Updated CV hparam training report with remaining ablation studies

reports/cv_report_hparam_search_5-splits_active-and.csv

@@ -89,3 +89,48 @@ fold,group_type,train_len,val_len,train_perc,val_perc,train_active_perc,train_in
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reports/cv_report_hparam_search_5-splits_active-or.csv

@@ -89,3 +89,48 @@ fold,group_type,train_len,val_len,train_perc,val_perc,train_active_perc,train_in
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+3,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,62,150,,0.4444005489349365,0.7808641791343689,0.8011204600334167,0.7808641791343689,1.5819846391677856,0.7409326434135437,0.8719512224197388,0.8887576460838318,0.6027230024337769,0.6666666865348816,0.7058823704719543,0.6666666865348816,1.372549057006836,0.6666666865348816,0.75,0.7321428656578064,768,8,1.106118419161936e-05,20,concat,12,,
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+4,random,1298,324,0.8002466091245376,0.1997533908754624,0.5069337442218799,0.4930662557781202,0.5061728395061729,0.49382716049382713,0.5333333333333333,0.4666666666666667,56,149,,0.5090140104293823,0.7469135522842407,0.7354838848114014,0.7469135522842407,1.482397437095642,0.7808219194412231,0.6951219439506531,0.8400533199310303,0.7724425196647644,0.6000000238418579,0.5,0.6000000238418579,1.100000023841858,0.75,0.375,0.625,512,16,1.9327271889965664e-05,10,concat,4,,
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+0,uniprot,1037,585,0.6393341553637485,0.36066584463625156,0.5255544840887174,0.47444551591128253,0.4735042735042735,0.5264957264957265,0.5333333333333333,0.4666666666666667,0,104,,0.6834592819213867,0.5179487466812134,0.5137931108474731,0.5179487466812134,1.0317418575286865,0.4917491674423218,0.5379061102867126,0.5799556970596313,0.6940646767616272,0.6000000238418579,0.625,0.6000000238418579,1.225000023841858,0.625,0.625,0.6071428656578064,256,32,1.0923137052616867e-05,50,concat,14,66.0,21.0
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+1,uniprot,1259,363,0.7762022194821209,0.22379778051787916,0.5250198570293884,0.4749801429706116,0.44352617079889806,0.5564738292011019,0.5333333333333333,0.4666666666666667,0,17,,0.7149838209152222,0.5206611752510071,0.5112359523773193,0.5206611752510071,1.0318970680236816,0.46666666865348816,0.5652173757553101,0.546337902545929,0.691841185092926,0.5333333611488342,0.6666666865348816,0.5333333611488342,1.2000000476837158,0.5384615659713745,0.875,0.6785714030265808,256,32,1.3777265465739277e-05,20,sum,14,73.0,14.0
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+1,uniprot,1259,363,0.7762022194821209,0.22379778051787916,0.5250198570293884,0.4749801429706116,0.44352617079889806,0.5564738292011019,0.5333333333333333,0.4666666666666667,0,17,disabled poi e3 smiles,0.7607390880584717,0.6666666865348816,0.7070217728614807,0.6666666865348816,1.3736884593963623,0.579365074634552,0.9068322777748108,0.7285222411155701,0.659860372543335,0.5333333611488342,0.5882353186607361,0.5333333611488342,1.1215686798095703,0.5555555820465088,0.625,0.6160714030265808,256,32,1.3777265465739277e-05,20,sum,14,73.0,14.0
+2,uniprot,1471,151,0.906905055487053,0.09309494451294698,0.4983004758667573,0.5016995241332427,0.5894039735099338,0.4105960264900662,0.5333333333333333,0.4666666666666667,0,4,,0.7125080227851868,0.6490066051483154,0.678787887096405,0.6490066051483154,1.3277945518493652,0.7368420958518982,0.6292135119438171,0.6248641014099121,0.7016687393188477,0.6666666865348816,0.6666666865348816,0.6666666865348816,1.3333333730697632,0.7142857313156128,0.625,0.625,256,8,1.5956700210656615e-05,10,sum,10,74.0,13.0
+2,uniprot,1471,151,0.906905055487053,0.09309494451294698,0.4983004758667573,0.5016995241332427,0.5894039735099338,0.4105960264900662,0.5333333333333333,0.4666666666666667,0,4,disabled e3,0.9825112223625183,0.6291390657424927,0.6499999761581421,0.6291390657424927,1.2791390419006348,0.7323943376541138,0.584269642829895,0.6692643165588379,1.0421618223190308,0.6666666865348816,0.6666666865348816,0.6666666865348816,1.3333333730697632,0.7142857313156128,0.625,0.5714285373687744,256,8,1.5956700210656615e-05,10,sum,10,74.0,13.0
+2,uniprot,1471,151,0.906905055487053,0.09309494451294698,0.4983004758667573,0.5016995241332427,0.5894039735099338,0.4105960264900662,0.5333333333333333,0.4666666666666667,0,4,disabled poi e3 smiles,0.7793290019035339,0.5364238619804382,0.5977011322975159,0.5364238619804382,1.134124994277954,0.6117647290229797,0.584269642829895,0.5675063133239746,0.6493464112281799,0.6000000238418579,0.699999988079071,0.6000000238418579,1.2999999523162842,0.5833333134651184,0.875,0.7232142686843872,256,8,1.5956700210656615e-05,10,sum,10,74.0,13.0
+3,uniprot,1304,318,0.8039457459926017,0.1960542540073983,0.5015337423312883,0.49846625766871167,0.5283018867924528,0.4716981132075472,0.5333333333333333,0.4666666666666667,0,68,,0.7374303936958313,0.4937106966972351,0.39245283603668213,0.4937106966972351,0.8861635327339172,0.5360824465751648,0.3095238208770752,0.5555952191352844,0.7749631404876709,0.46666666865348816,0.4285714328289032,0.46666666865348816,0.8952381014823914,0.5,0.375,0.5178571343421936,768,32,1.1616379928993238e-05,50,sum,9,66.0,21.0
+3,uniprot,1304,318,0.8039457459926017,0.1960542540073983,0.5015337423312883,0.49846625766871167,0.5283018867924528,0.4716981132075472,0.5333333333333333,0.4666666666666667,0,68,disabled e3,1.0371891260147095,0.5817610025405884,0.6376021504402161,0.5817610025405884,1.2193632125854492,0.5879396796226501,0.6964285969734192,0.6175397038459778,0.941173255443573,0.46666666865348816,0.5555555820465088,0.46666666865348816,1.0222222805023193,0.5,0.625,0.6607142686843872,768,32,1.1616379928993238e-05,50,sum,9,66.0,21.0
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+4,uniprot,1417,205,0.8736128236744759,0.12638717632552404,0.49047282992237123,0.5095271700776288,0.6195121951219512,0.3804878048780488,0.5333333333333333,0.4666666666666667,0,59,,0.7874537110328674,0.6536585092544556,0.6728110313415527,0.6536585092544556,1.3264695405960083,0.8111110925674438,0.5748031735420227,0.7174439430236816,0.8923778533935547,0.6000000238418579,0.4000000059604645,0.6000000238418579,1.0,1.0,0.25,0.6071428656578064,512,8,1.7161776708963287e-05,20,sum,3,69.0,18.0
+4,uniprot,1417,205,0.8736128236744759,0.12638717632552404,0.49047282992237123,0.5095271700776288,0.6195121951219512,0.3804878048780488,0.5333333333333333,0.4666666666666667,0,59,disabled e3,0.8281441926956177,0.7170731425285339,0.7680000066757202,0.7170731425285339,1.4850730895996094,0.7804877758026123,0.7559055089950562,0.7511609196662903,0.9915081262588501,0.6000000238418579,0.5714285969734192,0.6000000238418579,1.1714286804199219,0.6666666865348816,0.5,0.625,512,8,1.7161776708963287e-05,20,sum,3,69.0,18.0
+4,uniprot,1417,205,0.8736128236744759,0.12638717632552404,0.49047282992237123,0.5095271700776288,0.6195121951219512,0.3804878048780488,0.5333333333333333,0.4666666666666667,0,59,disabled poi e3 smiles,0.7775428295135498,0.4878048896789551,0.5414847135543823,0.4878048896789551,1.0292896032333374,0.6078431606292725,0.4881889820098877,0.4293862283229828,0.6737598180770874,0.5333333611488342,0.5882353186607361,0.5333333611488342,1.1215686798095703,0.5555555820465088,0.625,0.625,512,8,1.7161776708963287e-05,20,sum,3,69.0,18.0
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+0,tanimoto,1316,306,0.8113440197287299,0.18865598027127004,0.5091185410334347,0.4908814589665654,0.49673202614379086,0.5032679738562091,0.5333333333333333,0.4666666666666667,54,0,disabled poi e3 smiles,0.6103515028953552,0.6535947918891907,0.6418918967247009,0.6535947918891907,1.2954866886138916,0.6597222089767456,0.625,0.7171694040298462,0.6623553037643433,0.5333333611488342,0.5882353186607361,0.5333333611488342,1.1215686798095703,0.5555555820465088,0.625,0.6696428060531616,256,16,2.005825149713364e-05,20,concat,9,56.0,14.0
+1,tanimoto,1454,168,0.8964241676942046,0.10357583230579531,0.5123796423658872,0.48762035763411277,0.4583333333333333,0.5416666666666666,0.5333333333333333,0.4666666666666667,43,0,,0.45713311433792114,0.8392857313156128,0.818791925907135,0.8392857313156128,1.6580777168273926,0.8472222089767456,0.7922077775001526,0.8752675652503967,0.6881343722343445,0.7333333492279053,0.7142857313156128,0.7333333492279053,1.447619080543518,0.8333333134651184,0.625,0.6964285373687744,512,8,2.1122058815601083e-05,10,sum,8,60.0,10.0
+1,tanimoto,1454,168,0.8964241676942046,0.10357583230579531,0.5123796423658872,0.48762035763411277,0.4583333333333333,0.5416666666666666,0.5333333333333333,0.4666666666666667,43,0,disabled e3,0.5364339351654053,0.8273809552192688,0.8129032254219055,0.8273809552192688,1.6402841806411743,0.807692289352417,0.8181818127632141,0.8571428656578064,0.8081988096237183,0.7333333492279053,0.75,0.7333333492279053,1.4833333492279053,0.75,0.75,0.6607142686843872,512,8,2.1122058815601083e-05,10,sum,8,60.0,10.0
+1,tanimoto,1454,168,0.8964241676942046,0.10357583230579531,0.5123796423658872,0.48762035763411277,0.4583333333333333,0.5416666666666666,0.5333333333333333,0.4666666666666667,43,0,disabled poi e3 smiles,0.5892323851585388,0.636904776096344,0.5793103575706482,0.636904776096344,1.2162151336669922,0.6176470518112183,0.5454545617103577,0.7441129684448242,0.63088458776474,0.6666666865348816,0.6666666865348816,0.6666666865348816,1.3333333730697632,0.7142857313156128,0.625,0.6696428060531616,512,8,2.1122058815601083e-05,10,sum,8,60.0,10.0
+2,tanimoto,1249,373,0.7700369913686806,0.22996300863131935,0.5100080064051241,0.4899919935948759,0.4959785522788204,0.5040214477211796,0.5333333333333333,0.4666666666666667,56,0,,0.5456452965736389,0.7131367325782776,0.7191600799560547,0.7131367325782776,1.4322967529296875,0.6989796161651611,0.7405405640602112,0.7960753440856934,0.6493371725082397,0.6000000238418579,0.6666666865348816,0.6000000238418579,1.2666666507720947,0.6000000238418579,0.75,0.625,512,16,1.3684135674388533e-05,20,sum,8,52.0,18.0
+2,tanimoto,1249,373,0.7700369913686806,0.22996300863131935,0.5100080064051241,0.4899919935948759,0.4959785522788204,0.5040214477211796,0.5333333333333333,0.4666666666666667,56,0,disabled e3,0.7806737422943115,0.7292225360870361,0.6966966986656189,0.7292225360870361,1.4259192943572998,0.7837837934494019,0.6270270347595215,0.7915899753570557,1.033828616142273,0.6000000238418579,0.5714285969734192,0.6000000238418579,1.1714286804199219,0.6666666865348816,0.5,0.5892857313156128,512,16,1.3684135674388533e-05,20,sum,8,52.0,18.0
+2,tanimoto,1249,373,0.7700369913686806,0.22996300863131935,0.5100080064051241,0.4899919935948759,0.4959785522788204,0.5040214477211796,0.5333333333333333,0.4666666666666667,56,0,disabled poi e3 smiles,0.6345095634460449,0.6541554927825928,0.6830466985702515,0.6541554927825928,1.3372021913528442,0.6261261105537415,0.7513513565063477,0.7030764818191528,0.7186209559440613,0.46666666865348816,0.5555555820465088,0.46666666865348816,1.0222222805023193,0.5,0.625,0.5625,512,16,1.3684135674388533e-05,20,sum,8,52.0,18.0
+3,tanimoto,1235,387,0.7614056720098644,0.23859432799013564,0.4939271255060729,0.5060728744939271,0.5478036175710594,0.45219638242894056,0.5333333333333333,0.4666666666666667,53,0,,0.6459757089614868,0.6589147448539734,0.6373626589775085,0.6589147448539734,1.296277403831482,0.7631579041481018,0.5471698045730591,0.7243935465812683,0.6714983582496643,0.6666666865348816,0.5454545617103577,0.6666666865348816,1.2121212482452393,1.0,0.375,0.6607142686843872,512,32,1.5442659045295874e-05,50,concat,9,62.0,8.0
+3,tanimoto,1235,387,0.7614056720098644,0.23859432799013564,0.4939271255060729,0.5060728744939271,0.5478036175710594,0.45219638242894056,0.5333333333333333,0.4666666666666667,53,0,disabled e3,0.901509702205658,0.6795865893363953,0.6719576716423035,0.6795865893363953,1.3515442609786987,0.7650602459907532,0.599056601524353,0.75334233045578,0.9910749793052673,0.6000000238418579,0.5714285969734192,0.6000000238418579,1.1714286804199219,0.6666666865348816,0.5,0.6071428060531616,512,32,1.5442659045295874e-05,50,concat,9,62.0,8.0
+3,tanimoto,1235,387,0.7614056720098644,0.23859432799013564,0.4939271255060729,0.5060728744939271,0.5478036175710594,0.45219638242894056,0.5333333333333333,0.4666666666666667,53,0,disabled poi e3 smiles,0.6694636940956116,0.6098191142082214,0.6077921986579895,0.6098191142082214,1.217611312866211,0.676300585269928,0.551886796951294,0.6501482725143433,0.7473286986351013,0.5333333611488342,0.5882353186607361,0.5333333611488342,1.1215686798095703,0.5555555820465088,0.625,0.4553571343421936,512,32,1.5442659045295874e-05,50,concat,9,62.0,8.0
+4,tanimoto,1234,388,0.7607891491985204,0.23921085080147966,0.5072933549432739,0.49270664505672607,0.5051546391752577,0.4948453608247423,0.5333333333333333,0.4666666666666667,55,0,,0.5502214431762695,0.7345361113548279,0.7481662631034851,0.7345361113548279,1.482702374458313,0.7183098793029785,0.7806122303009033,0.8147056102752686,0.7722064256668091,0.5333333611488342,0.5333333611488342,0.5333333611488342,1.0666667222976685,0.5714285969734192,0.5,0.6607142686843872,256,8,2.2162874303675054e-05,50,concat,11,50.0,20.0
+4,tanimoto,1234,388,0.7607891491985204,0.23921085080147966,0.5072933549432739,0.49270664505672607,0.5051546391752577,0.4948453608247423,0.5333333333333333,0.4666666666666667,55,0,disabled e3,0.619502604007721,0.7551546096801758,0.7532467246055603,0.7551546096801758,1.5084013938903809,0.7671957612037659,0.7397959232330322,0.8189838528633118,0.8697063326835632,0.6000000238418579,0.625,0.6000000238418579,1.225000023841858,0.625,0.625,0.6607142686843872,256,8,2.2162874303675054e-05,50,concat,11,50.0,20.0
+4,tanimoto,1234,388,0.7607891491985204,0.23921085080147966,0.5072933549432739,0.49270664505672607,0.5051546391752577,0.4948453608247423,0.5333333333333333,0.4666666666666667,55,0,disabled poi e3 smiles,0.62162846326828,0.6546391844749451,0.6081871390342712,0.6546391844749451,1.2628263235092163,0.7123287916183472,0.5306122303009033,0.7332854866981506,0.655368983745575,0.6000000238418579,0.625,0.6000000238418579,1.225000023841858,0.625,0.625,0.6339285373687744,256,8,2.2162874303675054e-05,50,concat,11,50.0,20.0