Add experimental error and rerun analysis

physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Empirical/molecular_error_statistics_for_Empirical_methods.csv

@@ -1,23 +1,23 @@
 ,Molecule ID,MAE,MAE_lower_CI,MAE_upper_CI,RMSE,RMSE_lower_CI,RMSE_upper_CI
-1,SM26,0.7475,0.33187500000000003,1.2375000000000003,1.1985355647622644,0.6128519397048524,1.656809811052554
-13,SM38,0.819375,0.40249999999999997,1.3006250000000001,1.2241451098623888,0.6804594036384537,1.6930279826393893
-19,SM44,0.88,0.5456249999999999,1.25,1.1320666941483615,0.6916782127550354,1.4886927990690355
-10,SM35,0.9368750000000001,0.581875,1.3375000000000001,1.2251658051055783,0.7467847748849732,1.645714130704358
-4,SM29,0.9381250000000001,0.4837500000000001,1.44875,1.3665718971206748,0.7796513643930856,1.8297182160103234
-3,SM28,0.968125,0.505,1.5318749999999999,1.4248662217906634,0.7571740222696498,2.01022542268274
-2,SM27,1.013125,0.48,1.61875,1.5572832915047923,0.8083316151184489,2.164080347399329
-12,SM37,1.145625,0.5900000000000001,1.82625,1.7038650914905205,0.8843217740166754,2.448624613941467
-14,SM39,1.156875,0.485,1.944375,1.895987539516017,0.9686169263439495,2.647050245084139
-6,SM31,1.161875,0.538125,1.8962500000000002,1.8322680617202276,0.9295160030897799,2.5624317064070214
-21,SM46,1.185625,0.7250000000000001,1.7087500000000002,1.5475484645076547,0.9231027840928657,2.066689684011608
-7,SM32,1.264375,0.566875,2.05125,1.9700174491613012,1.056444508717803,2.673192146105476
-20,SM45,1.3243749999999999,0.55625,2.2043749999999998,2.1492804028325385,1.0205451974312554,3.005416984380038
-16,SM41,1.356875,1.084375,1.65375,1.4753622436540796,1.1592427485216372,1.78316957970912
-15,SM40,1.36375,0.8406250000000002,2.0175,1.810414317221337,1.01956179312487,2.5245804106821392
-0,SM25,1.3756249999999999,0.5231250000000001,2.35875,2.3656196334153132,1.0914669028422253,3.279190067684397
-5,SM30,1.404375,0.493125,2.440625,2.4468640644710935,1.1638647902570127,3.377823818673792
-18,SM43,1.495625,1.1343750000000001,1.8887500000000002,1.6873925891741968,1.2632893571941466,2.1049361629275127
-9,SM34,1.524375,0.663125,2.499375,2.424673947152483,1.22111373344173,3.3217747515447225
-8,SM33,1.7381250000000001,0.7918750000000001,2.831875,2.7296943510217404,1.366517014164112,3.7539495867685813
-11,SM36,1.783125,1.4224999999999999,2.1656249999999995,1.9381418291755637,1.5637495003996005,2.3098579501778893
-17,SM42,1.930625,1.3131249999999999,2.63875,2.3499667550839947,1.5432048632634618,3.0595690055953964
+1,SM26,0.7188235294117648,0.31882352941176473,1.1876470588235295,1.1644589756115726,0.5785987129161586,1.614691738928736
+13,SM38,0.8458823529411764,0.4558823529411765,1.2858823529411765,1.226889898698906,0.7267494106515346,1.6619938415685438
+19,SM44,0.8629411764705882,0.5588235294117647,1.2094117647058822,1.1075489631986266,0.7026295149608487,1.4477832954514414
+4,SM29,0.9329411764705884,0.501764705882353,1.4076470588235297,1.3417021673539749,0.7791397971669859,1.7875780525945286
+10,SM35,0.9588235294117647,0.6064705882352941,1.3411764705882354,1.2303179885465287,0.7711908286005786,1.6334175648548874
+3,SM28,0.974705882352941,0.5323529411764705,1.4929411764705882,1.4069219636371826,0.7748813950990102,1.962137190142722
+2,SM27,0.9964705882352942,0.49352941176470594,1.5641176470588238,1.5211257441157733,0.7968799451980352,2.1177318610471247
+14,SM39,1.0935294117647059,0.44588235294117645,1.872941176470588,1.8394804253631287,0.8483998779709817,2.5733567000869417
+6,SM31,1.156470588235294,0.5394117647058824,1.8611764705882354,1.7964049065384158,0.8795587128849128,2.5300244128094427
+21,SM46,1.1758823529411764,0.7488235294117647,1.6605882352941177,1.52158779298623,0.938521991970228,2.0135584538470255
+12,SM37,1.1811764705882353,0.6435294117647059,1.8200000000000003,1.7066134336060717,0.948131288997716,2.4145466021838646
+20,SM45,1.2511764705882353,0.5370588235294117,2.100588235294117,2.0851985375921567,1.014903646542225,2.921284971096271
+7,SM32,1.2547058823529411,0.6100000000000001,1.9805882352941173,1.9297287221722306,1.054943544628309,2.5903281645382306
+0,SM25,1.3094117647058825,0.5011764705882353,2.260588235294118,2.295788983949424,1.0579641937675006,3.2036091778969986
+16,SM41,1.3141176470588236,1.043529411764706,1.605294117647059,1.4394443372357264,1.1229058941241796,1.735655495770978
+5,SM30,1.324705882352941,0.4570588235294118,2.3588235294117643,2.3738377961337083,1.1184705944226854,3.3084899701152097
+15,SM40,1.3976470588235295,0.8894117647058825,1.9911764705882353,1.8182926704175315,1.0853814726521136,2.4726099571100977
+18,SM43,1.4358823529411764,1.0752941176470587,1.828823529411765,1.641145582673704,1.2196744985252996,2.0541450203687863
+9,SM34,1.5147058823529411,0.7147058823529412,2.443529411764706,2.3752931707599427,1.2200554471488776,3.26752289698985
+8,SM33,1.661764705882353,0.7688235294117647,2.7658823529411762,2.6503418203518354,1.3301835344395592,3.688123227493419
+11,SM36,1.7288235294117646,1.362941176470588,2.0958823529411768,1.8918074146481314,1.5109093483142957,2.2526676995744137
+17,SM42,1.9052941176470588,1.329411764705882,2.5617647058823527,2.3086474267796873,1.5481620982161206,2.9912450683325043

physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_MM/molecular_error_statistics_for_Physical_MM_methods.csv

@@ -1,23 +1,23 @@
 ,Molecule ID,MAE,MAE_lower_CI,MAE_upper_CI,RMSE,RMSE_lower_CI,RMSE_upper_CI
-3,SM28,0.727,0.40599999999999997,1.106,0.9284772479711066,0.5083010918737044,1.3235067056875836
-2,SM27,0.749,0.32399999999999995,1.3250000000000002,1.134076716981704,0.40229342525077383,1.7842113103553627
-4,SM29,0.7929999999999999,0.37600000000000006,1.4419999999999997,1.2078037920125932,0.4487983957190578,1.9497820391007812
-1,SM26,0.8069999999999998,0.492,1.125,0.954122633627355,0.6351535247481509,1.2176575873372613
-15,SM40,0.9309999999999998,0.6269999999999999,1.234,1.0522119558339946,0.7455937231495448,1.3058790143041583
-6,SM31,0.9780000000000001,0.5980000000000001,1.3920000000000001,1.1716569463797841,0.7393375413165492,1.540830944652917
-12,SM37,1.0219999999999998,0.489,1.6439999999999997,1.3859870129261673,0.5856876300554759,1.9944999373276497
-5,SM30,1.0699999999999998,0.604,1.666,1.3828810505607487,0.7067814372208711,2.0322795083354057
-0,SM25,1.07,0.7090000000000002,1.4309999999999998,1.2163305471786854,0.8626760689853405,1.5372930755064238
-7,SM32,1.097,0.649,1.605,1.3332104110004541,0.7864286363046554,1.7923392536012817
-14,SM39,1.116,0.701,1.514,1.296240718385285,0.8890837980752996,1.6150634662452124
-10,SM35,1.16,0.6680000000000001,1.864,1.5276779765382493,0.7701753047196462,2.321180734023096
-19,SM44,1.307,0.808,1.996,1.6417216572854245,0.8991885230584297,2.4290533135359547
-9,SM34,1.434,0.8550000000000001,2.0509999999999997,1.7410916116046278,1.0913294644606641,2.2800921034028425
-20,SM45,1.545,1.114,2.09,1.7332830120900626,1.135394204670783,2.308402044705385
-13,SM38,1.5550000000000002,0.9359999999999999,2.246,1.8788214390941997,1.1477978916168126,2.5327277785028537
-11,SM36,1.614,0.9170000000000001,2.289,1.9535762078813308,1.309835867580362,2.4490753357134607
-8,SM33,1.6260000000000001,1.283,1.9739999999999998,1.720941602727995,1.362915991541665,2.045407049953627
-21,SM46,1.6949999999999998,1.2369999999999997,2.1990000000000003,1.864534794526506,1.3342188725992448,2.3690926533168772
-16,SM41,2.021,1.797,2.268,2.056110405595964,1.8165021332219788,2.304326365773737
-17,SM42,2.4,1.8389999999999997,3.039,2.5871915275062265,1.9335588948878697,3.216075247875895
-18,SM43,2.906,2.475,3.3630000000000004,2.9908293164271345,2.5319281190428766,3.4357430055229687
+3,SM28,0.727,0.398,1.105,0.9284772479711066,0.5074938423271755,1.3254584112675885
+2,SM27,0.749,0.325,1.3460000000000003,1.134076716981704,0.4028647415696738,1.7941878385497991
+4,SM29,0.7929999999999999,0.381,1.435,1.2078037920125932,0.44989998888641897,1.9466869291182902
+1,SM26,0.8069999999999998,0.495,1.126,0.954122633627355,0.6392026282799532,1.2161455504996104
+15,SM40,0.9309999999999998,0.626,1.23,1.0522119558339946,0.7454528824815154,1.3057871189439725
+6,SM31,0.9780000000000001,0.5810000000000001,1.3860000000000001,1.1716569463797841,0.7269456650947167,1.5387657391558989
+12,SM37,1.0219999999999998,0.5,1.636,1.3859870129261673,0.5952478475391575,1.9904220657940865
+5,SM30,1.0699999999999998,0.5999999999999999,1.6760000000000002,1.3828810505607487,0.7088723439378913,2.036013261253472
+0,SM25,1.07,0.7100000000000002,1.4260000000000002,1.2163305471786854,0.8607090100608917,1.5324131296748928
+7,SM32,1.097,0.6520000000000001,1.5819999999999999,1.3332104110004541,0.7983921342297907,1.7703558964230892
+14,SM39,1.116,0.708,1.5190000000000001,1.296240718385285,0.889449267805646,1.6159207901379324
+10,SM35,1.16,0.6779999999999998,1.8490000000000002,1.5276779765382493,0.7751580484004537,2.319094650936007
+19,SM44,1.307,0.8150000000000001,1.989,1.6417216572854245,0.9084602357836034,2.4243081487302724
+9,SM34,1.434,0.852,2.0589999999999997,1.7410916116046278,1.066339533169431,2.274440590562875
+20,SM45,1.545,1.112,2.0870000000000006,1.7332830120900626,1.1330666352867338,2.3078604810516605
+13,SM38,1.5550000000000002,0.9299999999999999,2.2479999999999998,1.8788214390941997,1.1509517800498854,2.552118727645718
+11,SM36,1.614,0.9380000000000001,2.2670000000000003,1.9535762078813308,1.3229928193304752,2.4365344241360516
+8,SM33,1.6260000000000001,1.28,1.9760000000000002,1.720941602727995,1.3573393090896617,2.0496975386627168
+21,SM46,1.6949999999999998,1.239,2.2150000000000003,1.864534794526506,1.3470857433734498,2.383740757716745
+16,SM41,2.021,1.799,2.263,2.056110405595964,1.8192031222488598,2.2973180014965275
+17,SM42,2.4,1.834,3.0130000000000003,2.5871915275062265,1.9288027374513963,3.196172711228228
+18,SM43,2.906,2.478,3.3560000000000008,2.9908293164271345,2.5370750875762424,3.4289050730517463

physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_QM/molecular_error_statistics_for_Physical_QM_methods.csv

@@ -1,23 +1,23 @@
 ,Molecule ID,MAE,MAE_lower_CI,MAE_upper_CI,RMSE,RMSE_lower_CI,RMSE_upper_CI
-10,SM35,0.618,0.265,1.028,0.8762533880105686,0.3590403877003255,1.2232415951070337
-3,SM28,0.852,0.45,1.2899999999999998,1.0893208893618078,0.6284186502642962,1.4592498072639926
-2,SM27,0.8919999999999998,0.5169999999999998,1.2890000000000001,1.095116432166005,0.6799999999999999,1.4453995987269403
-1,SM26,0.937,0.5870000000000001,1.26,1.0807081012003195,0.8007496487667042,1.306441732340176
-16,SM41,0.9719999999999999,0.42400000000000004,1.5450000000000002,1.3299398482638227,0.7372787803809357,1.8147506715799833
-7,SM32,1.0209999999999997,0.44200000000000006,1.775,1.5046095839120526,0.6359952830013758,2.3172052131824663
-4,SM29,1.139,0.659,1.6400000000000001,1.388254299471102,0.8260024213039572,1.8064384849753397
-5,SM30,1.267,0.6459999999999999,2.088,1.744204689822843,0.8068581040059024,2.6507791307462796
-18,SM43,1.2879999999999998,0.6980000000000001,1.9529999999999998,1.6453996475020891,0.8563994395140623,2.2741701783287893
-6,SM31,1.344,0.9149999999999998,1.8239999999999998,1.5277303426979514,1.0295775832835523,1.9937101093188045
-12,SM37,1.3780000000000001,0.8060000000000003,1.98,1.6735351803891068,1.032535713668055,2.19523802809627
-11,SM36,1.4600000000000002,1.013,1.9330000000000003,1.6407193544296357,1.1216773154521757,2.0965733948517045
-19,SM44,1.489,0.8230000000000001,2.218,1.8625708040232993,1.0394998797498727,2.4881981432353815
-14,SM39,1.5320000000000003,0.892,2.1559999999999997,1.8407172515082268,1.198966221375732,2.324220299369231
-20,SM45,1.536,0.861,2.258,1.9056494955788696,1.1232363954217293,2.52069038162167
-8,SM33,1.543,0.7100000000000001,2.709,2.2665414181082157,0.8805112151472009,3.5550625873534214
-9,SM34,1.562,0.8550000000000001,2.505,2.051774841448252,1.0293930250395134,3.0627112172060884
-17,SM42,1.636,0.8950000000000001,2.4680000000000004,2.082781793659624,1.1478414524663239,2.9025040912977196
-13,SM38,1.6789999999999998,0.9569999999999999,2.511,2.10066418068191,1.1508257904652641,2.8393379510019585
-21,SM46,1.687,1.052,2.418,2.015864578784994,1.1411704517730907,2.6932563932904716
-0,SM25,1.761,1.225,2.4219999999999997,2.0086836485619135,1.311548702870008,2.73408668479988
-15,SM40,2.021,1.3290000000000002,2.758,2.337740361973502,1.534578117920362,3.0067839962325196
+10,SM35,0.618,0.261,1.029,0.8762533880105686,0.35411862419251544,1.2215686636452328
+3,SM28,0.852,0.449,1.2900000000000003,1.0893208893618078,0.6309754353380169,1.4582832372347971
+2,SM27,0.8919999999999998,0.5129999999999999,1.296,1.095116432166005,0.6713344918891029,1.4477396174727002
+1,SM26,0.937,0.5890000000000001,1.2600000000000002,1.0807081012003195,0.8004935977258032,1.3051551631894196
+16,SM41,0.9719999999999999,0.42400000000000004,1.5510000000000002,1.3299398482638227,0.7435657334762005,1.8227451824103114
+7,SM32,1.0209999999999997,0.442,1.7840000000000003,1.5046095839120526,0.6334350795464364,2.3233790048117418
+4,SM29,1.139,0.653,1.6470000000000002,1.388254299471102,0.8215473206091053,1.8081012139811201
+5,SM30,1.267,0.6339999999999999,2.0929999999999995,1.744204689822843,0.7897974423863373,2.656891040295029
+18,SM43,1.2879999999999998,0.704,1.9689999999999999,1.6453996475020891,0.8505468828935886,2.288112759459201
+6,SM31,1.344,0.9199999999999999,1.8119999999999998,1.5277303426979514,1.0390957607458517,1.9943695745773902
+12,SM37,1.3780000000000001,0.8160000000000001,1.9720000000000002,1.6735351803891068,1.0223111072467128,2.1873819968171997
+11,SM36,1.4600000000000002,1.0180000000000002,1.936,1.6407193544296357,1.1328768688608661,2.098075308467263
+19,SM44,1.489,0.8380000000000001,2.205,1.8625708040232993,1.0970004557884194,2.4883066531277853
+14,SM39,1.5320000000000003,0.8809999999999999,2.163,1.8407172515082268,1.1957299026117898,2.321695501137046
+20,SM45,1.536,0.8659999999999999,2.266,1.9056494955788696,1.1352224451621804,2.523751176324639
+8,SM33,1.543,0.71,2.6929999999999996,2.2665414181082157,0.8882454615701675,3.545237650708341
+9,SM34,1.562,0.8540000000000003,2.4709999999999996,2.051774841448252,1.0354177900731667,3.038521021813079
+17,SM42,1.636,0.914,2.4970000000000003,2.082781793659624,1.1730728877610292,2.901179070653861
+13,SM38,1.6789999999999998,0.9629999999999999,2.502,2.10066418068191,1.1700641008081567,2.841423938802515
+21,SM46,1.687,1.052,2.412,2.015864578784994,1.1417836922990272,2.6773008796173805
+0,SM25,1.761,1.239,2.4259999999999997,2.0086836485619135,1.32459427750538,2.7244687555558422
+15,SM40,2.021,1.3070000000000002,2.778,2.337740361973502,1.4886336016629478,3.022141624742295

physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/molecular_error_statistics.csv

@@ -1,23 +1,23 @@
 ,Molecule ID,MAE,MAE_lower_CI,MAE_upper_CI,RMSE,RMSE_lower_CI,RMSE_upper_CI
-1,SM26,0.8166666666666668,0.5841666666666668,1.0619444444444444,1.1026055001172852,0.839022248413791,1.3521988266030507
-3,SM28,0.8688888888888888,0.6041666666666665,1.1591666666666667,1.2130173581244048,0.8455570156214581,1.5587076199353247
-2,SM27,0.9061111111111111,0.6080555555555557,1.2388888888888887,1.3297472608649277,0.9026827300392487,1.705789976651418
-10,SM35,0.9102777777777779,0.6583333333333332,1.1977777777777776,1.2364004655090968,0.8555050490142585,1.6076751675772205
-4,SM29,0.9536111111111113,0.66,1.2655555555555555,1.3306295502505572,0.9457316391732559,1.6595397621696875
-7,SM32,1.150277777777778,0.7719444444444444,1.5580555555555553,1.687441357005728,1.157139672737143,2.1333600258746763
-6,SM31,1.161388888888889,0.8241666666666666,1.5430555555555556,1.5879992653230879,1.114309701614013,2.0294012526960863
-19,SM44,1.1677777777777776,0.8716666666666666,1.4969444444444444,1.5106051031880496,1.113304640348823,1.881169848790906
-12,SM37,1.1758333333333333,0.8255555555555555,1.5441666666666665,1.6130311356091191,1.1729947428128853,2.027358708599278
-14,SM39,1.2497222222222222,0.8675,1.6572222222222222,1.7336626289769044,1.268403414621004,2.1539975755686345
-13,SM38,1.2625000000000002,0.9086111111111111,1.6455555555555557,1.6947967757554625,1.2656498111422625,2.074398841967368
-5,SM30,1.2733333333333332,0.7955555555555557,1.8169444444444443,2.0092867722984025,1.2961749281807777,2.6184298730346014
-0,SM25,1.397777777777778,0.9525,1.8944444444444446,2.0047249742102338,1.3613310479902463,2.565319451625643
-15,SM40,1.426111111111111,1.0783333333333334,1.8130555555555554,1.8117164973214397,1.3432650933866745,2.2460823918794945
-16,SM41,1.4344444444444442,1.1852777777777777,1.6866666666666665,1.622672692401849,1.4002708071417234,1.8388009378094434
-20,SM45,1.4444444444444442,1.0266666666666664,1.9088888888888889,1.9739146103337115,1.4346515256326182,2.4677824053185886
-21,SM46,1.466388888888889,1.1500000000000001,1.8088888888888885,1.7773302388070085,1.4007200529251613,2.1192267982031137
-9,SM34,1.509722222222222,1.0330555555555554,2.0486111111111107,2.150429543654528,1.5006720716621158,2.729903335691984
-11,SM36,1.6463888888888887,1.3613888888888888,1.9349999999999998,1.8647795520591108,1.5892433559541612,2.129453503183909
-8,SM33,1.6527777777777777,1.1463888888888891,2.230555555555555,2.358249115104019,1.5743834772168226,3.024180329720215
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+1,SM26,0.8016216216216216,0.5732432432432433,1.0483783783783782,1.088442974210458,0.8283816851042859,1.3471280763364908
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physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/MethodCategoryComparison/summary_statistics_of_method_categories_top10.csv

@@ -1,4 +1,4 @@
 category,RMSE_mean,RMSE_std,MAE_mean,MAE_std,kendall_tau_mean,kendall_tau_std,R2_mean,R2_std,N
 Physical (MM),1.609003952642426,0.4220900478620595,1.3465000000000003,0.35806374316448497,0.3801091094728714,0.15327789233747147,0.30729231138110485,0.1861881834500111,10
-Empirical,0.7030973978060369,0.09474556101228618,0.5238636363636363,0.07136934610112204,0.44939849948823857,0.07109361346595151,0.4213150488096925,0.06703051155639939,10
+Empirical,0.7030973978060369,0.09474556101228618,0.5238636363636363,0.07136934610112204,0.4540833187402599,0.06556539977556328,0.4269590528146643,0.060515418879230155,10
 Physical (QM),1.5916408671378706,0.720370475016167,1.346090909090909,0.651611064117013,0.3423611072223265,0.3037116850284177,0.40805392766963744,0.07866106305161888,10