fold,group_type,train_len,val_len,train_active_perc,train_inactive_perc,val_active_perc,val_inactive_perc,num_leaking_uniprot,num_leaking_smiles,val_loss,val_acc,val_f1_score,val_hp_metric,val_opt_score,val_precision,val_recall,val_roc_auc,test_loss,test_acc,test_f1_score,test_hp_metric,test_opt_score,test_precision,test_recall,test_roc_auc,train_unique_groups,val_unique_groups,test_active_perc,test_inactive_perc
0,random,859,215,0.259604190919674,0.7403958090803261,0.26046511627906976,0.7395348837209302,47,119,0.32951581478118896,0.8604651093482971,0.7540983557701111,0.8604651093482971,1.6145634651184082,0.6969696879386902,0.8214285969734192,0.936657726764679,0.8791427612304688,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,,,0.07692307692307693,0.9230769230769231
1,random,859,215,0.259604190919674,0.7403958090803261,0.26046511627906976,0.7395348837209302,47,102,0.5149048566818237,0.804651141166687,0.6315789222717285,0.804651141166687,1.4362300634384155,0.6206896305084229,0.6428571343421936,0.8723045587539673,0.6578966379165649,0.9230769276618958,0.0,0.9230769276618958,0.9230769276618958,0.0,0.0,0.08333331346511841,,,0.07692307692307693,0.9230769230769231
2,random,859,215,0.259604190919674,0.7403958090803261,0.26046511627906976,0.7395348837209302,50,93,0.466389000415802,0.8186046481132507,0.6776859760284424,0.8186046481132507,1.496290683746338,0.6307692527770996,0.7321428656578064,0.8792678117752075,0.8081092834472656,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.08333331346511841,,,0.07692307692307693,0.9230769230769231
3,random,859,215,0.259604190919674,0.7403958090803261,0.26046511627906976,0.7395348837209302,48,102,0.5054850578308105,0.8186046481132507,0.7111111283302307,0.8186046481132507,1.5297157764434814,0.607594907283783,0.8571428656578064,0.9024034142494202,0.7945694327354431,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.08333331346511841,,,0.07692307692307693,0.9230769230769231
4,random,860,214,0.26046511627906976,0.7395348837209302,0.2570093457943925,0.7429906542056075,43,108,0.4100916087627411,0.8691588640213013,0.7704917788505554,0.8691588640213013,1.639650583267212,0.7014925479888916,0.8545454740524292,0.9222984313964844,0.7853931188583374,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,,,0.07692307692307693,0.9230769230769231
0,uniprot,893,181,0.28331466965285557,0.7166853303471444,0.143646408839779,0.856353591160221,0,20,0.520714282989502,0.8176795840263367,0.2666666805744171,0.8176795840263367,1.0843462944030762,0.31578946113586426,0.23076923191547394,0.6401985287666321,0.7757952213287354,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,55.0,10.0,0.07692307692307693,0.9230769230769231
1,uniprot,876,198,0.2522831050228311,0.7477168949771689,0.29292929292929293,0.7070707070707072,0,14,1.2874281406402588,0.5757575631141663,0.2222222238779068,0.5757575631141663,0.7979797720909119,0.23999999463558197,0.2068965584039688,0.5036945939064026,0.5239871740341187,0.9230769276618958,0.0,0.9230769276618958,0.9230769276618958,0.0,0.0,0.08333331346511841,56.0,9.0,0.07692307692307693,0.9230769230769231
2,uniprot,1015,59,0.24433497536945814,0.755665024630542,0.5254237288135594,0.4745762711864407,0,11,2.313382387161255,0.5254237055778503,0.3333333432674408,0.5254237055778503,0.8587570190429688,0.6363636255264282,0.22580644488334656,0.6849077939987183,0.8297387361526489,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.08333331346511841,56.0,9.0,0.07692307692307693,0.9230769230769231
3,uniprot,733,341,0.24829467939972716,0.7517053206002728,0.2844574780058651,0.7155425219941349,0,50,1.2226158380508423,0.6891495585441589,0.22058823704719543,0.6891495585441589,0.9097378253936768,0.38461539149284363,0.15463916957378387,0.5923609733581543,0.6087363958358765,0.9230769276618958,0.0,0.9230769276618958,0.9230769276618958,0.0,0.0,0.08333331346511841,51.0,14.0,0.07692307692307693,0.9230769230769231
4,uniprot,779,295,0.27214377406931967,0.7278562259306802,0.2271186440677966,0.7728813559322034,0,62,0.7730569243431091,0.6813559532165527,0.4337349534034729,0.6813559532165527,1.1150908470153809,0.3636363744735718,0.5373134613037109,0.7085297107696533,0.7675966620445251,0.7692307829856873,0.0,0.7692307829856873,0.7692307829856873,0.0,0.0,0.25,42.0,23.0,0.07692307692307693,0.9230769230769231
0,tanimoto,1005,69,0.26666666666666666,0.7333333333333333,0.15942028985507245,0.8405797101449275,19,0,0.6027061939239502,0.782608687877655,0.3478260934352875,0.782608687877655,1.1304347515106201,0.3333333432674408,0.3636363744735718,0.8087774515151978,0.7111766338348389,0.9230769276618958,0.0,0.9230769276618958,0.9230769276618958,0.0,0.0,0.08333331346511841,25.0,4.0,0.07692307692307693,0.9230769230769231
1,tanimoto,907,167,0.25468577728776187,0.7453142227122381,0.2874251497005988,0.7125748502994012,36,0,0.9109691977500916,0.7604790329933167,0.5,0.7604790329933167,1.2604789733886719,0.625,0.4166666567325592,0.7228641510009766,0.7257124781608582,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.08333331346511841,22.0,7.0,0.07692307692307693,0.9230769230769231
2,tanimoto,895,179,0.25921787709497207,0.7407821229050281,0.26256983240223464,0.7374301675977654,40,0,0.7800794243812561,0.7597765326499939,0.44155845046043396,0.7597765326499939,1.2013349533081055,0.5666666626930237,0.3617021143436432,0.7964216470718384,0.8443781733512878,0.8461538553237915,0.0,0.8461538553237915,0.8461538553237915,0.0,0.0,0.0,22.0,7.0,0.07692307692307693,0.9230769230769231
3,tanimoto,746,328,0.24664879356568364,0.7533512064343164,0.2896341463414634,0.7103658536585366,43,0,0.7938919067382812,0.7865853905677795,0.5138888955116272,0.7865853905677795,1.3004742860794067,0.7551020383834839,0.38947367668151855,0.7958889007568359,0.5916397571563721,0.9230769276618958,0.0,0.9230769276618958,0.9230769276618958,0.0,0.0,0.1666666865348816,23.0,6.0,0.07692307692307693,0.9230769230769231
4,tanimoto,743,331,0.27052489905787347,0.7294751009421264,0.23564954682779457,0.7643504531722054,45,0,0.662976861000061,0.7824773192405701,0.47058823704719543,0.7824773192405701,1.253065586090088,0.5517241358757019,0.41025641560554504,0.7972534894943237,0.612966001033783,0.9230769276618958,0.0,0.9230769276618958,0.9230769276618958,0.0,0.0,0.25,24.0,5.0,0.07692307692307693,0.9230769230769231