216774,0.4038461446762085,0.7979997396469116,0.514970064163208,0.12903225421905518,0.514970064163208,0.6440023183822632,0.8571428656578064,0.06976744532585144,0.4573643207550049,512,16,1.4510667949205618e-05,sum,3,True,False,0.3498116843219052,disabled poi
+4,581,109,0.8420289855072464,0.15797101449275364,48.364888123924274,51.63511187607573,64.22018348623854,35.77981651376147,0,0,0.0,0.0,21,3,0.6124925017356873,0.7247706651687622,0.7761194109916687,0.7247706651687622,1.5008900165557861,0.8125,0.7428571581840515,0.7624542117118835,0.7475801110267639,0.5209580659866333,0.5789473652839661,0.5209580659866333,1.0999054908752441,0.5288461446762085,0.6395348906517029,0.5623744130134583,512,16,1.4510667949205618e-05,sum,3,True,False,0.3498116843219052,disabled cell
+4,581,109,0.8420289855072464,0.15797101449275364,48.364888123924274,51.63511187607573,64.22018348623854,35.77981651376147,0,0,0.0,0.0,21,3,0.8079318404197693,0.4862385392189026,0.48148149251937866,0.4862385392189026,0.9677200317382812,0.6842105388641357,0.37142857909202576,0.6020146608352661,0.7167547941207886,0.5808383226394653,0.6111111044883728,0.5808383226394653,1.1919493675231934,0.585106372833252,0.6395348906517029,0.611972451210022,512,16,1.4510667949205618e-05,sum,3,True,False,0.3498116843219052,disabled smiles
+4,581,109,0.8420289855072464,0.15797101449275364,48.364888123924274,51.63511187607573,64.22018348623854,35.77981651376147,0,0,0.0,0.0,21,3,0.8186831474304199,0.4862385392189026,0.3488371968269348,0.4862385392189026,0.8350757360458374,0.9375,0.2142857164144516,0.6910256147384644,0.8319544792175293,0.46107783913612366,0.3478260934352875,0.46107783913612366,0.8089039325714111,0.4615384638309479,0.27906978130340576,0.4383434057235718,512,16,1.4510667949205618e-05,sum,3,True,False,0.3498116843219052,disabled e3 cell
+4,581,109,0.8420289855072464,0.15797101449275364,48.364888123924274,51.63511187607573,64.22018348623854,35.77981651376147,0,0,0.0,0.0,21,3,0.7095094323158264,0.5779816508293152,0.6461538672447205,0.5779816508293152,1.2241355180740356,0.699999988079071,0.6000000238418579,0.5309523940086365,0.7647140622138977,0.42514970898628235,0.4606741666793823,0.42514970898628235,0.8858238458633423,0.44565218687057495,0.4767441749572754,0.43389320373535156,512,16,1.4510667949205618e-05,sum,3,True,False,0.3498116843219052,disabled poi e3 cell