Molecule Name,true_pEC50,fold,butina_cluster,pred_t1v5_raw,pred_t1v5_honest
OADMET-0006089,5.27,0,2976,4.9583106,4.995553505535055
OADMET-0006088,5.08,1,2975,5.068124294281006,5.079960937500001
OADMET-0006087,5.12,3,2974,5.383272171020508,5.211696428571428
OADMET-0006086,5.23,4,2973,4.835844039916992,4.766201550387598
OADMET-0006085,5.28,0,2972,4.9670606,4.995553505535055
OADMET-0006084,4.5,2,105,4.0412373542785645,3.867274028236712
OADMET-0006083,4.66,3,717,5.008190631866455,4.960309090909091
OADMET-0006082,5.18,1,2971,4.265841484069824,4.4041228070175436
OADMET-0006081,4.31,2,2970,4.121730327606201,4.229080000000001
OADMET-0006080,4.24,0,280,4.7010064,4.738466666666667
OADMET-0006079,5.3,3,2969,4.375824451446533,4.353092105263158
OADMET-0006078,4.19,4,2968,4.978792667388916,4.994210526315791
OADMET-0006077,5.07,0,2967,5.3519683,5.276224489795918
OADMET-0006076,5.12,1,2966,5.036123275756836,5.005
OADMET-0006075,5.03,1,268,4.878828048706055,4.85587962962963
OADMET-0006074,5.14,4,287,5.162042617797852,5.05
OADMET-0006073,5.07,2,2965,5.147331714630127,5.096850649350649
OADMET-0006072,5.44,1,766,4.839783191680908,4.814210526315789
OADMET-0006071,3.96,3,2964,4.483164310455322,4.5541847826086945
OADMET-0006070,4.36,4,2963,5.005756378173828,4.994210526315791
OADMET-0006069,5.19,3,99,5.239617347717285,5.131111111111111
OADMET-0006068,4.76,0,2962,4.7069387,4.738466666666667
OADMET-0006067,4.74,1,2961,4.4431023597717285,4.432556818181819
OADMET-0006066,5.02,4,291,5.142421722412109,5.05
OADMET-0006065,5.2,2,2960,5.238934516906738,5.157313432835821
OADMET-0006064,4.61,3,2959,4.840163230895996,4.801540880503145
OADMET-0006063,5.44,3,641,5.116708755493164,5.072388316151202
OADMET-0006062,4.81,4,2958,4.628185749053955,4.547457142857142
OADMET-0006061,4.69,0,2957,4.6304374,4.5448655913978495
OADMET-0006060,4.87,0,300,4.5618963,4.5448655913978495
OADMET-0006059,4.45,1,2956,5.026062965393066,5.005
OADMET-0006058,5.26,2,2955,5.103776931762695,5.0852192982456135
OADMET-0006057,4.48,1,2954,5.158090114593506,5.0844345238095245
OADMET-0006056,4.58,0,2953,4.4361615,4.37912429378531
OADMET-0006055,4.95,4,746,5.264928817749023,5.127304687499998
OADMET-0006054,4.68,4,2952,4.2091450691223145,4.227500000000001
OADMET-0006053,5.31,2,767,5.260512828826904,5.157313432835821
OADMET-0006052,4.6,4,2951,4.664980411529541,4.708935018050543
OADMET-0006051,5.11,0,2950,5.1320176,5.0725886524822705
OADMET-0006050,5.18,1,2949,4.815981864929199,4.806845425867508
OADMET-0006049,4.85,2,2948,4.841085433959961,4.8418168604651175
OADMET-0006048,4.99,3,2947,4.414855480194092,4.353092105263158
OADMET-0006047,4.93,4,2946,5.094049453735352,5.041535714285713
OADMET-0006046,5.13,0,2945,4.6135883,4.5448655913978495
OADMET-0006045,5.42,4,65,4.937256336212158,4.8479245283018875
OADMET-0006044,4.93,1,2944,5.411561489105225,5.274259259259259
OADMET-0006043,4.72,4,729,5.0230913162231445,4.994210526315791
OADMET-0006042,5.24,2,2943,5.409471035003662,5.263
OADMET-0006041,5.09,3,2942,5.074769973754883,5.072388316151202
OADMET-0006040,5.3,3,2941,3.9701428413391113,3.825308641975308
OADMET-0006039,4.18,0,728,4.2234235,4.275806451612903
OADMET-0006038,4.94,0,2940,5.26572,5.146948529411765
OADMET-0006037,4.74,1,741,4.669147968292236,4.754339622641509
OADMET-0006036,5.2,1,766,5.181319236755371,5.0844345238095245
OADMET-0006035,5.53,1,2939,5.179422855377197,5.0844345238095245
OADMET-0006034,4.93,2,2938,5.104542255401611,5.0852192982456135
OADMET-0006033,5.14,3,2937,4.98959493637085,4.960309090909091
OADMET-0006032,4.76,4,2936,4.341332912445068,4.282016129032258
OADMET-0006031,4.42,0,2935,4.0970006,4.167688172043011
OADMET-0006030,5.06,1,2934,5.045811176300049,5.005
OADMET-0006029,4.74,2,76,4.8539581298828125,4.8418168604651175
OADMET-0006028,5.23,2,2933,5.299764633178711,5.157313432835821
OADMET-0006027,5.23,3,2932,4.995725154876709,4.960309090909091
OADMET-0006026,4.64,2,2931,4.833105564117432,4.8418168604651175
OADMET-0006025,5.22,3,2930,5.134654998779297,5.072388316151202
OADMET-0006024,4.61,4,2929,4.153968811035156,4.091262135922331
OADMET-0006023,4.98,2,2928,5.035335540771484,4.99675
OADMET-0006022,4.97,4,2927,3.9644718170166016,3.776315789473684
OADMET-0006021,4.93,0,108,4.4656444,4.417906976744186
OADMET-0006020,5.07,0,2926,4.378679,4.37912429378531
OADMET-0006019,4.73,1,2925,4.8221282958984375,4.806845425867508
OADMET-0006018,4.63,0,108,3.6109402,3.61976923076923
OADMET-0006017,5.16,2,2924,4.286956787109375,4.3815217391304335
OADMET-0006016,4.26,3,2923,4.451722145080566,4.529047619047619
OADMET-0006015,4.51,3,731,3.7053921222686768,3.5192073170731706
OADMET-0006014,5.39,4,2922,4.697306156158447,4.708935018050543
OADMET-0006013,4.34,3,136,3.2411012649536133,3.1855371900826444
OADMET-0006012,4.93,0,2921,5.2478576,5.146948529411765
OADMET-0006011,5.11,1,2920,5.204940319061279,5.104558823529411
OADMET-0006010,5.28,2,2919,5.283400058746338,5.157313432835821
OADMET-0006009,4.11,3,2918,4.923492431640625,4.850674157303371
OADMET-0006008,4.81,0,59,4.539569,4.5448655913978495
OADMET-0006007,4.99,4,2917,4.267983913421631,4.282016129032258
OADMET-0006006,4.81,0,302,4.80923,4.748504273504275
OADMET-0006005,4.4,1,427,4.651812553405762,4.754339622641509
OADMET-0006004,4.69,0,2916,3.967158,3.75622641509434
OADMET-0006003,4.38,1,2915,5.162229537963867,5.0844345238095245
OADMET-0006002,4.61,2,2914,5.049246311187744,4.99675
OADMET-0006001,5.16,3,2913,4.982805252075195,4.960309090909091
OADMET-0006000,5.22,4,2912,5.192229747772217,5.05
OADMET-0005999,4.98,0,2911,5.2814794,5.146948529411765
OADMET-0005998,4.83,1,765,4.690655708312988,4.806845425867508
OADMET-0005997,5.11,1,2910,5.054110527038574,5.005
OADMET-0005996,4.85,2,2909,4.743340492248535,4.783045685279188
OADMET-0005995,5.1,3,2908,5.08876895904541,5.072388316151202
OADMET-0005994,5.16,1,2907,5.220188140869141,5.104558823529411
OADMET-0005993,5.08,0,334,4.9225845,4.843694029850746
OADMET-0005992,4.56,0,2906,4.5951715,4.5448655913978495
OADMET-0005991,4.65,1,333,5.047224998474121,5.005
OADMET-0005990,4.84,0,188,4.1126223,4.167688172043011
OADMET-0005989,4.7,0,764,5.3795156,5.276224489795918
OADMET-0005988,4.52,0,140,4.957329,4.995553505535055
OADMET-0005987,4.83,3,306,4.417550086975098,4.353092105263158
OADMET-0005986,4.63,0,755,4.9410057,4.961666666666667
OADMET-0005985,4.82,2,763,4.600561618804932,4.660131578947367
OADMET-0005984,5.35,0,2905,3.263697,3.1837383177570096
OADMET-0005983,4.56,1,2904,4.733083248138428,4.806845425867508
OADMET-0005982,4.42,2,2903,4.902278423309326,4.8418168604651175
OADMET-0005981,4.5,0,70,4.384448,4.37912429378531
OADMET-0005980,4.42,3,520,3.3635926246643066,3.1855371900826444
OADMET-0005979,5.2,4,285,5.549530029296875,5.323214285714286
OADMET-0005978,4.26,4,362,4.607898235321045,4.547457142857142
OADMET-0005977,5.36,3,2902,4.923596382141113,4.850674157303371
OADMET-0005976,5.0,4,2901,4.17185640335083,4.091262135922331
OADMET-0005975,4.71,2,105,4.066174030303955,4.151428571428572
OADMET-0005974,4.06,2,763,3.972355604171753,3.7390654205607485
OADMET-0005973,4.68,0,2900,4.319675,4.37912429378531
OADMET-0005972,5.11,2,91,4.690279960632324,4.783045685279188
OADMET-0005971,4.68,1,2899,4.205474853515625,4.279945054945056
OADMET-0005970,4.46,2,174,4.909192085266113,4.8418168604651175
OADMET-0005969,4.57,2,2898,4.75344705581665,4.783045685279188
OADMET-0005968,3.85,0,97,4.2228775,4.275806451612903
OADMET-0005967,5.2,3,136,4.424655914306641,4.385500201258603
OADMET-0005966,4.34,4,762,4.679712772369385,4.708935018050543
OADMET-0005965,5.07,3,2897,4.9046549797058105,4.850674157303371
OADMET-0005964,5.22,4,2896,4.55059814453125,4.547457142857142
OADMET-0005963,5.0,1,170,5.253458023071289,5.2202
OADMET-0005962,4.51,0,2895,4.3753815,4.37912429378531
OADMET-0005961,4.61,1,2894,4.335190296173096,4.4041228070175436
OADMET-0005960,4.42,2,2893,5.1869401931762695,5.096850649350649
OADMET-0005959,4.53,3,2892,4.873690128326416,4.850674157303371
OADMET-0005958,5.09,4,2891,5.047039031982422,4.994210526315791
OADMET-0005957,5.31,0,2890,4.7479362,4.738466666666667
OADMET-0005956,4.45,3,23,3.574293375015259,3.5192073170731706
OADMET-0005955,4.87,1,2889,4.551229476928711,4.640560747663552
OADMET-0005954,4.91,2,102,4.922638416290283,4.8418168604651175
OADMET-0005953,5.52,0,671,4.94319,4.995553505535055
OADMET-0005952,5.03,2,2888,4.958798885345459,4.99675
OADMET-0005951,4.8,3,2887,4.684728145599365,4.746722488038277
OADMET-0005950,4.83,4,2886,4.751809120178223,4.708935018050543
OADMET-0005949,5.28,1,40,5.338313579559326,5.262777777777778
OADMET-0005948,5.04,4,679,5.1869049072265625,5.05
OADMET-0005947,5.18,3,761,4.792290210723877,4.801540880503145
OADMET-0005946,5.06,4,2885,5.165122032165527,5.05
OADMET-0005945,5.26,1,2884,4.940664768218994,4.976176470588236
OADMET-0005944,5.24,1,2883,4.734132766723633,4.806845425867508
OADMET-0005943,5.0,0,2882,5.1731687,5.0725886524822705
OADMET-0005942,4.41,0,169,4.759999,4.738466666666667
OADMET-0005941,5.07,2,525,4.838932514190674,4.8418168604651175
OADMET-0005940,5.22,1,754,5.37582540512085,5.274259259259259
OADMET-0005939,4.44,0,2881,4.945721,4.995553505535055
OADMET-0005938,4.82,2,290,5.285531520843506,5.157313432835821
OADMET-0005937,4.89,2,760,4.944252967834473,4.99675
OADMET-0005936,4.97,1,2880,5.385081768035889,5.274259259259259
OADMET-0005935,4.49,2,2879,5.478143692016602,5.315909090909091
OADMET-0005934,5.25,3,2878,5.320866107940674,5.211696428571428
OADMET-0005933,5.18,4,2877,5.217553615570068,5.053809523809523
OADMET-0005932,4.94,4,756,4.983506202697754,4.994210526315791
OADMET-0005931,5.21,0,2876,4.8188906,4.748504273504275
OADMET-0005930,5.19,1,2875,5.135799407958984,5.0844345238095245
OADMET-0005929,5.38,2,2874,5.1167683601379395,5.096850649350649
OADMET-0005928,4.44,3,2873,4.328907489776611,4.353092105263158
OADMET-0005927,4.63,0,26,5.485922,5.348571428571428
OADMET-0005926,5.25,2,723,4.927786350250244,4.8418168604651175
OADMET-0005925,4.02,4,62,3.992344379425049,3.776315789473684
OADMET-0005924,4.48,3,759,4.899420738220215,4.850674157303371
OADMET-0005923,5.53,4,2872,4.8849568367004395,4.821284403669725
OADMET-0005922,4.26,0,2871,4.182426,4.167688172043011
OADMET-0005921,4.6,1,2870,5.0120625495910645,5.005
OADMET-0005920,5.41,2,2869,5.002933979034424,4.99675
OADMET-0005919,4.54,3,2868,3.574267625808716,3.5192073170731706
OADMET-0005918,4.77,0,401,4.673176,4.627272727272727
OADMET-0005917,4.67,4,2867,4.512969493865967,4.510335505080692
OADMET-0005916,4.64,3,561,5.114009380340576,5.072388316151202
OADMET-0005915,4.67,0,2866,5.5456085,5.4461764705882345
OADMET-0005914,3.92,1,2865,5.338193893432617,5.262777777777778
OADMET-0005913,4.48,2,148,5.204336166381836,5.157313432835821
OADMET-0005912,5.1,2,2864,4.7370285987854,4.783045685279188
OADMET-0005911,5.23,3,2863,5.679564476013184,5.469310344827587
OADMET-0005910,4.57,4,173,4.8230881690979,4.766201550387598
OADMET-0005909,4.77,4,2862,4.667625427246094,4.708935018050543
OADMET-0005908,4.87,3,2861,4.896615982055664,4.850674157303371
OADMET-0005907,4.83,2,2860,5.290283679962158,5.157313432835821
OADMET-0005906,4.89,1,2859,5.273574352264404,5.2202
OADMET-0005905,4.67,3,759,4.748289108276367,4.746722488038277
OADMET-0005904,4.39,1,758,4.915032386779785,4.87969387755102
OADMET-0005903,4.38,1,2858,4.881720066070557,4.85587962962963
OADMET-0005902,4.73,3,751,4.64032506942749,4.580705882352941
OADMET-0005901,4.26,1,101,5.035637378692627,5.005
OADMET-0005900,4.45,2,2857,4.420520782470703,4.419333333333333
OADMET-0005899,4.59,1,702,5.027797698974609,5.005
OADMET-0005898,4.15,3,258,4.904037952423096,4.850674157303371
OADMET-0005897,4.75,2,332,4.91684627532959,4.8418168604651175
OADMET-0005896,4.86,4,209,5.295942783355713,5.127304687499998
OADMET-0005895,5.25,3,2856,5.389602184295654,5.211696428571428
OADMET-0005894,4.71,2,105,4.271712303161621,4.3815217391304335
OADMET-0005893,5.01,4,2855,4.564894199371338,4.547457142857142
OADMET-0005892,5.1,0,2854,5.301912,5.146948529411765
OADMET-0005891,5.11,1,2853,5.213467597961426,5.104558823529411
OADMET-0005890,4.09,0,580,4.61015,4.5448655913978495
OADMET-0005889,4.76,2,2852,4.873147964477539,4.8418168604651175
OADMET-0005888,4.98,3,74,5.195342540740967,5.09720238095238
OADMET-0005887,5.02,4,690,5.003227710723877,4.994210526315791
OADMET-0005886,4.58,2,603,5.180304527282715,5.096850649350649
OADMET-0005885,5.17,3,738,4.649377822875977,4.649056603773585
OADMET-0005884,5.04,0,172,5.555878,5.4461764705882345
OADMET-0005883,4.56,3,2851,4.004492282867432,3.825308641975308
OADMET-0005882,4.07,4,2850,4.901659965515137,4.821284403669725
OADMET-0005881,4.68,0,2849,4.6763835,4.627272727272727
OADMET-0005880,5.19,4,326,4.647718906402588,4.708935018050543
OADMET-0005879,4.22,0,2848,5.2032065,5.074333333333333
OADMET-0005878,4.99,3,718,5.132270336151123,5.072388316151202
OADMET-0005877,4.44,2,684,5.220696926116943,5.157313432835821
OADMET-0005876,4.72,2,2847,5.023643493652344,4.99675
OADMET-0005875,4.95,1,104,4.771111011505127,4.806845425867508
OADMET-0005874,5.65,3,2846,5.423264980316162,5.245645161290323
OADMET-0005873,4.38,0,250,4.2438984,4.275806451612903
OADMET-0005872,5.48,0,735,5.4556546,5.296666666666667
OADMET-0005871,5.37,4,41,5.441768646240234,5.260322580645161
OADMET-0005870,4.88,4,173,5.104276180267334,5.041535714285713
OADMET-0005869,4.47,4,2845,4.762657642364502,4.708935018050543
OADMET-0005868,4.43,2,167,4.704218864440918,4.783045685279188
OADMET-0005867,4.47,0,2844,4.0736866,4.167688172043011
OADMET-0005866,4.48,1,2843,5.2094831466674805,5.104558823529411
OADMET-0005865,5.2,2,2842,5.0683112144470215,5.0852192982456135
OADMET-0005864,4.77,3,2841,4.792388916015625,4.801540880503145
OADMET-0005863,4.69,4,2840,4.240816116333008,4.227500000000001
OADMET-0005862,4.89,0,2839,5.1090016,5.066192052980133
OADMET-0005861,4.63,2,426,4.571521282196045,4.660131578947367
OADMET-0005860,4.36,4,2838,4.4384565353393555,4.442608695652174
OADMET-0005859,4.4,0,2837,4.2571373,4.37912429378531
OADMET-0005858,5.29,4,158,5.434355735778809,5.260322580645161
OADMET-0005857,5.06,0,283,5.445096,5.296666666666667
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