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+1,23 @@ ,Molecule ID,MAE,MAE_lower_CI,MAE_upper_CI,RMSE,RMSE_lower_CI,RMSE_upper_CI -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 +1,SM26,0.7475,0.33875,1.2312500000000002,1.1985355647622644,0.6680194607943694,1.6573208802160189 +13,SM38,0.819375,0.398125,1.2862500000000001,1.2241451098623888,0.6784264882800494,1.6846958182413823 +19,SM44,0.88,0.5474999999999999,1.244375,1.1320666941483615,0.7076899038420712,1.4779736973302333 +10,SM35,0.9368750000000001,0.5793750000000001,1.350625,1.2251658051055783,0.7445846157422271,1.6536852784009415 +4,SM29,0.9381250000000001,0.481875,1.4387500000000002,1.3665718971206748,0.7749758060739703,1.8266567822116995 +3,SM28,0.968125,0.5081249999999999,1.521875,1.4248662217906634,0.7612653939330226,2.004797371307135 +2,SM27,1.013125,0.48250000000000004,1.6350000000000002,1.5572832915047923,0.8092743663307272,2.1792860069297926 +12,SM37,1.145625,0.57625,1.836875,1.7038650914905205,0.8820041099677484,2.446606067596498 +14,SM39,1.156875,0.48437500000000006,1.9568750000000001,1.895987539516017,0.9622889378975528,2.648749705049535 +6,SM31,1.161875,0.52625,1.9137500000000003,1.8322680617202276,0.8848093014881794,2.584477703521545 +21,SM46,1.185625,0.73375,1.7068750000000001,1.5475484645076547,0.9425795722378031,2.0672626828731757 +7,SM32,1.264375,0.575,2.0625,1.9700174491613012,1.0552428630414894,2.67652409852779 +20,SM45,1.3243749999999999,0.5568749999999999,2.1868749999999997,2.1492804028325385,1.029195681102481,2.9970370785160463 +16,SM41,1.356875,1.0875,1.6524999999999999,1.4753622436540796,1.1620940151295849,1.7783050216428002 +15,SM40,1.36375,0.839375,1.9912500000000002,1.810414317221337,1.0191203314623845,2.501061024845255 +0,SM25,1.3756249999999999,0.5225,2.38875,2.3656196334153132,1.1482677170416313,3.3054613898819025 +5,SM30,1.404375,0.50125,2.4368749999999997,2.4468640644710935,1.1793615857742694,3.3843361609036418 +18,SM43,1.495625,1.13375,1.8987500000000002,1.6873925891741968,1.2642809221055265,2.1226501713659744 +9,SM34,1.524375,0.6725000000000001,2.51,2.424673947152483,1.2060576271472272,3.3394498049828507 +8,SM33,1.7381250000000001,0.7975,2.8362499999999997,2.7296943510217404,1.3742588911846267,3.7518120621907487 +11,SM36,1.783125,1.40875,2.16625,1.9381418291755637,1.5579453616863461,2.3107506897110297 +17,SM42,1.930625,1.3256249999999998,2.61625,2.3499667550839947,1.5500282255494575,3.050949647241003 diff --git a/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/MAE_vs_molecule_ID_plot.pdf b/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/MAE_vs_molecule_ID_plot.pdf index 0487d73a..22052dd3 100644 Binary files a/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/MAE_vs_molecule_ID_plot.pdf and b/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/MAE_vs_molecule_ID_plot.pdf differ diff --git a/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_MM/MAE_vs_molecule_ID_plot.pdf b/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_MM/MAE_vs_molecule_ID_plot.pdf index e88fc331..d563a0f6 100644 Binary files a/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_MM/MAE_vs_molecule_ID_plot.pdf and b/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_MM/MAE_vs_molecule_ID_plot.pdf differ diff --git a/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_MM/RMSE_vs_molecule_ID_plot.pdf b/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_MM/RMSE_vs_molecule_ID_plot.pdf index 22094448..2b5b796b 100644 Binary files a/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_MM/RMSE_vs_molecule_ID_plot.pdf and b/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_MM/RMSE_vs_molecule_ID_plot.pdf differ diff --git a/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_MM/molecular_error_statistics_for_Physical_MM_methods.csv b/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_MM/molecular_error_statistics_for_Physical_MM_methods.csv index 4e935eb8..ea2d215a 100644 --- a/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_MM/molecular_error_statistics_for_Physical_MM_methods.csv +++ b/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,SM28,0.727,0.398,1.105,0.9284772479711066,0.5074938423271755,1.3254584112675885 -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 +3,SM28,0.727,0.40599999999999997,1.107,0.9284772479711066,0.5158778925288425,1.3247943236593367 +2,SM27,0.749,0.33199999999999996,1.339,1.134076716981704,0.40842379950242863,1.78826172581085 +4,SM29,0.7929999999999999,0.375,1.426,1.2078037920125932,0.44819638552759433,1.9461371996855719 +1,SM26,0.8069999999999998,0.49399999999999994,1.1249999999999998,0.954122633627355,0.640257760593341,1.216351100628433 +15,SM40,0.9309999999999998,0.6249999999999999,1.233,1.0522119558339946,0.7488190702699817,1.3053620187518864 +6,SM31,0.9780000000000001,0.5840000000000002,1.392,1.1716569463797841,0.7308419801844992,1.5387657391558989 +12,SM37,1.0219999999999998,0.5029999999999999,1.65,1.3859870129261673,0.5973859723830147,2.002058940191322 +5,SM30,1.0699999999999998,0.607,1.666,1.3828810505607487,0.7125517525064408,2.0317357111593033 +0,SM25,1.07,0.7230000000000001,1.445,1.2163305471786854,0.868262633078264,1.5458783910773837 +7,SM32,1.097,0.651,1.576,1.3332104110004541,0.7998562370826398,1.7654234619490021 +14,SM39,1.116,0.715,1.526,1.296240718385285,0.8958794561770015,1.617485703182566 +10,SM35,1.16,0.6759999999999999,1.848,1.5276779765382493,0.7775152731618846,2.318644000272573 +19,SM44,1.307,0.8170000000000002,2.0,1.6417216572854245,0.9065042746727674,2.43043823208902 +9,SM34,1.434,0.8420000000000002,2.066,1.7410916116046278,1.072846680565308,2.2818632737304836 +20,SM45,1.545,1.113,2.092,1.7332830120900626,1.13149900574415,2.3097640572145024 +13,SM38,1.5550000000000002,0.9269999999999999,2.2489999999999997,1.8788214390941997,1.1432891147911801,2.5506842219294805 +11,SM36,1.614,0.932,2.277,1.9535762078813308,1.3125623794700196,2.4480053104517565 +8,SM33,1.6260000000000001,1.2820000000000003,1.989,1.720941602727995,1.3553412854333036,2.0620766232126293 +21,SM46,1.6949999999999998,1.242,2.201,1.864534794526506,1.3372209989377222,2.372614591542419 +16,SM41,2.021,1.7929999999999997,2.2640000000000002,2.056110405595964,1.814893936294901,2.300256507435638 +17,SM42,2.4,1.8259999999999998,3.0180000000000002,2.5871915275062265,1.9277940761398764,3.2033701003786623 +18,SM43,2.906,2.4880000000000004,3.3600000000000003,2.9908293164271345,2.5409171572485394,3.4326039678354974 diff --git a/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_QM/MAE_vs_molecule_ID_plot.pdf b/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_QM/MAE_vs_molecule_ID_plot.pdf index 465d0616..adac4c60 100644 Binary files a/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_QM/MAE_vs_molecule_ID_plot.pdf and b/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_QM/MAE_vs_molecule_ID_plot.pdf differ diff --git a/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_QM/RMSE_vs_molecule_ID_plot.pdf b/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_QM/RMSE_vs_molecule_ID_plot.pdf index 86f1c891..7aa59b53 100644 Binary files a/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_QM/RMSE_vs_molecule_ID_plot.pdf and b/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_QM/RMSE_vs_molecule_ID_plot.pdf differ diff --git a/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_QM/molecular_error_statistics_for_Physical_QM_methods.csv b/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_QM/molecular_error_statistics_for_Physical_QM_methods.csv index 0c162302..8d02ea57 100644 --- a/physical_property/logP/analysis/analysis_outputs_all_submissions/MolecularStatisticsTables/Physical_QM/molecular_error_statistics_for_Physical_QM_methods.csv +++ b/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,SM35,0.618,0.261,1.029,0.8762533880105686,0.35411862419251544,1.2215686636452328 -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 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a/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/MethodCategoryComparison/error_distribution_of_method_categories_ridge_plot.pdf b/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/MethodCategoryComparison/error_distribution_of_method_categories_ridge_plot.pdf index c1a1eb3b..cabf52a1 100644 Binary files a/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/MethodCategoryComparison/error_distribution_of_method_categories_ridge_plot.pdf and b/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/MethodCategoryComparison/error_distribution_of_method_categories_ridge_plot.pdf differ diff --git a/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/MethodCategoryComparison/summary_statistics_of_method_categories_top10.csv b/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/MethodCategoryComparison/summary_statistics_of_method_categories_top10.csv index 1976919a..6ee0b68b 100644 --- a/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/MethodCategoryComparison/summary_statistics_of_method_categories_top10.csv +++ b/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,0.7030973978060369,0.09474556101228618,0.5238636363636363,0.07136934610112204,0.4540833187402599,0.06556539977556328,0.4269590528146643,0.060515418879230155,10 -Physical (QM),1.5916408671378706,0.720370475016167,1.346090909090909,0.651611064117013,0.3423611072223265,0.3037116850284177,0.40805392766963744,0.07866106305161888,10 +Empirical,0.7030973978060369,0.09474556101228618,0.5238636363636363,0.07136934610112204,0.44939849948823857,0.07109361346595151,0.4213150488096925,0.06703051155639939,10 +Physical (QM),1.5359475096676838,0.7629129266414152,1.2903636363636362,0.6951668646425616,0.3423611072223265,0.3037116850284177,0.40810874166822886,0.07872159080962186,10 diff --git a/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/MethodCategoryComparison/summary_statistics_of_method_categories_top5.csv b/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/MethodCategoryComparison/summary_statistics_of_method_categories_top5.csv index 9bceb122..238bb417 100644 --- a/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/MethodCategoryComparison/summary_statistics_of_method_categories_top5.csv +++ b/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/MethodCategoryComparison/summary_statistics_of_method_categories_top5.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),1.2904536085992784,0.13888121338039516,1.0746363636363638,0.17131069835798582,0.4951402637972354,0.0856142191011335,0.4560806841940506,0.11094855941459851,5 Empirical,0.6226187914768685,0.0587408073066453,0.4649090909090908,0.03979337126575491,0.5087117698402317,0.04331673119563076,0.4738449561008256,0.05049486823818166,5 -Physical (QM),0.9644191354273491,0.247800103510235,0.7746363636363637,0.22732144932301065,0.46745375612345186,0.044504489381568424,0.46241292637484277,0.04005063984186423,5 +Physical (QM),0.8530324204869759,0.14481280454884038,0.6631818181818183,0.12910531289680463,0.46745375612345186,0.044504489381568424,0.4625225543720256,0.04013205219129201,5 diff --git a/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/RMSE_vs_method_plot.pdf b/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/RMSE_vs_method_plot.pdf index 7ea125bc..7c286fe4 100644 Binary files a/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/RMSE_vs_method_plot.pdf and b/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/RMSE_vs_method_plot.pdf differ diff --git a/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/RMSE_vs_method_plot_colored_by_method_category.pdf b/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/RMSE_vs_method_plot_colored_by_method_category.pdf index 0c6e36f1..d626d4c4 100644 Binary files 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b/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/statistics.csv @@ -1,38 +1,37 @@ method name,file name,category,type,RMSE,RMSE_lower_bound,RMSE_upper_bound,MAE,MAE_lower_bound,MAE_upper_bound,ME,ME_lower_bound,ME_upper_bound,R2,R2_lower_bound,R2_upper_bound,m,m_lower_bound,m_upper_bound,kendall_tau,kendall_tau_lower_bound,kendall_tau_upper_bound,ES,ES_lower_bound,ES_upper_bound -ClassicalGSG DB2,logp_DB2,Empirical,Standard,0.5456688972761279,0.3816769219212405,0.6923116744252219,0.43727272727272726,0.31,0.5795454545454544,0.046363636363636385,-0.1877272727272727,0.2586363636363636,0.5104904184495763,0.17870264372674216,0.8186371479406984,0.7142164081298177,0.3677542015033509,1.0615025536482678,0.5064935064935064,0.18894009216589863,0.7828054298642534,0.8107479546492796,0.608552403892742,1.0270636931212538 -TFE 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(QM),Standard,0.8247974958078553,0.6110348896451301,1.018202516023391,0.6645454545454546,0.4677272727272726,0.8709090909090911,0.27909090909090906,-0.04954545454545455,0.5840909090909091,0.41292266258774424,0.08460343611753637,0.719333156111236,0.9006797189840562,0.37595312114045004,1.4060188819841357,0.39045645008471963,0.0588235294117647,0.6742754254847161,0.8838130044160197,0.6510237136093692,1.109293021581738 -TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),Standard,0.9664508641039505,0.7099935979224806,1.2004393135242388,0.7809090909090911,0.5440909090909091,1.0231818181818182,0.6490909090909092,0.34090909090909094,0.9504545454545457,0.4172491747681398,0.10107940940707524,0.6925160031659308,0.829487364136994,0.3518469072125773,1.2771399501812444,0.4425173100960156,0.12612612612612614,0.6905899032091436,0.7086673034594462,0.48310422636598976,0.9480598585212566 -REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,Reference,1.0028550153527587,0.7798950978409619,1.2032021669467914,0.85,0.625909090909091,1.0722727272727273,0.4599999999999999,0.08363636363636363,0.8159090909090909,0.3861030248630514,0.10722152666692857,0.700107844559341,0.9819539536967626,0.44160937360049934,1.5285974021105515,0.40259740259740256,0.08755760368663595,0.6803652968036529,0.12864598474465996,-0.0,0.29966637595691964 -REF1 ChemAxon,REF01-logP-DanielleBergazin,Empirical,Reference,1.0028550153527587,0.7816561671453527,1.1996438865536116,0.85,0.6281818181818182,1.0686363636363638,0.4599999999999999,0.08454545454545452,0.8240909090909091,0.3861030248630514,0.10900814900693254,0.6984079577824354,0.9819539536967626,0.4512404094045723,1.509504281297513,0.40259740259740256,0.09589041095890412,0.6799999999999999,0.12864598474465996,0.004069936459155281,0.3085953181887399 -TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),Standard,1.0283570303246738,0.6500244750636842,1.3989801480169242,0.799090909090909,0.5568181818181818,1.0931818181818185,-0.06727272727272728,-0.5095454545454546,0.3418181818181818,0.2657619023433085,0.008800549280388294,0.6763299579045795,0.8533399668139785,0.13421357904763684,1.494171256479033,0.4217431166834576,0.09589041095890412,0.6950672645739912,1.0720821739551756,0.8802137408807122,1.2458989160679432 -TFE MD neat oct (GAFF/TIP4P),logP_AndrewPaluch_MD_1,Physical (MM),Standard,1.1075464283311516,0.7460197413912413,1.4280453901622439,0.827727272727273,0.5349999999999999,1.158181818181818,-0.7431818181818184,-1.1004545454545456,-0.41090909090909095,0.5565975715092631,0.221789312101869,0.8223459109628074,1.247955596640224,0.6339489455142355,1.8474119571843945,0.5751756841776023,0.25796080865480964,0.8202852076871744,1.3016598142226286,1.182524191203954,1.4051801708265848 -NULL0 mean clogP FDA,NULL0-logP-DanielleBergazin-2,Empirical,Reference,1.1972335535801617,0.950705479678596,1.4168226295610766,1.0095454545454545,0.7418181818181818,1.277727272727273,-0.9568181818181819,-1.253181818181818,-0.6522727272727273,9.958221072548673e-32,1.481885322843114e-34,4.783871067813366e-31,3.8947709083745915e-31,-7.277279749224605e-31,8.636532791997063e-31,,,,0.17918795077314953,0.025817794205185717,0.34083641347232035 -NES-1 (GAFF2/OPC3) G,logP-PieroProcacci-NES1-G,Physical (MM),Standard,1.211282190678351,0.9126410227266998,1.5156906616517045,1.0313636363636365,0.7768181818181819,1.3077272727272726,-0.12772727272727272,-0.6413636363636364,0.35318181818181826,0.21591651424784228,0.008026725304707388,0.5850432340629388,0.875938618227895,0.14507753542761898,1.5986094884370383,0.341991341991342,0.02727272727272727,0.634703196347032,1.2317648850312168,1.103852596314908,1.339535141271094 -NES-1 (GAFF2/OPC3) J,logP-PieroProcacci-NES1-J,Physical (MM),Standard,1.2794512317964506,0.9655568341635826,1.5928633451629288,1.0795454545454546,0.8036363636363638,1.3859090909090908,0.009545454545454534,-0.5395454545454546,0.5245454545454545,0.21051439054968546,0.0050135787343484174,0.6194860340714243,0.9170608786755275,0.09352491074360239,1.7495442945679909,0.329718780071541,0.0,0.6454545454545455,1.207428326204023,1.085274859144206,1.3289450004845167 -COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),Standard,1.3323953139842817,0.9862808930522786,1.6359289826773156,1.1231818181818183,0.8345454545454545,1.4268181818181818,-1.1231818181818183,-1.4263636363636363,-0.8340909090909091,0.4860118975108166,0.1726265387595413,0.7940339037193858,0.9680224474431645,0.49096770289028363,1.4310348152617418,0.5292854101148422,0.2511415525114155,0.779816513761468,0.4802525021803232,0.3001508922020572,0.6799700984260144 -NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),Standard,1.4237418688410162,1.0227036360904989,1.8158056063356562,1.1340909090909093,0.7931818181818183,1.5159090909090907,-0.5068181818181818,-1.0777272727272729,0.04136363636363633,0.26549404291726475,0.023110254765781078,0.6437838351094881,1.1095948616324822,0.31042756647345077,1.9061369180046641,0.3593073593073593,0.05829596412556054,0.6396396396396397,1.170868114678074,1.0264961169483784,1.3012029846200703 -MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),Standard,1.430246323349424,1.1538039852434365,1.7076392529400988,1.3004545454545455,1.0636363636363635,1.5631818181818182,-1.3004545454545455,-1.5627272727272727,-1.0631818181818182,0.48344592335912057,0.22133285768957886,0.7877033375663791,0.768295101052194,0.46149923447009866,1.1226203227032445,0.5497835497835497,0.2785388127853881,0.7955555555555556,0.9425363733266888,0.7969323200022151,1.086257734955771 -TFE wet oct (GAFF/TIP4P),logP_AndrewPaluch_MD_2,Physical (MM),Standard,1.4738292734481586,1.1562792993830766,1.7592469980079546,1.3036363636363635,1.0268181818181819,1.5950000000000002,-1.3036363636363635,-1.5949999999999998,-1.0259090909090907,0.42236603337815226,0.09983835867743944,0.751076426844949,0.7986097618290534,0.30956914502522875,1.3071133289159669,0.46854774010166356,0.15137773944255295,0.7522935779816514,1.1539792627047083,1.0300676938411066,1.2681866633442698 -MD (CGenFF/TIP3P),logP_prediction_Iorga_Beckstein_CGenFF,Physical (MM),Standard,1.62608565132792,1.250198166110259,1.9910401575786736,1.4054545454545455,1.0845454545454545,1.7631818181818182,-1.3763636363636365,-1.7504545454545457,-1.0272727272727273,0.5370894831828206,0.25437904473255785,0.8122881371649052,1.264402186814401,0.8040597122553184,1.751460326875946,0.5228869856160021,0.2545454545454546,0.7579987698621904,0.8961474036850923,0.7195758406356856,1.0705040353281563 -EC_RISM_wet,logP-ECRISM-1,Physical (QM),Standard,1.8392673936800341,1.3028517671910058,2.370193701328687,1.487727272727273,1.0613636363636363,1.9677272727272728,-1.487727272727273,-1.9663636363636359,-1.06,0.28937935173394536,0.04724804922206734,0.6707343483939288,0.9586379607712335,0.360750568637185,1.5604055345524317,0.37826444486042077,0.0783410138248848,0.6741590055797417,0.666971219735039,0.4486481996760664,0.8932126195716877 -TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),Standard,1.957869900032825,1.5957600070185993,2.2894709591360343,1.7636363636363634,1.4168181818181815,2.1240909090909095,1.7636363636363634,1.4168181818181815,2.1240909090909095,0.4381695520073071,0.12458646030065637,0.6816326808943717,1.042671047849232,0.46435296990156805,1.604438975576718,0.4078100700884849,0.03669879217087869,0.6986301369863013,0.6838323850658251,0.497127510832399,0.879604634743968 -MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),Standard,2.0613609802528745,1.495596566895328,2.5789241943104884,1.61,1.0945454545454545,2.168181818181818,-0.9263636363636365,-1.7122727272727274,-0.14954545454545462,0.034317205536228836,0.00010191856090752797,0.2738473221685493,0.47200871980871945,-0.49957386116570707,1.478184626317409,0.10822510822510822,-0.15454545454545454,0.3732718894009217,0.7573127344712546,0.5162589808546868,1.012486675803259 -TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),Standard,2.190695198914138,1.7780428464006046,2.571474638836988,1.978181818181818,1.5950000000000002,2.3754545454545455,1.978181818181818,1.5950000000000002,2.3754545454545455,0.39706156621692473,0.08991643585487458,0.6622119786891324,1.060288604284021,0.4452135091297435,1.6140606552913745,0.4458874458874459,0.1,0.7142857142857143,0.220717914642081,0.09758157177069922,0.37880864376981327 -MD (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_OPLS-AA,Physical (MM),Standard,2.1944868938484747,1.6879250306488465,2.638006306422953,1.8181818181818181,1.3036363636363637,2.3309090909090906,-1.35,-2.026363636363637,-0.5945454545454545,0.28090440954089646,0.06245021216807731,0.5799836357533728,1.4732259661668548,0.5799647151298174,2.5416407164744275,0.3593073593073593,0.07623318385650224,0.6126126126126126,0.7270650774533827,0.49142406246106574,0.9506624029237096 -MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),Standard,2.282008684550441,1.7978383484820672,2.702962179804694,1.9545454545454546,1.4649999999999996,2.441363636363636,0.349090909090909,-0.5918181818181818,1.2968181818181816,0.06627753958977424,0.00017840382832150657,0.38229241139356657,0.8337355579165497,-0.5154968891521577,2.2922786015294827,0.18614718614718614,-0.14414414414414414,0.5045045045045046,0.649943934548777,0.45712031230532835,0.8801860542381329 -TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),Standard,2.388783448459982,1.9673147365704535,2.789325431647652,2.1877272727272725,1.7854545454545454,2.604545454545455,2.1877272727272725,1.7854545454545454,2.604545454545455,0.40334916194023773,0.09766936252840974,0.6659682924433826,1.0932795313900743,0.45441874530359394,1.6773756968829454,0.4217431166834576,0.09700001869615053,0.6790771128262363,0.5067347758074119,0.3429405983083462,0.6685216717194791 -TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),Standard,2.717697053154982,1.9521840915427846,3.4216184368325946,2.170454545454545,1.511818181818182,2.8854545454545453,2.082272727272727,1.3731818181818183,2.838181818181818,0.5183518670715391,0.18898182751181244,0.7783788538231388,-1.1559268247823542,-1.6515621752159304,-0.6002906417647922,-0.5119317901110768,-0.7790453013587308,-0.19599157740244455,0.01673657543917937,-0.0,0.09335935877735786 -Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,Standard,2.7271863622688963,2.279285175025475,3.1443708721806627,2.5418181818181815,2.1363636363636362,2.961363636363636,2.5418181818181815,2.1363636363636362,2.961363636363636,0.3267624372599211,0.04701266666870587,0.6404956961741309,-0.30275362590600274,-0.4910709026391212,-0.10421181163208891,-0.3470724000753064,-0.6018099547511312,-0.028171808490950554,-0.0,-0.0,-0.0 -Ensemble Martel,logp_ensemble_logp_model1,Empirical,Standard,3.291999254390725,2.887485537153862,3.6856879214802563,3.1577272727272727,2.782272727272727,3.5568181818181817,3.1577272727272727,2.782272727272727,3.5568181818181817,0.3855146903358418,0.05202652647663022,0.727362456176437,-0.2530731381137748,-0.3962500582761214,-0.08564096675572548,-0.4598709300997809,-0.7152638146977821,-0.13122171945701355,-0.0,-0.0,-0.0 -QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,Standard,3.639117650300313,3.002619311080365,4.233347590049961,3.360454545454545,2.7886363636363636,3.960909090909091,3.360454545454545,2.7886363636363636,3.960909090909091,0.38747428998980754,0.1032468148571133,0.7133175877405744,-0.7179966143714864,-1.1156804708442887,-0.32333595566593115,-0.36796536796536794,-0.6486486486486487,-0.04225352112676057,-0.0,-0.0,-0.0 -TFE-NHLBI-NN-IN,logp-nhlbi-2,Empirical,Standard,3.971307890813348,3.571040719199631,4.3521666495499165,3.852272727272727,3.4549999999999996,4.251818181818181,3.852272727272727,3.4549999999999996,4.251818181818181,0.00032732983615740775,2.6571479684359725e-05,0.1536260458437022,0.016495663036205657,-0.29408556960116483,0.3420702523365001,0.017353620003765318,-0.22522522522522523,0.26126126126126126,0.006714010825477249,-0.0,0.02274457687888479 +ClassicalGSG DB2,logp_DB2,Empirical,Standard,0.5456688972761279,0.38189122677918264,0.6933875998576579,0.43727272727272726,0.30636363636363634,0.58,0.046363636363636385,-0.19499999999999995,0.25727272727272726,0.5104904184495763,0.1809798554657861,0.8205486188130995,0.7142164081298177,0.3715166260124639,1.0602801277140812,0.5064935064935064,0.17757009345794392,0.7909090909090909,0.8107479546492796,0.6079986710411562,1.0393565624264576 +TFE MLR,logP-MLRUCR-1,Empirical,Standard,0.5780099086914121,0.3367086682470876,0.8317888718134713,0.41227272727272735,0.2640909090909091,0.6018181818181818,-0.03954545454545457,-0.2972727272727273,0.18636363636363634,0.42942093274977083,0.06493196432039898,0.7981570135186122,0.6046925625090515,0.21470408409519748,0.9514612200803606,0.5608748665171756,0.23318620108360696,0.8272727272727273,1.3753893434112716,1.2605036200285176,1.4476653238645019 +ClassicalGSG DB4,logp_DB4,Empirical,Standard,0.6455828937690904,0.49434069959161486,0.7854558606891345,0.5495454545454546,0.4090909090909091,0.6954545454545453,0.2531818181818181,0.0013636363636363143,0.5004545454545455,0.5079389906123846,0.19043924391077977,0.7660122875923877,0.8177421935250155,0.38456874942605357,1.2266157589188929,0.45454545454545453,0.13901345291479822,0.7129629629629629,0.566191840746432,0.4552376206099367,0.846408350291402 +Chemprop,LogP_chemprop_submission,Empirical,Standard,0.6560591713890115,0.39125671646863547,0.8853119635062392,0.47590909090909084,0.3027272727272728,0.6859090909090907,-0.16590909090909092,-0.45409090909090905,0.07863636363636364,0.4088514795046902,0.1089380595324087,0.7589586581415649,0.6852287094595322,0.31675769593163483,1.0812240936930306,0.5411255411255411,0.2511415525114155,0.8198198198198198,1.0298323573791826,0.8022343120561487,1.2161357752952089 +TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),Standard,0.6700949729159835,0.4550274716981382,0.8559232123587637,0.5054545454545455,0.33181818181818185,0.6954545454545454,0.1536363636363636,-0.1268181818181819,0.41590909090909084,0.45228214051641097,0.09809604367373519,0.743273114039036,0.8041665652627173,0.3228174661674088,1.2470677228758853,0.4978354978354978,0.17488789237668162,0.755656108597285,0.990794191342387,0.7597768456608112,1.2255215471295875 +GROVER,logP-dddc-2,Empirical,Standard,0.6877730862587007,0.40544027696051393,0.9492006206181167,0.48772727272727273,0.3013636363636364,0.7040909090909092,-0.2095454545454546,-0.49454545454545457,0.04636363636363636,0.3296629848133339,0.035817628447117784,0.7001881190144431,0.558102867091938,0.1805607347103101,0.9327130532670483,0.36956871049581336,0.041002384282038465,0.6621004566210045,0.8655259769924001,0.6273101042402094,1.0868945277350943 +ClassicalGSG DB1,logp_DB1,Empirical,Standard,0.7620158671695635,0.5537762922139063,0.9536723279465065,0.6231818181818182,0.4481818181818182,0.8118181818181818,0.10318181818181814,-0.22954545454545452,0.4099999999999999,0.28251561529877717,0.05952971389367358,0.6075974311202824,0.611555581798676,0.26108282467218297,0.9917275856949611,0.355749210077189,0.03619946560933338,0.6272727272727273,0.6274070074892368,0.4208231238838822,0.8441934188850592 +ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,Standard,0.7688982672984414,0.44908492818983886,1.035817639267734,0.5113636363636362,0.2927272727272726,0.7668181818181818,-0.24954545454545454,-0.5695454545454545,0.033181818181818146,0.30862761341030176,0.048601960006012475,0.69144827221739,0.6277592014608552,0.23237505005068465,1.0497535111818628,0.41991341991341985,0.0588235294117647,0.7327188940092167,0.989935905422429,0.7221506983955592,1.2152221160900927 +ClassicalGSG DB3,logp_DB3,Empirical,Standard,0.7749956011605368,0.572986593528711,0.9564921707610954,0.6163636363636363,0.42909090909090913,0.8177272727272726,-0.14727272727272725,-0.4704545454545453,0.15636363636363645,0.5125229591877064,0.18088190550719893,0.7741175443290655,1.0809518698954745,0.5503598703328357,1.5747602866087582,0.4805194805194805,0.14414414414414414,0.7466063348416289,0.5989728255603085,0.42620817586555376,0.8955106109057689 +COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),Standard,0.7754617392824156,0.49196729381313364,1.0147727018222534,0.5659090909090909,0.35681818181818176,0.8022727272727272,-0.29954545454545456,-0.6150000000000001,-0.011363636363636383,0.4865600374967308,0.17395556893629782,0.7989138352489232,0.9670441819334469,0.49200003876419734,1.4387842794993464,0.5292854101148422,0.24656101427807361,0.7808219178082192,0.9679527112144749,0.7198942370253472,1.1853343854257514 +TFE_Attentive_FP,logP-dddc-1,Empirical,Standard,0.7907821214698544,0.4669387734830105,1.0606580290298353,0.5681818181818182,0.35545454545454547,0.8127272727272726,-0.18272727272727265,-0.5186363636363637,0.11863636363636369,0.19014775190845443,0.004836375554669369,0.6263824793022057,0.441854842474118,0.038400492228588406,0.8733403640518022,0.3383955900734237,-0.02242152466367713,0.6819382662021297,0.9264089040242537,0.6961806276561874,1.1196893558702607 +ffsampled_deeplearning_cl2,logP-ChrisLoschen-2,Empirical,Standard,0.8211881635776298,0.4753276381995515,1.1038877577988542,0.5568181818181819,0.3222727272727273,0.826818181818182,-0.36772727272727274,-0.6863636363636364,-0.07636363636363637,0.3551707175907624,0.07597689238957175,0.7326069703344766,0.7303063223799777,0.3125674843976073,1.1605045808977092,0.40259740259740256,0.07692307692307691,0.7040358744394619,0.9432700693550398,0.6813129005911099,1.1463100627102456 +TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),Standard,0.8247974958078553,0.6068098399154234,1.0170746821600216,0.6645454545454546,0.4650000000000001,0.8795454545454546,0.27909090909090906,-0.06272727272727269,0.5990909090909091,0.41292266258774424,0.08269840168053322,0.7180598389385691,0.9006797189840562,0.36590887050549464,1.4074772893077365,0.39045645008471963,0.060324988358884654,0.6712328767123287,0.8838130044160197,0.6623198637817186,1.1070642468541054 +TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),Standard,0.9664508641039505,0.711771158321396,1.2026580410226193,0.7809090909090911,0.5495454545454546,1.0236363636363637,0.6490909090909092,0.3518181818181818,0.9427272727272729,0.4172491747681398,0.0993449793061637,0.6922345398642263,0.829487364136994,0.34428636575145055,1.2882100281323032,0.4425173100960156,0.12328767123287672,0.6894977168949771,0.7086673034594462,0.47820369062945595,0.9393524094300706 +REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,Reference,1.0028550153527587,0.7849464370840274,1.2051310754813807,0.85,0.6368181818181817,1.0727272727272725,0.4599999999999999,0.08545454545454544,0.8309090909090912,0.3861030248630514,0.10887893800929482,0.701867341984775,0.9819539536967626,0.45290473197449954,1.5314382326094447,0.40259740259740256,0.08256880733944955,0.6818181818181818,0.12864598474465996,0.002727134294059831,0.31539238894195504 +TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),Standard,1.0283570303246738,0.6531879863060446,1.4099597028413131,0.799090909090909,0.5604545454545455,1.095,-0.06727272727272728,-0.5195454545454546,0.3354545454545455,0.2657619023433085,0.00830560258897662,0.6840307322976782,0.8533399668139785,0.13414525255968948,1.4956931454870923,0.4217431166834576,0.0945755984821918,0.7020803942666781,1.0720821739551756,0.8670348990129713,1.2309342857538383 +TFE MD neat oct (GAFF/TIP4P),logP_AndrewPaluch_MD_1,Physical (MM),Standard,1.1075464283311516,0.7484772420175392,1.4210831336439371,0.827727272727273,0.5368181818181817,1.1409090909090909,-0.7431818181818184,-1.0890909090909089,-0.40954545454545443,0.5565975715092631,0.2348692811694252,0.8225918676682851,1.247955596640224,0.6592039614888502,1.8455688139871913,0.5751756841776023,0.2663813165958708,0.8144879762100011,1.3016598142226286,1.1829256475213537,1.3988537729972177 +NULL0 mean clogP FDA,NULL0-logP-DanielleBergazin-2,Empirical,Reference,1.1972335535801617,0.9401329693187025,1.4149188862070696,1.0095454545454545,0.7327272727272728,1.278636363636364,-0.9568181818181819,-1.252727272727273,-0.6431818181818184,9.958221072548673e-32,1.6106038996574298e-34,4.957185160215093e-31,3.8947709083745915e-31,-6.977114041230645e-31,8.845390213429285e-31,,,,0.17918795077314953,0.023325996373049825,0.34706590805266 +NES-1 (GAFF2/OPC3) G,logP-PieroProcacci-NES1-G,Physical (MM),Standard,1.211282190678351,0.9192833176892846,1.5146121615780062,1.0313636363636365,0.7836363636363636,1.311818181818182,-0.12772727272727272,-0.6404545454545455,0.3663636363636364,0.21591651424784228,0.007355032595513823,0.5925848950300577,0.875938618227895,0.13050487354865153,1.5992276682204862,0.341991341991342,0.01869158878504673,0.6363636363636364,1.2317648850312168,1.1198554757257362,1.3355205780970973 +NES-1 (GAFF2/OPC3) J,logP-PieroProcacci-NES1-J,Physical (MM),Standard,1.2794512317964506,0.9637851514636538,1.5862033000504405,1.0795454545454546,0.8045454545454546,1.3768181818181817,0.009545454545454534,-0.544090909090909,0.5354545454545454,0.21051439054968546,0.006203019541957088,0.6107329810040046,0.9170608786755275,0.10091497194324302,1.732122423340375,0.329718780071541,-0.004524886877828054,0.6351415788572431,1.207428326204023,1.080651189833465,1.3202929246784891 +NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),Standard,1.4237418688410162,1.021344924374452,1.805043439416852,1.1340909090909093,0.7890909090909092,1.502727272727273,-0.5068181818181818,-1.0672727272727274,0.02954545454545452,0.26549404291726475,0.022431652438661465,0.6521464663231854,1.1095948616324822,0.302346154761388,1.9169736907491508,0.3593073593073593,0.05555555555555555,0.6431924882629109,1.170868114678074,1.0232290931240227,1.300939961515567 +MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),Standard,1.430246323349424,1.15783300727146,1.7085254141829707,1.3004545454545455,1.064090909090909,1.5545454545454545,-1.3004545454545455,-1.5540909090909094,-1.063636363636364,0.48344592335912057,0.21831257069482546,0.7809094390764411,0.768295101052194,0.45417013292000535,1.1264505469418085,0.5497835497835497,0.2760180995475113,0.7889908256880734,0.9425363733266888,0.7843210543073496,1.0866453479518807 +TFE wet oct (GAFF/TIP4P),logP_AndrewPaluch_MD_2,Physical (MM),Standard,1.4738292734481586,1.148977806574174,1.7671047198480034,1.3036363636363635,1.022272727272727,1.596818181818182,-1.3036363636363635,-1.5968181818181817,-1.0213636363636363,0.42236603337815226,0.09972005771094755,0.7481328807716185,0.7986097618290534,0.3119396947368038,1.2960008167361403,0.46854774010166356,0.14798206278026904,0.7499999999999999,1.1539792627047083,1.0215125212841065,1.269847861899027 +MD (CGenFF/TIP3P),logP_prediction_Iorga_Beckstein_CGenFF,Physical (MM),Standard,1.62608565132792,1.250323594478282,1.9858281991057627,1.4054545454545455,1.0804545454545453,1.7622727272727274,-1.3763636363636365,-1.7486363636363635,-1.024090909090909,0.5370894831828206,0.2553906286811119,0.8136606089363627,1.264402186814401,0.8136966439556982,1.7600764639050699,0.5228869856160021,0.25455597360467946,0.75975588501141,0.8961474036850923,0.7012888132120659,1.0801389869457483 +EC_RISM_wet,logP-ECRISM-1,Physical (QM),Standard,1.8392673936800341,1.29999125871187,2.353742667636916,1.487727272727273,1.0681818181818183,1.960909090909091,-1.487727272727273,-1.960909090909091,-1.0681818181818181,0.28937935173394536,0.04503288214001688,0.6737696400032386,0.9586379607712335,0.3491899910864736,1.547387906194359,0.37826444486042077,0.07207207207207207,0.6712328767123287,0.666971219735039,0.46209006464831054,0.8910392181292137 +TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),Standard,1.957869900032825,1.595383966322841,2.291443570407885,1.7636363636363634,1.4118181818181819,2.118636363636363,1.7636363636363634,1.4118181818181819,2.118636363636363,0.4381695520073071,0.136632984230081,0.6805141735087249,1.042671047849232,0.4748587156173488,1.5956065770742727,0.4078100700884849,0.041860465116279076,0.6986301369863013,0.6838323850658251,0.5215194429447514,0.873652006589421 +MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),Standard,2.0613609802528745,1.4987282487617173,2.584713805152411,1.61,1.0954545454545455,2.1649999999999996,-0.9263636363636365,-1.7031818181818184,-0.15590909090909097,0.034317205536228836,0.00011913472059016695,0.28008440022023534,0.47200871980871945,-0.5031330051201436,1.5289287040468402,0.10822510822510822,-0.15315315315315314,0.3761467889908257,0.7573127344712546,0.5142793859102677,1.0399656685632017 +TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),Standard,2.190695198914138,1.777397228840787,2.5822523642601767,1.978181818181818,1.5977272727272729,2.3827272727272732,1.978181818181818,1.5977272727272729,2.3827272727272732,0.39706156621692473,0.0861372521630834,0.6692457372068056,1.060288604284021,0.4421610704367583,1.6360604610230205,0.4458874458874459,0.10185185185185185,0.7168949771689497,0.220717914642081,0.09405152484184007,0.3889142683112533 +MD (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_OPLS-AA,Physical (MM),Standard,2.1944868938484747,1.6813333453488093,2.6329692882233307,1.8181818181818181,1.3136363636363637,2.3268181818181817,-1.35,-2.041818181818182,-0.5913636363636366,0.28090440954089646,0.05786454649903429,0.5739076208748829,1.4732259661668548,0.5872923474010815,2.54894230915248,0.3593073593073593,0.07272727272727274,0.6126126126126126,0.7270650774533827,0.48347799604081015,0.9729363068787464 +MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),Standard,2.282008684550441,1.7945662935144473,2.7141816111273425,1.9545454545454546,1.464090909090909,2.443636363636364,0.349090909090909,-0.5713636363636364,1.2927272727272727,0.06627753958977424,0.0002085773379062914,0.37627268043424317,0.8337355579165497,-0.5212224261248664,2.286296944179367,0.18614718614718614,-0.14285714285714288,0.4932126696832579,0.649943934548777,0.4362168971579662,0.8569846477566898 +TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),Standard,2.388783448459982,1.95953496338475,2.7799092529335296,2.1877272727272725,1.7845454545454544,2.5963636363636358,2.1877272727272725,1.7845454545454544,2.5963636363636358,0.40334916194023773,0.09922563906232505,0.6673645282683172,1.0932795313900743,0.46023269570747155,1.6936187210136946,0.4217431166834576,0.0995485304256668,0.6850592814379352,0.5067347758074119,0.34364660769411803,0.694173346069189 +TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),Standard,2.717697053154982,1.922839992397609,3.4402312290151236,2.170454545454545,1.515,2.9027272727272724,2.082272727272727,1.3677272727272725,2.8449999999999998,0.5183518670715391,0.18052175060310302,0.7761766158399411,-1.1559268247823542,-1.6492609568258314,-0.585729183362093,-0.5119317901110768,-0.7808219178082192,-0.18604852406198252,0.01673657543917937,-0.0,0.08991237177623655 +Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,Standard,2.7271863622688963,2.2882118862473457,3.156876332994085,2.5418181818181815,2.150909090909091,2.9795454545454545,2.5418181818181815,2.150909090909091,2.9795454545454545,0.3267624372599211,0.04794741635777915,0.6482847111270185,-0.30275362590600274,-0.4954096642427389,-0.10530118188582602,-0.3470724000753064,-0.6053811659192825,-0.03225806451612903,-0.0,-0.0,-0.0 +Ensemble Martel,logp_ensemble_logp_model1,Empirical,Standard,3.291999254390725,2.887608321462905,3.6871515243662505,3.1577272727272727,2.7818181818181817,3.555909090909091,3.1577272727272727,2.7818181818181817,3.555909090909091,0.3855146903358418,0.046901595320695086,0.7348284489632262,-0.2530731381137748,-0.4012497285865807,-0.0822052288681288,-0.4598709300997809,-0.7235023041474655,-0.13856849886842332,-0.0,-0.0,-0.0 +QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,Standard,3.639117650300313,2.9981039462845964,4.228109936645881,3.360454545454545,2.7900000000000005,3.9595454545454545,3.360454545454545,2.7900000000000005,3.9595454545454545,0.38747428998980754,0.09788240464560596,0.7135371555597353,-0.7179966143714864,-1.116888133498145,-0.3239681811896393,-0.36796536796536794,-0.6486486486486487,-0.036036036036036036,-0.0,-0.0,-0.0 +TFE-NHLBI-NN-IN,logp-nhlbi-2,Empirical,Standard,3.971307890813348,3.5704296914822704,4.354766980510606,3.852272727272727,3.446363636363636,4.256363636363636,3.852272727272727,3.446363636363636,4.256363636363636,0.00032732983615740775,3.204844620959641e-05,0.14763647351310114,0.016495663036205657,-0.2835365140534742,0.3344827586206895,0.017353620003765318,-0.2222317488216831,0.25925925925925924,0.006714010825477249,-0.0,0.024004319116242373 diff --git a/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/statisticsLaTex/statistics.tex b/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/statisticsLaTex/statistics.tex index 8c163022..b48820ef 100644 --- a/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/statisticsLaTex/statistics.tex +++ b/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/statisticsLaTex/statistics.tex @@ -18,43 +18,42 @@ \bottomrule \endlastfoot - ClassicalGSG DB2 & logp\_DB2 & 0.55 [0.38, 0.69] & 0.44 [0.31, 0.58] & 0.05 [-0.19, 0.26] & 0.51 [0.18, 0.82] & 0.71 [0.37, 1.06] & 0.51 [0.19, 0.78] & 0.81 [0.61, 1.03] \\ - TFE MLR & logP-MLRUCR-1 & 0.58 [0.34, 0.83] & 0.41 [0.27, 0.60] & -0.04 [-0.30, 0.19] & 0.43 [0.07, 0.80] & 0.60 [0.23, 0.96] & 0.56 [0.23, 0.82] & 1.38 [1.27, 1.45] \\ - ClassicalGSG DB4 & logp\_DB4 & 0.65 [0.50, 0.79] & 0.55 [0.41, 0.70] & 0.25 [-0.00, 0.50] & 0.51 [0.19, 0.76] & 0.82 [0.38, 1.22] & 0.45 [0.14, 0.71] & 0.57 [0.46, 0.85] \\ - Chemprop & LogP\_chemprop\_submission & 0.66 [0.39, 0.87] & 0.48 [0.30, 0.67] & -0.17 [-0.44, 0.08] & 0.41 [0.11, 0.76] & 0.69 [0.32, 1.06] & 0.54 [0.25, 0.82] & 1.03 [0.79, 1.22] \\ - TFE-SM8-vacuum-opt & logP\_RodriguezPaluch\_SM8\_1 & 0.67 [0.46, 0.85] & 0.51 [0.33, 0.69] & 0.15 [-0.13, 0.42] & 0.45 [0.10, 0.75] & 0.80 [0.32, 1.24] & 0.50 [0.17, 0.75] & 0.99 [0.74, 1.21] \\ - GROVER & logP-dddc-2 & 0.69 [0.40, 0.95] & 0.49 [0.30, 0.71] & -0.21 [-0.50, 0.05] & 0.33 [0.04, 0.71] & 0.56 [0.18, 0.93] & 0.37 [0.05, 0.66] & 0.87 [0.61, 1.08] \\ - ClassicalGSG DB1 & logp\_DB1 & 0.76 [0.55, 0.96] & 0.62 [0.45, 0.81] & 0.10 [-0.22, 0.41] & 0.28 [0.06, 0.61] & 0.61 [0.26, 0.99] & 0.36 [0.05, 0.63] & 0.63 [0.41, 0.85] \\ - ffsampled_deeplearning_cl1 & logP-ChrisLoschen-1 & 0.77 [0.45, 1.03] & 0.51 [0.30, 0.76] & -0.25 [-0.57, 0.03] & 0.31 [0.05, 0.68] & 0.63 [0.24, 1.04] & 0.42 [0.07, 0.74] & 0.99 [0.74, 1.19] \\ - ClassicalGSG DB3 & logp\_DB3 & 0.77 [0.57, 0.95] & 0.62 [0.42, 0.82] & -0.15 [-0.47, 0.17] & 0.51 [0.18, 0.78] & 1.08 [0.55, 1.57] & 0.48 [0.15, 0.75] & 0.60 [0.42, 0.91] \\ - TFE_Attentive_FP & logP-dddc-1 & 0.79 [0.47, 1.07] & 0.57 [0.36, 0.82] & -0.18 [-0.53, 0.11] & 0.19 [0.00, 0.61] & 0.44 [0.04, 0.87] & 0.34 [-0.02, 0.69] & 0.93 [0.68, 1.12] \\ - ffsampled_deeplearning_cl2 & logP-ChrisLoschen-2 & 0.82 [0.48, 1.11] & 0.56 [0.32, 0.83] & -0.37 [-0.70, -0.08] & 0.36 [0.07, 0.73] & 0.73 [0.32, 1.16] & 0.40 [0.07, 0.70] & 0.94 [0.67, 1.16] \\ - TFE-SM12-vacuum-opt & logP\_RodriguezPaluch\_SM12\_1 & 0.82 [0.61, 1.02] & 0.66 [0.47, 0.87] & 0.28 [-0.05, 0.58] & 0.41 [0.08, 0.72] & 0.90 [0.38, 1.41] & 0.39 [0.06, 0.67] & 0.88 [0.65, 1.11] \\ - TFE-SM8-solvent-opt & logP\_RodriguezPaluch\_SM8\_2 & 0.97 [0.71, 1.20] & 0.78 [0.54, 1.02] & 0.65 [0.34, 0.95] & 0.42 [0.10, 0.69] & 0.83 [0.35, 1.28] & 0.44 [0.13, 0.69] & 0.71 [0.48, 0.95] \\ - REF1 ChemAxon & REF00-logP-DanielleBergazin-1 & 1.00 [0.78, 1.20] & 0.85 [0.63, 1.07] & 0.46 [0.08, 0.82] & 0.39 [0.11, 0.70] & 0.98 [0.44, 1.53] & 0.40 [0.09, 0.68] & 0.13 [-0.00, 0.30] \\ - REF1 ChemAxon & REF01-logP-DanielleBergazin & 1.00 [0.78, 1.20] & 0.85 [0.63, 1.07] & 0.46 [0.08, 0.82] & 0.39 [0.11, 0.70] & 0.98 [0.45, 1.51] & 0.40 [0.10, 0.68] & 0.13 [0.00, 0.31] \\ - TFE IEFPCM MST & logP-IEFPCMMST-1 & 1.03 [0.65, 1.40] & 0.80 [0.56, 1.09] & -0.07 [-0.51, 0.34] & 0.27 [0.01, 0.68] & 0.85 [0.13, 1.49] & 0.42 [0.10, 0.70] & 1.07 [0.88, 1.25] \\ - TFE MD neat oct (GAFF/TIP4P) & logP\_AndrewPaluch\_MD\_1 & 1.11 [0.75, 1.43] & 0.83 [0.53, 1.16] & -0.74 [-1.10, -0.41] & 0.56 [0.22, 0.82] & 1.25 [0.63, 1.85] & 0.58 [0.26, 0.82] & 1.30 [1.18, 1.41] \\ - NULL0 mean clogP FDA & NULL0-logP-DanielleBergazin-2 & 1.20 [0.95, 1.42] & 1.01 [0.74, 1.28] & -0.96 [-1.25, -0.65] & 0.00 [0.00, 0.00] & 0.00 [-0.00, 0.00] & nan [nan, nan] & 0.18 [0.03, 0.34] \\ - NES-1 (GAFF2/OPC3) G & logP-PieroProcacci-NES1-G & 1.21 [0.91, 1.52] & 1.03 [0.78, 1.31] & -0.13 [-0.64, 0.35] & 0.22 [0.01, 0.59] & 0.88 [0.15, 1.60] & 0.34 [0.03, 0.63] & 1.23 [1.10, 1.34] \\ - NES-1 (GAFF2/OPC3) J & logP-PieroProcacci-NES1-J & 1.28 [0.97, 1.59] & 1.08 [0.80, 1.39] & 0.01 [-0.54, 0.52] & 0.21 [0.01, 0.62] & 0.92 [0.09, 1.75] & 0.33 [0.00, 0.65] & 1.21 [1.09, 1.33] \\ - COSMO-RS & logP-JudithWarnauDassaultSystemes & 1.33 [0.99, 1.64] & 1.12 [0.83, 1.43] & -1.12 [-1.43, -0.83] & 0.49 [0.17, 0.79] & 0.97 [0.49, 1.43] & 0.53 [0.25, 0.78] & 0.48 [0.30, 0.68] \\ - NES-1 (GAFF2/OPC3) B & logP-PieroProcacci-NES1-B & 1.42 [1.02, 1.82] & 1.13 [0.79, 1.52] & -0.51 [-1.08, 0.04] & 0.27 [0.02, 0.64] & 1.11 [0.31, 1.91] & 0.36 [0.06, 0.64] & 1.17 [1.03, 1.30] \\ - MD (GAFF/TIP3P) & logP\_prediction\_Iorga\_Beckstein\_GAFF & 1.43 [1.15, 1.71] & 1.30 [1.06, 1.56] & -1.30 [-1.56, -1.06] & 0.48 [0.22, 0.79] & 0.77 [0.46, 1.12] & 0.55 [0.28, 0.80] & 0.94 [0.80, 1.09] \\ - TFE wet oct (GAFF/TIP4P) & logP\_AndrewPaluch\_MD\_2 & 1.47 [1.16, 1.76] & 1.30 [1.03, 1.60] & -1.30 [-1.59, -1.03] & 0.42 [0.10, 0.75] & 0.80 [0.31, 1.31] & 0.47 [0.15, 0.75] & 1.15 [1.03, 1.27] \\ - MD (CGenFF/TIP3P) & logP\_prediction\_Iorga\_Beckstein\_CGenFF & 1.63 [1.25, 1.99] & 1.41 [1.08, 1.76] & -1.38 [-1.75, -1.03] & 0.54 [0.25, 0.81] & 1.26 [0.80, 1.75] & 0.52 [0.25, 0.76] & 0.90 [0.72, 1.07] \\ - EC_RISM_wet & logP-ECRISM-1 & 1.84 [1.30, 2.37] & 1.49 [1.06, 1.97] & -1.49 [-1.97, -1.06] & 0.29 [0.05, 0.67] & 0.96 [0.36, 1.56] & 0.38 [0.08, 0.67] & 0.67 [0.45, 0.89] \\ - TFE-SMD-vacuum-opt & logP\_RodriguezPaluch\_SMD\_1 & 1.96 [1.60, 2.29] & 1.76 [1.42, 2.12] & 1.76 [1.42, 2.12] & 0.44 [0.12, 0.68] & 1.04 [0.46, 1.60] & 0.41 [0.04, 0.70] & 0.68 [0.50, 0.88] \\ - MD-EE-MCC (GAFF-TIP4P-Ew) & logP-FabioFalcioni-1 & 2.06 [1.50, 2.58] & 1.61 [1.09, 2.17] & -0.93 [-1.71, -0.15] & 0.03 [0.00, 0.27] & 0.47 [-0.50, 1.48] & 0.11 [-0.15, 0.37] & 0.76 [0.52, 1.01] \\ - MD (OPLS-AA/TIP4P) & logP\_prediction\_Iorga\_Beckstein\_OPLS-AA & 2.19 [1.69, 2.64] & 1.82 [1.30, 2.33] & -1.35 [-2.03, -0.59] & 0.28 [0.06, 0.58] & 1.47 [0.58, 2.54] & 0.36 [0.08, 0.61] & 0.73 [0.49, 0.95] \\ - TFE b3lypd3 & logP-EvrimArslan-6 & 2.19 [1.78, 2.57] & 1.98 [1.60, 2.38] & 1.98 [1.60, 2.38] & 0.40 [0.09, 0.66] & 1.06 [0.45, 1.61] & 0.45 [0.10, 0.71] & 0.22 [0.10, 0.38] \\ - MD LigParGen (OPLS-AA/TIP4P) & logP\_prediction\_Iorga\_Beckstein\_LigParGen & 2.28 [1.80, 2.70] & 1.95 [1.46, 2.44] & 0.35 [-0.59, 1.30] & 0.07 [0.00, 0.38] & 0.83 [-0.52, 2.29] & 0.19 [-0.14, 0.50] & 0.65 [0.46, 0.88] \\ - TFE-SMD-solvent-opt & logP\_RodriguezPaluch\_SMD\_2 & 2.39 [1.97, 2.79] & 2.19 [1.79, 2.60] & 2.19 [1.79, 2.60] & 0.40 [0.10, 0.67] & 1.09 [0.45, 1.68] & 0.42 [0.10, 0.68] & 0.51 [0.34, 0.67] \\ - TFE-NHLBI-TZVP-QM & logp-nhlbi-1 & 2.72 [1.95, 3.42] & 2.17 [1.51, 2.89] & 2.08 [1.37, 2.84] & 0.52 [0.19, 0.78] & -1.16 [-1.65, -0.60] & -0.51 [-0.78, -0.20] & 0.02 [-0.00, 0.09] \\ - Ensemble EPI physprop & logp\_ensemble\_logp\_model2 & 2.73 [2.28, 3.14] & 2.54 [2.14, 2.96] & 2.54 [2.14, 2.96] & 0.33 [0.05, 0.64] & -0.30 [-0.49, -0.10] & -0.35 [-0.60, -0.03] & -0.00 [-0.00, -0.00] \\ - Ensemble Martel & logp\_ensemble\_logp\_model1 & 3.29 [2.89, 3.69] & 3.16 [2.78, 3.56] & 3.16 [2.78, 3.56] & 0.39 [0.05, 0.73] & -0.25 [-0.40, -0.09] & -0.46 [-0.72, -0.13] & -0.00 [-0.00, -0.00] \\ + ClassicalGSG DB2 & logp\_DB2 & 0.55 [0.38, 0.69] & 0.44 [0.31, 0.58] & 0.05 [-0.19, 0.26] & 0.51 [0.18, 0.82] & 0.71 [0.37, 1.06] & 0.51 [0.18, 0.79] & 0.81 [0.61, 1.04] \\ + TFE MLR & logP-MLRUCR-1 & 0.58 [0.34, 0.83] & 0.41 [0.26, 0.60] & -0.04 [-0.30, 0.19] & 0.43 [0.06, 0.80] & 0.60 [0.21, 0.95] & 0.56 [0.23, 0.83] & 1.38 [1.26, 1.45] \\ + ClassicalGSG DB4 & logp\_DB4 & 0.65 [0.49, 0.79] & 0.55 [0.41, 0.70] & 0.25 [0.00, 0.50] & 0.51 [0.19, 0.77] & 0.82 [0.38, 1.23] & 0.45 [0.14, 0.71] & 0.57 [0.46, 0.85] \\ + Chemprop & LogP\_chemprop\_submission & 0.66 [0.39, 0.89] & 0.48 [0.30, 0.69] & -0.17 [-0.45, 0.08] & 0.41 [0.11, 0.76] & 0.69 [0.32, 1.08] & 0.54 [0.25, 0.82] & 1.03 [0.80, 1.22] \\ + TFE-SM8-vacuum-opt & logP\_RodriguezPaluch\_SM8\_1 & 0.67 [0.46, 0.86] & 0.51 [0.33, 0.70] & 0.15 [-0.13, 0.42] & 0.45 [0.10, 0.74] & 0.80 [0.32, 1.25] & 0.50 [0.17, 0.76] & 0.99 [0.76, 1.23] \\ + GROVER & logP-dddc-2 & 0.69 [0.41, 0.95] & 0.49 [0.30, 0.70] & -0.21 [-0.49, 0.05] & 0.33 [0.04, 0.70] & 0.56 [0.18, 0.93] & 0.37 [0.04, 0.66] & 0.87 [0.63, 1.09] \\ + ClassicalGSG DB1 & logp\_DB1 & 0.76 [0.55, 0.95] & 0.62 [0.45, 0.81] & 0.10 [-0.23, 0.41] & 0.28 [0.06, 0.61] & 0.61 [0.26, 0.99] & 0.36 [0.04, 0.63] & 0.63 [0.42, 0.84] \\ + ffsampled_deeplearning_cl1 & logP-ChrisLoschen-1 & 0.77 [0.45, 1.04] & 0.51 [0.29, 0.77] & -0.25 [-0.57, 0.03] & 0.31 [0.05, 0.69] & 0.63 [0.23, 1.05] & 0.42 [0.06, 0.73] & 0.99 [0.72, 1.22] \\ + ClassicalGSG DB3 & logp\_DB3 & 0.77 [0.57, 0.96] & 0.62 [0.43, 0.82] & -0.15 [-0.47, 0.16] & 0.51 [0.18, 0.77] & 1.08 [0.55, 1.57] & 0.48 [0.14, 0.75] & 0.60 [0.43, 0.90] \\ + COSMO-RS & logP-JudithWarnau3DS\_resubmission & 0.78 [0.49, 1.01] & 0.57 [0.36, 0.80] & -0.30 [-0.62, -0.01] & 0.49 [0.17, 0.80] & 0.97 [0.49, 1.44] & 0.53 [0.25, 0.78] & 0.97 [0.72, 1.19] \\ + TFE_Attentive_FP & logP-dddc-1 & 0.79 [0.47, 1.06] & 0.57 [0.36, 0.81] & -0.18 [-0.52, 0.12] & 0.19 [0.00, 0.63] & 0.44 [0.04, 0.87] & 0.34 [-0.02, 0.68] & 0.93 [0.70, 1.12] \\ + ffsampled_deeplearning_cl2 & logP-ChrisLoschen-2 & 0.82 [0.48, 1.10] & 0.56 [0.32, 0.83] & -0.37 [-0.69, -0.08] & 0.36 [0.08, 0.73] & 0.73 [0.31, 1.16] & 0.40 [0.08, 0.70] & 0.94 [0.68, 1.15] \\ + TFE-SM12-vacuum-opt & logP\_RodriguezPaluch\_SM12\_1 & 0.82 [0.61, 1.02] & 0.66 [0.47, 0.88] & 0.28 [-0.06, 0.60] & 0.41 [0.08, 0.72] & 0.90 [0.37, 1.41] & 0.39 [0.06, 0.67] & 0.88 [0.66, 1.11] \\ + TFE-SM8-solvent-opt & logP\_RodriguezPaluch\_SM8\_2 & 0.97 [0.71, 1.20] & 0.78 [0.55, 1.02] & 0.65 [0.35, 0.94] & 0.42 [0.10, 0.69] & 0.83 [0.34, 1.29] & 0.44 [0.12, 0.69] & 0.71 [0.48, 0.94] \\ + REF1 ChemAxon & REF00-logP-DanielleBergazin-1 & 1.00 [0.78, 1.21] & 0.85 [0.64, 1.07] & 0.46 [0.09, 0.83] & 0.39 [0.11, 0.70] & 0.98 [0.45, 1.53] & 0.40 [0.08, 0.68] & 0.13 [0.00, 0.32] \\ + TFE IEFPCM MST & logP-IEFPCMMST-1 & 1.03 [0.65, 1.41] & 0.80 [0.56, 1.09] & -0.07 [-0.52, 0.34] & 0.27 [0.01, 0.68] & 0.85 [0.13, 1.50] & 0.42 [0.09, 0.70] & 1.07 [0.87, 1.23] \\ + TFE MD neat oct (GAFF/TIP4P) & logP\_AndrewPaluch\_MD\_1 & 1.11 [0.75, 1.42] & 0.83 [0.54, 1.14] & -0.74 [-1.09, -0.41] & 0.56 [0.23, 0.82] & 1.25 [0.66, 1.85] & 0.58 [0.27, 0.81] & 1.30 [1.18, 1.40] \\ + NULL0 mean clogP FDA & NULL0-logP-DanielleBergazin-2 & 1.20 [0.94, 1.41] & 1.01 [0.73, 1.28] & -0.96 [-1.25, -0.64] & 0.00 [0.00, 0.00] & 0.00 [-0.00, 0.00] & nan [nan, nan] & 0.18 [0.02, 0.35] \\ + NES-1 (GAFF2/OPC3) G & logP-PieroProcacci-NES1-G & 1.21 [0.92, 1.51] & 1.03 [0.78, 1.31] & -0.13 [-0.64, 0.37] & 0.22 [0.01, 0.59] & 0.88 [0.13, 1.60] & 0.34 [0.02, 0.64] & 1.23 [1.12, 1.34] \\ + NES-1 (GAFF2/OPC3) J & logP-PieroProcacci-NES1-J & 1.28 [0.96, 1.59] & 1.08 [0.80, 1.38] & 0.01 [-0.54, 0.54] & 0.21 [0.01, 0.61] & 0.92 [0.10, 1.73] & 0.33 [-0.00, 0.64] & 1.21 [1.08, 1.32] \\ + NES-1 (GAFF2/OPC3) B & logP-PieroProcacci-NES1-B & 1.42 [1.02, 1.81] & 1.13 [0.79, 1.50] & -0.51 [-1.07, 0.03] & 0.27 [0.02, 0.65] & 1.11 [0.30, 1.92] & 0.36 [0.06, 0.64] & 1.17 [1.02, 1.30] \\ + MD (GAFF/TIP3P) & logP\_prediction\_Iorga\_Beckstein\_GAFF & 1.43 [1.16, 1.71] & 1.30 [1.06, 1.55] & -1.30 [-1.55, -1.06] & 0.48 [0.22, 0.78] & 0.77 [0.45, 1.13] & 0.55 [0.28, 0.79] & 0.94 [0.78, 1.09] \\ + TFE wet oct (GAFF/TIP4P) & logP\_AndrewPaluch\_MD\_2 & 1.47 [1.15, 1.77] & 1.30 [1.02, 1.60] & -1.30 [-1.60, -1.02] & 0.42 [0.10, 0.75] & 0.80 [0.31, 1.30] & 0.47 [0.15, 0.75] & 1.15 [1.02, 1.27] \\ + MD (CGenFF/TIP3P) & logP\_prediction\_Iorga\_Beckstein\_CGenFF & 1.63 [1.25, 1.99] & 1.41 [1.08, 1.76] & -1.38 [-1.75, -1.02] & 0.54 [0.26, 0.81] & 1.26 [0.81, 1.76] & 0.52 [0.25, 0.76] & 0.90 [0.70, 1.08] \\ + EC_RISM_wet & logP-ECRISM-1 & 1.84 [1.30, 2.35] & 1.49 [1.07, 1.96] & -1.49 [-1.96, -1.07] & 0.29 [0.05, 0.67] & 0.96 [0.35, 1.55] & 0.38 [0.07, 0.67] & 0.67 [0.46, 0.89] \\ + TFE-SMD-vacuum-opt & logP\_RodriguezPaluch\_SMD\_1 & 1.96 [1.60, 2.29] & 1.76 [1.41, 2.12] & 1.76 [1.41, 2.12] & 0.44 [0.14, 0.68] & 1.04 [0.47, 1.60] & 0.41 [0.04, 0.70] & 0.68 [0.52, 0.87] \\ + MD-EE-MCC (GAFF-TIP4P-Ew) & logP-FabioFalcioni-1 & 2.06 [1.50, 2.58] & 1.61 [1.10, 2.16] & -0.93 [-1.70, -0.16] & 0.03 [0.00, 0.28] & 0.47 [-0.50, 1.53] & 0.11 [-0.15, 0.38] & 0.76 [0.51, 1.04] \\ + MD (OPLS-AA/TIP4P) & logP\_prediction\_Iorga\_Beckstein\_OPLS-AA & 2.19 [1.68, 2.63] & 1.82 [1.31, 2.33] & -1.35 [-2.04, -0.59] & 0.28 [0.06, 0.57] & 1.47 [0.59, 2.55] & 0.36 [0.07, 0.61] & 0.73 [0.48, 0.97] \\ + TFE b3lypd3 & logP-EvrimArslan-6 & 2.19 [1.78, 2.58] & 1.98 [1.60, 2.38] & 1.98 [1.60, 2.38] & 0.40 [0.09, 0.67] & 1.06 [0.44, 1.64] & 0.45 [0.10, 0.72] & 0.22 [0.09, 0.39] \\ + MD LigParGen (OPLS-AA/TIP4P) & logP\_prediction\_Iorga\_Beckstein\_LigParGen & 2.28 [1.79, 2.71] & 1.95 [1.46, 2.44] & 0.35 [-0.57, 1.29] & 0.07 [0.00, 0.38] & 0.83 [-0.52, 2.29] & 0.19 [-0.14, 0.49] & 0.65 [0.44, 0.86] \\ + TFE-SMD-solvent-opt & logP\_RodriguezPaluch\_SMD\_2 & 2.39 [1.96, 2.78] & 2.19 [1.78, 2.60] & 2.19 [1.78, 2.60] & 0.40 [0.10, 0.67] & 1.09 [0.46, 1.69] & 0.42 [0.10, 0.69] & 0.51 [0.34, 0.69] \\ + TFE-NHLBI-TZVP-QM & logp-nhlbi-1 & 2.72 [1.92, 3.44] & 2.17 [1.51, 2.90] & 2.08 [1.37, 2.84] & 0.52 [0.18, 0.78] & -1.16 [-1.65, -0.59] & -0.51 [-0.78, -0.19] & 0.02 [-0.00, 0.09] \\ + Ensemble EPI physprop & logp\_ensemble\_logp\_model2 & 2.73 [2.29, 3.16] & 2.54 [2.15, 2.98] & 2.54 [2.15, 2.98] & 0.33 [0.05, 0.65] & -0.30 [-0.50, -0.11] & -0.35 [-0.61, -0.03] & -0.00 [-0.00, -0.00] \\ + Ensemble Martel & logp\_ensemble\_logp\_model1 & 3.29 [2.89, 3.69] & 3.16 [2.78, 3.56] & 3.16 [2.78, 3.56] & 0.39 [0.05, 0.73] & -0.25 [-0.40, -0.08] & -0.46 [-0.72, -0.14] & -0.00 [-0.00, -0.00] \\ QSPR_Mordred2D_TPOT_AutoML & logP-DavyGuan-1 & 3.64 [3.00, 4.23] & 3.36 [2.79, 3.96] & 3.36 [2.79, 3.96] & 0.39 [0.10, 0.71] & -0.72 [-1.12, -0.32] & -0.37 [-0.65, -0.04] & -0.00 [-0.00, -0.00] \\ - TFE-NHLBI-NN-IN & logp-nhlbi-2 & 3.97 [3.57, 4.35] & 3.85 [3.45, 4.25] & 3.85 [3.45, 4.25] & 0.00 [0.00, 0.15] & 0.02 [-0.29, 0.34] & 0.02 [-0.23, 0.26] & 0.01 [-0.00, 0.02] \\ + TFE-NHLBI-NN-IN & logp-nhlbi-2 & 3.97 [3.57, 4.35] & 3.85 [3.45, 4.26] & 3.85 [3.45, 4.26] & 0.00 [0.00, 0.15] & 0.02 [-0.28, 0.33] & 0.02 [-0.22, 0.26] & 0.01 [-0.00, 0.02] \\ \end{longtable} \end{center} diff --git a/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/statistics_bootstrap_distributions.pdf b/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/statistics_bootstrap_distributions.pdf index 20336449..e01f106e 100644 Binary files a/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/statistics_bootstrap_distributions.pdf and b/physical_property/logP/analysis/analysis_outputs_all_submissions/StatisticsTables/statistics_bootstrap_distributions.pdf differ diff --git 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b/physical_property/logP/analysis/analysis_outputs_all_submissions/logPCorrelationPlotsWithSEM/ffsampled_deeplearning_cl1.pdf differ diff --git a/physical_property/logP/analysis/analysis_outputs_all_submissions/logPCorrelationPlotsWithSEM/ffsampled_deeplearning_cl2.pdf b/physical_property/logP/analysis/analysis_outputs_all_submissions/logPCorrelationPlotsWithSEM/ffsampled_deeplearning_cl2.pdf index eeab4481..7b1f033a 100644 Binary files a/physical_property/logP/analysis/analysis_outputs_all_submissions/logPCorrelationPlotsWithSEM/ffsampled_deeplearning_cl2.pdf and b/physical_property/logP/analysis/analysis_outputs_all_submissions/logPCorrelationPlotsWithSEM/ffsampled_deeplearning_cl2.pdf differ diff --git a/physical_property/logP/analysis/analysis_outputs_all_submissions/logP_submission_collection.csv b/physical_property/logP/analysis/analysis_outputs_all_submissions/logP_submission_collection.csv index c8c06711..a4bc08e4 100644 --- a/physical_property/logP/analysis/analysis_outputs_all_submissions/logP_submission_collection.csv +++ b/physical_property/logP/analysis/analysis_outputs_all_submissions/logP_submission_collection.csv @@ -109,446 +109,446 @@ 107,TFE wet oct (GAFF/TIP4P),logP_AndrewPaluch_MD_2,Physical (MM),SM44,2.68,0.18,1.16,0.03,1.5200000000000002,2.12 108,TFE wet oct (GAFF/TIP4P),logP_AndrewPaluch_MD_2,Physical (MM),SM45,3.57,0.19,2.55,0.04,1.02,2.12 109,TFE wet oct (GAFF/TIP4P),logP_AndrewPaluch_MD_2,Physical (MM),SM46,3.12,0.06,1.72,0.01,1.4000000000000001,2.12 -110,TFE MLR,logP-MLRUCR-1,Empirical,SM25,2.35,1.05,2.67,0.01,-0.31999999999999984,1.36 -111,TFE MLR,logP-MLRUCR-1,Empirical,SM26,1.18,1.05,1.04,0.01,0.1399999999999999,1.36 -112,TFE MLR,logP-MLRUCR-1,Empirical,SM27,1.47,1.05,1.56,0.11,-0.09000000000000008,1.36 -113,TFE MLR,logP-MLRUCR-1,Empirical,SM28,1.87,1.05,1.18,0.08,0.6900000000000002,1.36 -114,TFE MLR,logP-MLRUCR-1,Empirical,SM29,1.47,1.05,1.61,0.03,-0.14000000000000012,1.36 -115,TFE 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(QM),SM44,0.29,0.0,1.16,0.03,-0.8699999999999999,0.6 -218,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM45,1.83,0.0,2.55,0.04,-0.7199999999999998,0.6 -219,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM46,0.67,0.0,1.72,0.01,-1.0499999999999998,0.6 -220,TFE_Attentive_FP,logP-dddc-1,Empirical,SM25,2.21,0.08,2.67,0.01,-0.45999999999999996,0.5 -221,TFE_Attentive_FP,logP-dddc-1,Empirical,SM26,0.86,0.08,1.04,0.01,-0.18000000000000005,0.5 -222,TFE_Attentive_FP,logP-dddc-1,Empirical,SM27,1.46,0.12,1.56,0.11,-0.10000000000000009,0.5 -223,TFE_Attentive_FP,logP-dddc-1,Empirical,SM28,1.0,0.28,1.18,0.08,-0.17999999999999994,0.5 -224,TFE_Attentive_FP,logP-dddc-1,Empirical,SM29,1.42,0.05,1.61,0.03,-0.19000000000000017,0.5 -225,TFE_Attentive_FP,logP-dddc-1,Empirical,SM30,2.62,0.07,2.76,0.19,-0.13999999999999968,0.5 -226,TFE_Attentive_FP,logP-dddc-1,Empirical,SM31,1.88,0.23,1.96,0.14,-0.08000000000000007,0.5 -227,TFE_Attentive_FP,logP-dddc-1,Empirical,SM32,1.9,0.15,2.44,0.17,-0.54,0.5 -228,TFE_Attentive_FP,logP-dddc-1,Empirical,SM33,3.34,0.1,2.96,0.21,0.3799999999999999,0.5 -229,TFE_Attentive_FP,logP-dddc-1,Empirical,SM34,2.32,0.2,2.83,0.2,-0.5100000000000002,0.5 -230,TFE_Attentive_FP,logP-dddc-1,Empirical,SM35,1.44,0.12,0.88,0.02,0.5599999999999999,0.5 -231,TFE_Attentive_FP,logP-dddc-1,Empirical,SM36,2.83,0.36,0.76,0.05,2.0700000000000003,0.5 -232,TFE_Attentive_FP,logP-dddc-1,Empirical,SM37,1.93,0.44,1.45,0.1,0.48,0.5 -233,TFE_Attentive_FP,logP-dddc-1,Empirical,SM38,0.81,0.02,1.03,0.07,-0.21999999999999997,0.5 -234,TFE_Attentive_FP,logP-dddc-1,Empirical,SM39,2.05,0.09,1.89,0.13,0.15999999999999992,0.5 -235,TFE_Attentive_FP,logP-dddc-1,Empirical,SM40,1.26,0.37,1.83,0.05,-0.5700000000000001,0.5 -236,TFE_Attentive_FP,logP-dddc-1,Empirical,SM41,2.04,0.08,0.58,0.02,1.46,0.5 -237,TFE_Attentive_FP,logP-dddc-1,Empirical,SM42,3.32,0.0,1.76,0.03,1.5599999999999998,0.5 -238,TFE_Attentive_FP,logP-dddc-1,Empirical,SM43,2.44,0.32,0.85,0.01,1.5899999999999999,0.5 -239,TFE_Attentive_FP,logP-dddc-1,Empirical,SM44,0.79,0.31,1.16,0.03,-0.3699999999999999,0.5 -240,TFE_Attentive_FP,logP-dddc-1,Empirical,SM45,2.13,0.1,2.55,0.04,-0.41999999999999993,0.5 -241,TFE_Attentive_FP,logP-dddc-1,Empirical,SM46,1.44,0.05,1.72,0.01,-0.28,0.5 -242,ClassicalGSG DB1,logp_DB1,Empirical,SM25,2.23,0.0,2.67,0.01,-0.43999999999999995,0.19 -243,ClassicalGSG DB1,logp_DB1,Empirical,SM26,0.96,0.0,1.04,0.01,-0.08000000000000007,0.15 -244,ClassicalGSG DB1,logp_DB1,Empirical,SM27,1.33,0.0,1.56,0.11,-0.22999999999999998,0.46 -245,ClassicalGSG DB1,logp_DB1,Empirical,SM28,1.41,0.0,1.18,0.08,0.22999999999999998,0.33 -246,ClassicalGSG DB1,logp_DB1,Empirical,SM29,1.4,0.0,1.61,0.03,-0.2100000000000002,0.43 -247,ClassicalGSG DB1,logp_DB1,Empirical,SM30,2.33,0.0,2.76,0.19,-0.4299999999999997,0.65 -248,ClassicalGSG DB1,logp_DB1,Empirical,SM31,1.47,0.0,1.96,0.14,-0.49,0.45 -249,ClassicalGSG DB1,logp_DB1,Empirical,SM32,2.21,0.0,2.44,0.17,-0.22999999999999998,0.73 -250,ClassicalGSG DB1,logp_DB1,Empirical,SM33,3.31,0.0,2.96,0.21,0.3500000000000001,0.56 -251,ClassicalGSG DB1,logp_DB1,Empirical,SM34,2.16,0.0,2.83,0.2,-0.6699999999999999,0.81 -252,ClassicalGSG DB1,logp_DB1,Empirical,SM35,0.45,0.0,0.88,0.02,-0.43,0.37 -253,ClassicalGSG DB1,logp_DB1,Empirical,SM36,1.69,0.0,0.76,0.05,0.9299999999999999,0.62 -254,ClassicalGSG DB1,logp_DB1,Empirical,SM37,0.3,0.0,1.45,0.1,-1.15,0.55 -255,ClassicalGSG DB1,logp_DB1,Empirical,SM38,1.42,0.0,1.03,0.07,0.3899999999999999,0.33 -256,ClassicalGSG DB1,logp_DB1,Empirical,SM39,1.91,0.0,1.89,0.13,0.020000000000000018,0.19 -257,ClassicalGSG DB1,logp_DB1,Empirical,SM40,1.33,0.0,1.83,0.05,-0.5,0.17 -258,ClassicalGSG DB1,logp_DB1,Empirical,SM41,1.61,0.0,0.58,0.02,1.0300000000000002,0.38 -259,ClassicalGSG DB1,logp_DB1,Empirical,SM42,3.53,0.0,1.76,0.03,1.7699999999999998,0.67 -260,ClassicalGSG DB1,logp_DB1,Empirical,SM43,1.85,0.0,0.85,0.01,1.0,0.38 -261,ClassicalGSG DB1,logp_DB1,Empirical,SM44,0.37,0.0,1.16,0.03,-0.7899999999999999,0.27 -262,ClassicalGSG DB1,logp_DB1,Empirical,SM45,1.53,0.0,2.55,0.04,-1.0199999999999998,0.27 -263,ClassicalGSG DB1,logp_DB1,Empirical,SM46,0.4,0.0,1.72,0.01,-1.3199999999999998,0.3 -264,ClassicalGSG DB3,logp_DB3,Empirical,SM25,2.63,0.0,2.67,0.01,-0.040000000000000036,0.19 -265,ClassicalGSG DB3,logp_DB3,Empirical,SM26,0.7,0.0,1.04,0.01,-0.3400000000000001,0.15 -266,ClassicalGSG DB3,logp_DB3,Empirical,SM27,1.07,0.0,1.56,0.11,-0.49,0.46 -267,ClassicalGSG DB3,logp_DB3,Empirical,SM28,0.74,0.0,1.18,0.08,-0.43999999999999995,0.33 -268,ClassicalGSG DB3,logp_DB3,Empirical,SM29,1.19,0.0,1.61,0.03,-0.42000000000000015,0.43 -269,ClassicalGSG DB3,logp_DB3,Empirical,SM30,2.76,0.0,2.76,0.19,0.0,0.65 -270,ClassicalGSG DB3,logp_DB3,Empirical,SM31,2.09,0.0,1.96,0.14,0.1299999999999999,0.45 -271,ClassicalGSG DB3,logp_DB3,Empirical,SM32,3.63,0.0,2.44,0.17,1.19,0.73 -272,ClassicalGSG DB3,logp_DB3,Empirical,SM33,4.26,0.0,2.96,0.21,1.2999999999999998,0.56 -273,ClassicalGSG DB3,logp_DB3,Empirical,SM34,3.83,0.0,2.83,0.2,1.0,0.81 -274,ClassicalGSG DB3,logp_DB3,Empirical,SM35,1.03,0.0,0.88,0.02,0.15000000000000002,0.37 -275,ClassicalGSG DB3,logp_DB3,Empirical,SM36,2.32,0.0,0.76,0.05,1.5599999999999998,0.62 -276,ClassicalGSG DB3,logp_DB3,Empirical,SM37,1.38,0.0,1.45,0.1,-0.07000000000000006,0.55 -277,ClassicalGSG DB3,logp_DB3,Empirical,SM38,0.89,0.0,1.03,0.07,-0.14,0.33 -278,ClassicalGSG DB3,logp_DB3,Empirical,SM39,1.59,0.0,1.89,0.13,-0.2999999999999998,0.19 -279,ClassicalGSG DB3,logp_DB3,Empirical,SM40,1.17,0.0,1.83,0.05,-0.6600000000000001,0.17 -280,ClassicalGSG DB3,logp_DB3,Empirical,SM41,1.06,0.0,0.58,0.02,0.4800000000000001,0.38 -281,ClassicalGSG DB3,logp_DB3,Empirical,SM42,3.01,0.0,1.76,0.03,1.2499999999999998,0.67 -282,ClassicalGSG DB3,logp_DB3,Empirical,SM43,2.19,0.0,0.85,0.01,1.3399999999999999,0.38 -283,ClassicalGSG DB3,logp_DB3,Empirical,SM44,0.35,0.0,1.16,0.03,-0.8099999999999999,0.27 -284,ClassicalGSG DB3,logp_DB3,Empirical,SM45,2.0,0.0,2.55,0.04,-0.5499999999999998,0.27 -285,ClassicalGSG DB3,logp_DB3,Empirical,SM46,0.82,0.0,1.72,0.01,-0.9,0.3 -286,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM25,1.16,0.0,2.67,0.01,-1.51,0.6 -287,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM26,1.02,0.0,1.04,0.01,-0.020000000000000018,0.6 -288,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM27,1.3,0.0,1.56,0.11,-0.26,0.6 -289,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM28,1.02,0.0,1.18,0.08,-0.15999999999999992,0.6 -290,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM29,1.0,0.0,1.61,0.03,-0.6100000000000001,0.6 -291,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM30,2.22,0.0,2.76,0.19,-0.5399999999999996,0.6 -292,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM31,1.06,0.0,1.96,0.14,-0.8999999999999999,0.6 -293,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM32,2.12,0.0,2.44,0.17,-0.31999999999999984,0.6 -294,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM33,3.53,0.0,2.96,0.21,0.5699999999999998,0.6 -295,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM34,2.05,0.0,2.83,0.2,-0.7800000000000002,0.6 -296,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM35,0.78,0.0,0.88,0.02,-0.09999999999999998,0.6 -297,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM36,1.59,0.0,0.76,0.05,0.8300000000000001,0.6 -298,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM37,0.35,0.0,1.45,0.1,-1.1,0.6 -299,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM38,-0.48,0.0,1.03,0.07,-1.51,0.6 -300,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM39,0.82,0.0,1.89,0.13,-1.0699999999999998,0.6 -301,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM40,-0.35,0.0,1.83,0.05,-2.18,0.6 -302,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM41,0.44,0.0,0.58,0.02,-0.13999999999999996,0.6 -303,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM42,1.81,0.0,1.76,0.03,0.050000000000000044,0.6 -304,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM43,0.21,0.0,0.85,0.01,-0.64,0.6 -305,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM44,-0.07,0.0,1.16,0.03,-1.23,0.6 -306,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM45,1.44,0.0,2.55,0.04,-1.1099999999999999,0.6 -307,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM46,0.17,0.0,1.72,0.01,-1.55,0.6 -308,GROVER,logP-dddc-2,Empirical,SM25,2.32,0.19,2.67,0.01,-0.3500000000000001,0.41 -309,GROVER,logP-dddc-2,Empirical,SM26,1.06,0.19,1.04,0.01,0.020000000000000018,0.41 -310,GROVER,logP-dddc-2,Empirical,SM27,1.54,0.24,1.56,0.11,-0.020000000000000018,0.41 -311,GROVER,logP-dddc-2,Empirical,SM28,1.44,0.24,1.18,0.08,0.26,0.41 -312,GROVER,logP-dddc-2,Empirical,SM29,1.52,0.31,1.61,0.03,-0.09000000000000008,0.41 -313,GROVER,logP-dddc-2,Empirical,SM30,2.81,0.31,2.76,0.19,0.050000000000000266,0.41 -314,GROVER,logP-dddc-2,Empirical,SM31,1.68,0.28,1.96,0.14,-0.28,0.41 -315,GROVER,logP-dddc-2,Empirical,SM32,2.24,0.41,2.44,0.17,-0.19999999999999973,0.41 -316,GROVER,logP-dddc-2,Empirical,SM33,3.58,0.38,2.96,0.21,0.6200000000000001,0.41 -317,GROVER,logP-dddc-2,Empirical,SM34,2.36,0.29,2.83,0.2,-0.4700000000000002,0.41 -318,GROVER,logP-dddc-2,Empirical,SM35,1.46,0.61,0.88,0.02,0.58,0.41 -319,GROVER,logP-dddc-2,Empirical,SM36,2.81,0.75,0.76,0.05,2.05,0.41 -320,GROVER,logP-dddc-2,Empirical,SM37,1.56,0.37,1.45,0.1,0.1100000000000001,0.41 -321,GROVER,logP-dddc-2,Empirical,SM38,0.98,0.25,1.03,0.07,-0.050000000000000044,0.41 -322,GROVER,logP-dddc-2,Empirical,SM39,2.46,0.41,1.89,0.13,0.5700000000000001,0.41 -323,GROVER,logP-dddc-2,Empirical,SM40,1.28,0.37,1.83,0.05,-0.55,0.41 -324,GROVER,logP-dddc-2,Empirical,SM41,1.61,0.17,0.58,0.02,1.0300000000000002,0.41 -325,GROVER,logP-dddc-2,Empirical,SM42,3.02,0.2,1.76,0.03,1.26,0.41 -326,GROVER,logP-dddc-2,Empirical,SM43,1.97,0.36,0.85,0.01,1.12,0.41 -327,GROVER,logP-dddc-2,Empirical,SM44,0.95,0.19,1.16,0.03,-0.20999999999999996,0.41 -328,GROVER,logP-dddc-2,Empirical,SM45,2.15,0.3,2.55,0.04,-0.3999999999999999,0.41 -329,GROVER,logP-dddc-2,Empirical,SM46,1.28,0.31,1.72,0.01,-0.43999999999999995,0.41 -330,ClassicalGSG DB2,logp_DB2,Empirical,SM25,2.44,0.0,2.67,0.01,-0.22999999999999998,0.19 -331,ClassicalGSG DB2,logp_DB2,Empirical,SM26,0.97,0.0,1.04,0.01,-0.07000000000000006,0.15 -332,ClassicalGSG DB2,logp_DB2,Empirical,SM27,1.17,0.0,1.56,0.11,-0.3900000000000001,0.46 -333,ClassicalGSG DB2,logp_DB2,Empirical,SM28,1.1,0.0,1.18,0.08,-0.07999999999999985,0.33 -334,ClassicalGSG DB2,logp_DB2,Empirical,SM29,1.22,0.0,1.61,0.03,-0.3900000000000001,0.43 -335,ClassicalGSG DB2,logp_DB2,Empirical,SM30,2.21,0.0,2.76,0.19,-0.5499999999999998,0.65 -336,ClassicalGSG DB2,logp_DB2,Empirical,SM31,1.69,0.0,1.96,0.14,-0.27,0.45 -337,ClassicalGSG DB2,logp_DB2,Empirical,SM32,2.6,0.0,2.44,0.17,0.16000000000000014,0.73 -338,ClassicalGSG DB2,logp_DB2,Empirical,SM33,3.23,0.0,2.96,0.21,0.27,0.56 -339,ClassicalGSG DB2,logp_DB2,Empirical,SM34,2.9,0.0,2.83,0.2,0.06999999999999984,0.81 -340,ClassicalGSG DB2,logp_DB2,Empirical,SM35,0.8,0.0,0.88,0.02,-0.07999999999999996,0.37 -341,ClassicalGSG DB2,logp_DB2,Empirical,SM36,1.91,0.0,0.76,0.05,1.15,0.62 -342,ClassicalGSG DB2,logp_DB2,Empirical,SM37,1.16,0.0,1.45,0.1,-0.29000000000000004,0.55 -343,ClassicalGSG DB2,logp_DB2,Empirical,SM38,0.79,0.0,1.03,0.07,-0.24,0.33 -344,ClassicalGSG DB2,logp_DB2,Empirical,SM39,1.59,0.0,1.89,0.13,-0.2999999999999998,0.19 -345,ClassicalGSG DB2,logp_DB2,Empirical,SM40,1.04,0.0,1.83,0.05,-0.79,0.17 -346,ClassicalGSG DB2,logp_DB2,Empirical,SM41,1.81,0.0,0.58,0.02,1.23,0.38 -347,ClassicalGSG DB2,logp_DB2,Empirical,SM42,2.55,0.0,1.76,0.03,0.7899999999999998,0.67 -348,ClassicalGSG DB2,logp_DB2,Empirical,SM43,1.48,0.0,0.85,0.01,0.63,0.38 -349,ClassicalGSG DB2,logp_DB2,Empirical,SM44,0.82,0.0,1.16,0.03,-0.33999999999999997,0.27 -350,ClassicalGSG DB2,logp_DB2,Empirical,SM45,2.01,0.0,2.55,0.04,-0.54,0.27 -351,ClassicalGSG DB2,logp_DB2,Empirical,SM46,0.96,0.0,1.72,0.01,-0.76,0.3 -352,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM25,3.49,0.33,2.67,0.01,0.8200000000000003,1.5 -353,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM26,1.17,0.2,1.04,0.01,0.1299999999999999,1.5 -354,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM27,2.81,0.35,1.56,0.11,1.25,1.5 -355,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM28,2.26,0.34,1.18,0.08,1.0799999999999998,1.5 -356,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM29,2.33,0.24,1.61,0.03,0.72,1.5 -357,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM30,3.89,0.42,2.76,0.19,1.1300000000000003,1.5 -358,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM31,3.18,0.25,1.96,0.14,1.2200000000000002,1.5 -359,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM32,3.35,0.24,2.44,0.17,0.9100000000000001,1.5 -360,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM33,4.13,0.24,2.96,0.21,1.17,1.5 -361,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM34,3.74,0.32,2.83,0.2,0.9100000000000001,1.5 -362,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM35,1.79,0.49,0.88,0.02,0.91,1.5 -363,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM36,3.61,0.47,0.76,0.05,2.8499999999999996,1.5 -364,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM37,2.77,0.42,1.45,0.1,1.32,1.5 -365,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM38,1.9,0.53,1.03,0.07,0.8699999999999999,1.5 -366,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM39,3.71,0.54,1.89,0.13,1.82,1.5 -367,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM40,3.5,0.49,1.83,0.05,1.67,1.5 -368,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM41,2.47,0.38,0.58,0.02,1.8900000000000001,1.5 -369,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM42,4.22,0.28,1.76,0.03,2.46,1.5 -370,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM43,2.87,0.24,0.85,0.01,2.02,1.5 -371,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM44,2.28,0.25,1.16,0.03,1.1199999999999999,1.5 -372,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM45,3.6,0.28,2.55,0.04,1.0500000000000003,1.5 -373,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM46,3.01,0.19,1.72,0.01,1.2899999999999998,1.5 -374,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM25,1.88,0.0,2.67,0.01,-0.79,1.06 -375,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM26,-0.21,0.0,1.04,0.01,-1.25,1.06 -376,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM27,1.75,0.0,1.56,0.11,0.18999999999999995,1.06 -377,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM28,0.83,0.0,1.18,0.08,-0.35,1.06 -378,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM29,1.23,0.0,1.61,0.03,-0.3800000000000001,1.06 -379,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM30,3.53,0.0,2.76,0.19,0.77,1.06 -380,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM31,1.61,0.0,1.96,0.14,-0.34999999999999987,1.06 -381,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM32,1.63,0.0,2.44,0.17,-0.81,1.06 -382,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM33,4.27,0.0,2.96,0.21,1.3099999999999996,1.06 -383,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM34,2.39,0.0,2.83,0.2,-0.43999999999999995,1.06 -384,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM35,0.77,0.0,0.88,0.02,-0.10999999999999999,1.06 -385,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM36,3.74,0.0,0.76,0.05,2.9800000000000004,1.06 -386,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM37,1.88,0.0,1.45,0.1,0.42999999999999994,1.06 -387,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM38,0.48,0.0,1.03,0.07,-0.55,1.06 -388,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM39,2.47,0.0,1.89,0.13,0.5800000000000003,1.06 -389,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM40,1.42,0.0,1.83,0.05,-0.41000000000000014,1.06 -390,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM41,0.87,0.0,0.58,0.02,0.29000000000000004,1.06 -391,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM42,3.74,0.0,1.76,0.03,1.9800000000000002,1.06 -392,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM43,1.85,0.0,0.85,0.01,1.0,1.06 -393,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM44,-0.16,0.0,1.16,0.03,-1.3199999999999998,1.06 -394,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM45,2.03,0.0,2.55,0.04,-0.52,1.06 -395,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM46,0.95,0.0,1.72,0.01,-0.77,1.06 -396,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM25,1.91,0.0,2.67,0.01,-0.76,0.69 -397,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM26,0.83,0.0,1.04,0.01,-0.21000000000000008,0.69 -398,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM27,1.09,0.0,1.56,0.11,-0.47,0.69 -399,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM28,1.03,0.0,1.18,0.08,-0.1499999999999999,0.69 -400,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM29,0.79,0.0,1.61,0.03,-0.8200000000000001,0.69 -401,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM30,2.48,0.0,2.76,0.19,-0.2799999999999998,0.69 -402,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM31,1.0,0.0,1.96,0.14,-0.96,0.69 -403,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM32,2.38,0.0,2.44,0.17,-0.06000000000000005,0.69 -404,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM33,4.09,0.0,2.96,0.21,1.13,0.69 -405,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM34,2.42,0.0,2.83,0.2,-0.41000000000000014,0.69 -406,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM35,1.24,0.0,0.88,0.02,0.36,0.69 -407,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM36,2.44,0.0,0.76,0.05,1.68,0.69 -408,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM37,1.03,0.0,1.45,0.1,-0.41999999999999993,0.69 -409,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM38,-0.05,0.0,1.03,0.07,-1.08,0.69 -410,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM39,1.69,0.0,1.89,0.13,-0.19999999999999996,0.69 -411,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM40,0.29,0.0,1.83,0.05,-1.54,0.69 -412,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM41,0.6,0.0,0.58,0.02,0.020000000000000018,0.69 -413,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM42,2.68,0.0,1.76,0.03,0.9200000000000002,0.69 -414,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM43,0.98,0.0,0.85,0.01,0.13,0.69 -415,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM44,-0.1,0.0,1.16,0.03,-1.26,0.69 -416,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM45,2.04,0.0,2.55,0.04,-0.5099999999999998,0.69 -417,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM46,0.47,0.0,1.72,0.01,-1.25,0.69 -418,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM25,4.23,0.01,2.67,0.01,1.5600000000000005,1.05 -419,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM26,2.39,0.01,1.04,0.01,1.35,1.05 -420,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM27,2.21,0.01,1.56,0.11,0.6499999999999999,1.05 -421,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM28,2.18,0.01,1.18,0.08,1.0000000000000002,1.05 -422,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM29,2.07,0.01,1.61,0.03,0.45999999999999974,1.05 -423,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM30,3.78,0.01,2.76,0.19,1.02,1.05 -424,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM31,3.27,0.01,1.96,0.14,1.31,1.05 -425,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM32,2.59,0.01,2.44,0.17,0.1499999999999999,1.05 -426,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM33,5.27,0.01,2.96,0.21,2.3099999999999996,1.05 -427,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM34,5.27,0.01,2.83,0.2,2.4399999999999995,1.05 -428,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM35,0.95,0.01,0.88,0.02,0.06999999999999995,1.05 -429,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM36,2.59,0.01,0.76,0.05,1.8299999999999998,1.05 -430,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM37,2.14,0.01,1.45,0.1,0.6900000000000002,1.05 -431,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM38,2.3,0.01,1.03,0.07,1.2699999999999998,1.05 -432,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM39,4.16,0.01,1.89,0.13,2.2700000000000005,1.05 -433,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM40,3.61,0.01,1.83,0.05,1.7799999999999998,1.05 -434,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM41,3.31,0.01,0.58,0.02,2.73,1.05 -435,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM42,6.26,0.01,1.76,0.03,4.5,1.05 -436,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM43,4.27,0.01,0.85,0.01,3.4199999999999995,1.05 -437,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM44,1.62,0.01,1.16,0.03,0.4600000000000002,1.05 -438,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM45,3.17,0.01,2.55,0.04,0.6200000000000001,1.05 -439,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM46,2.56,0.01,1.72,0.01,0.8400000000000001,1.05 -440,ClassicalGSG DB4,logp_DB4,Empirical,SM25,2.4,0.0,2.67,0.01,-0.27,0.19 -441,ClassicalGSG DB4,logp_DB4,Empirical,SM26,0.8,0.0,1.04,0.01,-0.24,0.15 -442,ClassicalGSG DB4,logp_DB4,Empirical,SM27,0.44,0.0,1.56,0.11,-1.12,0.46 -443,ClassicalGSG DB4,logp_DB4,Empirical,SM28,1.08,0.0,1.18,0.08,-0.09999999999999987,0.33 -444,ClassicalGSG DB4,logp_DB4,Empirical,SM29,0.56,0.0,1.61,0.03,-1.05,0.43 -445,ClassicalGSG DB4,logp_DB4,Empirical,SM30,1.45,0.0,2.76,0.19,-1.3099999999999998,0.65 -446,ClassicalGSG DB4,logp_DB4,Empirical,SM31,1.19,0.0,1.96,0.14,-0.77,0.45 -447,ClassicalGSG DB4,logp_DB4,Empirical,SM32,2.54,0.0,2.44,0.17,0.10000000000000009,0.73 -448,ClassicalGSG DB4,logp_DB4,Empirical,SM33,3.47,0.0,2.96,0.21,0.5100000000000002,0.56 -449,ClassicalGSG DB4,logp_DB4,Empirical,SM34,3.12,0.0,2.83,0.2,0.29000000000000004,0.81 -450,ClassicalGSG DB4,logp_DB4,Empirical,SM35,0.36,0.0,0.88,0.02,-0.52,0.37 -451,ClassicalGSG DB4,logp_DB4,Empirical,SM36,1.06,0.0,0.76,0.05,0.30000000000000004,0.62 -452,ClassicalGSG DB4,logp_DB4,Empirical,SM37,0.85,0.0,1.45,0.1,-0.6,0.55 -453,ClassicalGSG DB4,logp_DB4,Empirical,SM38,1.02,0.0,1.03,0.07,-0.010000000000000009,0.33 -454,ClassicalGSG DB4,logp_DB4,Empirical,SM39,1.57,0.0,1.89,0.13,-0.31999999999999984,0.19 -455,ClassicalGSG DB4,logp_DB4,Empirical,SM40,1.34,0.0,1.83,0.05,-0.49,0.17 -456,ClassicalGSG DB4,logp_DB4,Empirical,SM41,1.48,0.0,0.58,0.02,0.9,0.38 -457,ClassicalGSG DB4,logp_DB4,Empirical,SM42,2.21,0.0,1.76,0.03,0.44999999999999996,0.67 -458,ClassicalGSG DB4,logp_DB4,Empirical,SM43,1.56,0.0,0.85,0.01,0.7100000000000001,0.38 -459,ClassicalGSG DB4,logp_DB4,Empirical,SM44,0.66,0.0,1.16,0.03,-0.4999999999999999,0.27 -460,ClassicalGSG DB4,logp_DB4,Empirical,SM45,1.85,0.0,2.55,0.04,-0.6999999999999997,0.27 -461,ClassicalGSG DB4,logp_DB4,Empirical,SM46,0.89,0.0,1.72,0.01,-0.83,0.3 -462,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM25,0.66,0.0,2.67,0.01,-2.01,1.47 -463,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM26,-0.06,0.0,1.04,0.01,-1.1,1.47 -464,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM27,-0.06,0.0,1.56,0.11,-1.62,1.47 -465,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM28,-0.43,0.0,1.18,0.08,-1.6099999999999999,1.47 -466,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM29,-0.44,0.0,1.61,0.03,-2.0500000000000003,1.47 -467,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM30,1.36,0.0,2.76,0.19,-1.3999999999999997,1.47 -468,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM31,0.19,0.0,1.96,0.14,-1.77,1.47 -469,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM32,1.11,0.0,2.44,0.17,-1.3299999999999998,1.47 -470,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM33,2.79,0.0,2.96,0.21,-0.16999999999999993,1.47 -471,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM34,1.51,0.0,2.83,0.2,-1.32,1.47 -472,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM35,-0.33,0.0,0.88,0.02,-1.21,1.47 -473,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM36,0.2,0.0,0.76,0.05,-0.56,1.47 -474,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM37,-0.58,0.0,1.45,0.1,-2.03,1.47 -475,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM38,-2.18,0.0,1.03,0.07,-3.21,1.47 -476,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM39,-0.57,0.0,1.89,0.13,-2.46,1.47 -477,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM40,-1.39,0.0,1.83,0.05,-3.2199999999999998,1.47 -478,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM41,-0.82,0.0,0.58,0.02,-1.4,1.47 -479,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM42,1.02,0.0,1.76,0.03,-0.74,1.47 -480,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM43,-0.1,0.0,0.85,0.01,-0.95,1.47 -481,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM44,-1.99,0.0,1.16,0.03,-3.15,1.47 -482,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM45,-0.15,0.0,2.55,0.04,-2.6999999999999997,1.47 -483,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM46,-1.07,0.0,1.72,0.01,-2.79,1.47 -484,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM25,-1.54,0.0,2.67,0.01,-4.21,0.0 -485,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM26,-0.11,0.0,1.04,0.01,-1.1500000000000001,0.0 -486,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM27,-0.47,0.0,1.56,0.11,-2.0300000000000002,0.0 -487,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM28,0.23,0.0,1.18,0.08,-0.95,0.0 -488,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM29,-0.18,0.0,1.61,0.03,-1.79,0.0 -489,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM30,-1.73,0.0,2.76,0.19,-4.49,0.0 -490,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM31,-0.94,0.0,1.96,0.14,-2.9,0.0 -491,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM32,-1.5,0.0,2.44,0.17,-3.94,0.0 -492,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM33,-3.12,0.0,2.96,0.21,-6.08,0.0 -493,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM34,-2.18,0.0,2.83,0.2,-5.01,0.0 -494,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM35,0.69,0.0,0.88,0.02,-0.19000000000000006,0.0 -495,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM36,-0.58,0.0,0.76,0.05,-1.3399999999999999,0.0 -496,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical 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(MM),SM41,2.15,0.22,0.58,0.02,1.5699999999999998,1.5 +171,MD (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_OPLS-AA,Physical (MM),SM42,4.75,0.38,1.76,0.03,2.99,1.5 +172,MD (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_OPLS-AA,Physical (MM),SM43,4.91,0.35,0.85,0.01,4.0600000000000005,1.5 +173,MD (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_OPLS-AA,Physical (MM),SM44,2.65,0.21,1.16,0.03,1.49,1.5 +174,MD (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_OPLS-AA,Physical (MM),SM45,5.58,0.19,2.55,0.04,3.0300000000000002,1.5 +175,MD (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_OPLS-AA,Physical (MM),SM46,5.09,0.24,1.72,0.01,3.37,1.5 +176,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM25,-2.92,0.11,2.67,0.01,-5.59,0.42 +177,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM26,-1.12,0.02,1.04,0.01,-2.16,0.42 +178,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM27,-1.04,0.57,1.56,0.11,-2.6,0.42 +179,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM28,-0.73,0.44,1.18,0.08,-1.91,0.42 +180,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM29,-0.84,0.46,1.61,0.03,-2.45,0.42 +181,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM30,-2.63,0.15,2.76,0.19,-5.39,0.42 +182,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM31,-1.43,0.4,1.96,0.14,-3.3899999999999997,0.42 +183,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM32,-1.58,0.51,2.44,0.17,-4.02,0.42 +184,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM33,-3.24,0.15,2.96,0.21,-6.2,0.42 +185,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM34,-2.1,0.08,2.83,0.2,-4.93,0.42 +186,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM35,-0.56,0.35,0.88,0.02,-1.44,0.42 +187,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM36,-1.93,0.25,0.76,0.05,-2.69,0.42 +188,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM37,-0.97,0.25,1.45,0.1,-2.42,0.42 +189,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM38,-0.45,0.43,1.03,0.07,-1.48,0.42 +190,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM39,-1.81,0.54,1.89,0.13,-3.7,0.42 +191,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM40,-0.76,0.52,1.83,0.05,-2.59,0.42 +192,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM41,-1.8,0.01,0.58,0.02,-2.38,0.42 +193,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM42,-3.14,0.23,1.76,0.03,-4.9,0.42 +194,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM43,-1.76,0.12,0.85,0.01,-2.61,0.42 +195,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM44,-1.21,0.34,1.16,0.03,-2.37,0.42 +196,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM45,-2.75,0.33,2.55,0.04,-5.3,0.42 +197,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM46,-1.69,0.18,1.72,0.01,-3.41,0.42 +198,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM25,2.92,0.0,2.67,0.01,0.25,0.0 +199,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM26,0.78,0.0,1.04,0.01,-0.26,0.0 +200,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM27,0.83,0.0,1.56,0.11,-0.7300000000000001,0.0 +201,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM28,0.1,0.0,1.18,0.08,-1.0799999999999998,0.0 +202,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM29,0.76,0.0,1.61,0.03,-0.8500000000000001,0.0 +203,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM30,2.81,0.0,2.76,0.19,0.050000000000000266,0.0 +204,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM31,0.89,0.0,1.96,0.14,-1.0699999999999998,0.0 +205,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM32,1.34,0.0,2.44,0.17,-1.0999999999999999,0.0 +206,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM33,3.4,0.0,2.96,0.21,0.43999999999999995,0.0 +207,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM34,1.47,0.0,2.83,0.2,-1.36,0.0 +208,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM35,-0.43,0.0,0.88,0.02,-1.31,0.0 +209,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM36,1.62,0.0,0.76,0.05,0.8600000000000001,0.0 +210,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM37,-0.3,0.0,1.45,0.1,-1.75,0.0 +211,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM38,-0.24,0.0,1.03,0.07,-1.27,0.0 +212,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM39,1.81,0.0,1.89,0.13,-0.07999999999999985,0.0 +213,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM40,-0.11,0.0,1.83,0.05,-1.9400000000000002,0.0 +214,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM41,1.21,0.0,0.58,0.02,0.63,0.0 +215,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM42,3.26,0.0,1.76,0.03,1.4999999999999998,0.0 +216,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM43,1.33,0.0,0.85,0.01,0.4800000000000001,0.0 +217,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM44,0.57,0.0,1.16,0.03,-0.59,0.0 +218,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM45,2.63,0.0,2.55,0.04,0.08000000000000007,0.0 +219,REF1 ChemAxon,REF00-logP-DanielleBergazin-1,Empirical,SM46,0.7,0.0,1.72,0.01,-1.02,0.0 +220,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM25,1.6,0.0,2.67,0.01,-1.0699999999999998,0.6 +221,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM26,1.28,0.0,1.04,0.01,0.24,0.6 +222,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM27,1.67,0.0,1.56,0.11,0.10999999999999988,0.6 +223,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM28,1.44,0.0,1.18,0.08,0.26,0.6 +224,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM29,1.36,0.0,1.61,0.03,-0.25,0.6 +225,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM30,2.69,0.0,2.76,0.19,-0.06999999999999984,0.6 +226,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM31,1.5,0.0,1.96,0.14,-0.45999999999999996,0.6 +227,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM32,2.47,0.0,2.44,0.17,0.03000000000000025,0.6 +228,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM33,3.95,0.0,2.96,0.21,0.9900000000000002,0.6 +229,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM34,2.54,0.0,2.83,0.2,-0.29000000000000004,0.6 +230,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM35,1.08,0.0,0.88,0.02,0.20000000000000007,0.6 +231,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM36,2.28,0.0,0.76,0.05,1.5199999999999998,0.6 +232,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM37,1.22,0.0,1.45,0.1,-0.22999999999999998,0.6 +233,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM38,0.32,0.0,1.03,0.07,-0.71,0.6 +234,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM39,1.71,0.0,1.89,0.13,-0.17999999999999994,0.6 +235,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM40,0.48,0.0,1.83,0.05,-1.35,0.6 +236,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM41,0.75,0.0,0.58,0.02,0.17000000000000004,0.6 +237,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM42,2.04,0.0,1.76,0.03,0.28,0.6 +238,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM43,0.92,0.0,0.85,0.01,0.07000000000000006,0.6 +239,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM44,0.29,0.0,1.16,0.03,-0.8699999999999999,0.6 +240,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM45,1.83,0.0,2.55,0.04,-0.7199999999999998,0.6 +241,TFE-SM8-vacuum-opt,logP_RodriguezPaluch_SM8_1,Physical (QM),SM46,0.67,0.0,1.72,0.01,-1.0499999999999998,0.6 +242,TFE_Attentive_FP,logP-dddc-1,Empirical,SM25,2.21,0.08,2.67,0.01,-0.45999999999999996,0.5 +243,TFE_Attentive_FP,logP-dddc-1,Empirical,SM26,0.86,0.08,1.04,0.01,-0.18000000000000005,0.5 +244,TFE_Attentive_FP,logP-dddc-1,Empirical,SM27,1.46,0.12,1.56,0.11,-0.10000000000000009,0.5 +245,TFE_Attentive_FP,logP-dddc-1,Empirical,SM28,1.0,0.28,1.18,0.08,-0.17999999999999994,0.5 +246,TFE_Attentive_FP,logP-dddc-1,Empirical,SM29,1.42,0.05,1.61,0.03,-0.19000000000000017,0.5 +247,TFE_Attentive_FP,logP-dddc-1,Empirical,SM30,2.62,0.07,2.76,0.19,-0.13999999999999968,0.5 +248,TFE_Attentive_FP,logP-dddc-1,Empirical,SM31,1.88,0.23,1.96,0.14,-0.08000000000000007,0.5 +249,TFE_Attentive_FP,logP-dddc-1,Empirical,SM32,1.9,0.15,2.44,0.17,-0.54,0.5 +250,TFE_Attentive_FP,logP-dddc-1,Empirical,SM33,3.34,0.1,2.96,0.21,0.3799999999999999,0.5 +251,TFE_Attentive_FP,logP-dddc-1,Empirical,SM34,2.32,0.2,2.83,0.2,-0.5100000000000002,0.5 +252,TFE_Attentive_FP,logP-dddc-1,Empirical,SM35,1.44,0.12,0.88,0.02,0.5599999999999999,0.5 +253,TFE_Attentive_FP,logP-dddc-1,Empirical,SM36,2.83,0.36,0.76,0.05,2.0700000000000003,0.5 +254,TFE_Attentive_FP,logP-dddc-1,Empirical,SM37,1.93,0.44,1.45,0.1,0.48,0.5 +255,TFE_Attentive_FP,logP-dddc-1,Empirical,SM38,0.81,0.02,1.03,0.07,-0.21999999999999997,0.5 +256,TFE_Attentive_FP,logP-dddc-1,Empirical,SM39,2.05,0.09,1.89,0.13,0.15999999999999992,0.5 +257,TFE_Attentive_FP,logP-dddc-1,Empirical,SM40,1.26,0.37,1.83,0.05,-0.5700000000000001,0.5 +258,TFE_Attentive_FP,logP-dddc-1,Empirical,SM41,2.04,0.08,0.58,0.02,1.46,0.5 +259,TFE_Attentive_FP,logP-dddc-1,Empirical,SM42,3.32,0.0,1.76,0.03,1.5599999999999998,0.5 +260,TFE_Attentive_FP,logP-dddc-1,Empirical,SM43,2.44,0.32,0.85,0.01,1.5899999999999999,0.5 +261,TFE_Attentive_FP,logP-dddc-1,Empirical,SM44,0.79,0.31,1.16,0.03,-0.3699999999999999,0.5 +262,TFE_Attentive_FP,logP-dddc-1,Empirical,SM45,2.13,0.1,2.55,0.04,-0.41999999999999993,0.5 +263,TFE_Attentive_FP,logP-dddc-1,Empirical,SM46,1.44,0.05,1.72,0.01,-0.28,0.5 +264,ClassicalGSG DB1,logp_DB1,Empirical,SM25,2.23,0.0,2.67,0.01,-0.43999999999999995,0.19 +265,ClassicalGSG DB1,logp_DB1,Empirical,SM26,0.96,0.0,1.04,0.01,-0.08000000000000007,0.15 +266,ClassicalGSG DB1,logp_DB1,Empirical,SM27,1.33,0.0,1.56,0.11,-0.22999999999999998,0.46 +267,ClassicalGSG DB1,logp_DB1,Empirical,SM28,1.41,0.0,1.18,0.08,0.22999999999999998,0.33 +268,ClassicalGSG DB1,logp_DB1,Empirical,SM29,1.4,0.0,1.61,0.03,-0.2100000000000002,0.43 +269,ClassicalGSG DB1,logp_DB1,Empirical,SM30,2.33,0.0,2.76,0.19,-0.4299999999999997,0.65 +270,ClassicalGSG DB1,logp_DB1,Empirical,SM31,1.47,0.0,1.96,0.14,-0.49,0.45 +271,ClassicalGSG DB1,logp_DB1,Empirical,SM32,2.21,0.0,2.44,0.17,-0.22999999999999998,0.73 +272,ClassicalGSG DB1,logp_DB1,Empirical,SM33,3.31,0.0,2.96,0.21,0.3500000000000001,0.56 +273,ClassicalGSG DB1,logp_DB1,Empirical,SM34,2.16,0.0,2.83,0.2,-0.6699999999999999,0.81 +274,ClassicalGSG DB1,logp_DB1,Empirical,SM35,0.45,0.0,0.88,0.02,-0.43,0.37 +275,ClassicalGSG DB1,logp_DB1,Empirical,SM36,1.69,0.0,0.76,0.05,0.9299999999999999,0.62 +276,ClassicalGSG DB1,logp_DB1,Empirical,SM37,0.3,0.0,1.45,0.1,-1.15,0.55 +277,ClassicalGSG DB1,logp_DB1,Empirical,SM38,1.42,0.0,1.03,0.07,0.3899999999999999,0.33 +278,ClassicalGSG DB1,logp_DB1,Empirical,SM39,1.91,0.0,1.89,0.13,0.020000000000000018,0.19 +279,ClassicalGSG DB1,logp_DB1,Empirical,SM40,1.33,0.0,1.83,0.05,-0.5,0.17 +280,ClassicalGSG DB1,logp_DB1,Empirical,SM41,1.61,0.0,0.58,0.02,1.0300000000000002,0.38 +281,ClassicalGSG DB1,logp_DB1,Empirical,SM42,3.53,0.0,1.76,0.03,1.7699999999999998,0.67 +282,ClassicalGSG DB1,logp_DB1,Empirical,SM43,1.85,0.0,0.85,0.01,1.0,0.38 +283,ClassicalGSG DB1,logp_DB1,Empirical,SM44,0.37,0.0,1.16,0.03,-0.7899999999999999,0.27 +284,ClassicalGSG DB1,logp_DB1,Empirical,SM45,1.53,0.0,2.55,0.04,-1.0199999999999998,0.27 +285,ClassicalGSG DB1,logp_DB1,Empirical,SM46,0.4,0.0,1.72,0.01,-1.3199999999999998,0.3 +286,ClassicalGSG DB3,logp_DB3,Empirical,SM25,2.63,0.0,2.67,0.01,-0.040000000000000036,0.19 +287,ClassicalGSG DB3,logp_DB3,Empirical,SM26,0.7,0.0,1.04,0.01,-0.3400000000000001,0.15 +288,ClassicalGSG DB3,logp_DB3,Empirical,SM27,1.07,0.0,1.56,0.11,-0.49,0.46 +289,ClassicalGSG DB3,logp_DB3,Empirical,SM28,0.74,0.0,1.18,0.08,-0.43999999999999995,0.33 +290,ClassicalGSG DB3,logp_DB3,Empirical,SM29,1.19,0.0,1.61,0.03,-0.42000000000000015,0.43 +291,ClassicalGSG DB3,logp_DB3,Empirical,SM30,2.76,0.0,2.76,0.19,0.0,0.65 +292,ClassicalGSG DB3,logp_DB3,Empirical,SM31,2.09,0.0,1.96,0.14,0.1299999999999999,0.45 +293,ClassicalGSG DB3,logp_DB3,Empirical,SM32,3.63,0.0,2.44,0.17,1.19,0.73 +294,ClassicalGSG DB3,logp_DB3,Empirical,SM33,4.26,0.0,2.96,0.21,1.2999999999999998,0.56 +295,ClassicalGSG DB3,logp_DB3,Empirical,SM34,3.83,0.0,2.83,0.2,1.0,0.81 +296,ClassicalGSG DB3,logp_DB3,Empirical,SM35,1.03,0.0,0.88,0.02,0.15000000000000002,0.37 +297,ClassicalGSG DB3,logp_DB3,Empirical,SM36,2.32,0.0,0.76,0.05,1.5599999999999998,0.62 +298,ClassicalGSG DB3,logp_DB3,Empirical,SM37,1.38,0.0,1.45,0.1,-0.07000000000000006,0.55 +299,ClassicalGSG DB3,logp_DB3,Empirical,SM38,0.89,0.0,1.03,0.07,-0.14,0.33 +300,ClassicalGSG DB3,logp_DB3,Empirical,SM39,1.59,0.0,1.89,0.13,-0.2999999999999998,0.19 +301,ClassicalGSG DB3,logp_DB3,Empirical,SM40,1.17,0.0,1.83,0.05,-0.6600000000000001,0.17 +302,ClassicalGSG DB3,logp_DB3,Empirical,SM41,1.06,0.0,0.58,0.02,0.4800000000000001,0.38 +303,ClassicalGSG DB3,logp_DB3,Empirical,SM42,3.01,0.0,1.76,0.03,1.2499999999999998,0.67 +304,ClassicalGSG DB3,logp_DB3,Empirical,SM43,2.19,0.0,0.85,0.01,1.3399999999999999,0.38 +305,ClassicalGSG DB3,logp_DB3,Empirical,SM44,0.35,0.0,1.16,0.03,-0.8099999999999999,0.27 +306,ClassicalGSG DB3,logp_DB3,Empirical,SM45,2.0,0.0,2.55,0.04,-0.5499999999999998,0.27 +307,ClassicalGSG DB3,logp_DB3,Empirical,SM46,0.82,0.0,1.72,0.01,-0.9,0.3 +308,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM25,1.16,0.0,2.67,0.01,-1.51,0.6 +309,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM26,1.02,0.0,1.04,0.01,-0.020000000000000018,0.6 +310,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM27,1.3,0.0,1.56,0.11,-0.26,0.6 +311,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM28,1.02,0.0,1.18,0.08,-0.15999999999999992,0.6 +312,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM29,1.0,0.0,1.61,0.03,-0.6100000000000001,0.6 +313,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM30,2.22,0.0,2.76,0.19,-0.5399999999999996,0.6 +314,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM31,1.06,0.0,1.96,0.14,-0.8999999999999999,0.6 +315,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM32,2.12,0.0,2.44,0.17,-0.31999999999999984,0.6 +316,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM33,3.53,0.0,2.96,0.21,0.5699999999999998,0.6 +317,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM34,2.05,0.0,2.83,0.2,-0.7800000000000002,0.6 +318,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM35,0.78,0.0,0.88,0.02,-0.09999999999999998,0.6 +319,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM36,1.59,0.0,0.76,0.05,0.8300000000000001,0.6 +320,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM37,0.35,0.0,1.45,0.1,-1.1,0.6 +321,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM38,-0.48,0.0,1.03,0.07,-1.51,0.6 +322,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM39,0.82,0.0,1.89,0.13,-1.0699999999999998,0.6 +323,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM40,-0.35,0.0,1.83,0.05,-2.18,0.6 +324,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM41,0.44,0.0,0.58,0.02,-0.13999999999999996,0.6 +325,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM42,1.81,0.0,1.76,0.03,0.050000000000000044,0.6 +326,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM43,0.21,0.0,0.85,0.01,-0.64,0.6 +327,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM44,-0.07,0.0,1.16,0.03,-1.23,0.6 +328,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM45,1.44,0.0,2.55,0.04,-1.1099999999999999,0.6 +329,TFE-SM8-solvent-opt,logP_RodriguezPaluch_SM8_2,Physical (QM),SM46,0.17,0.0,1.72,0.01,-1.55,0.6 +330,GROVER,logP-dddc-2,Empirical,SM25,2.32,0.19,2.67,0.01,-0.3500000000000001,0.41 +331,GROVER,logP-dddc-2,Empirical,SM26,1.06,0.19,1.04,0.01,0.020000000000000018,0.41 +332,GROVER,logP-dddc-2,Empirical,SM27,1.54,0.24,1.56,0.11,-0.020000000000000018,0.41 +333,GROVER,logP-dddc-2,Empirical,SM28,1.44,0.24,1.18,0.08,0.26,0.41 +334,GROVER,logP-dddc-2,Empirical,SM29,1.52,0.31,1.61,0.03,-0.09000000000000008,0.41 +335,GROVER,logP-dddc-2,Empirical,SM30,2.81,0.31,2.76,0.19,0.050000000000000266,0.41 +336,GROVER,logP-dddc-2,Empirical,SM31,1.68,0.28,1.96,0.14,-0.28,0.41 +337,GROVER,logP-dddc-2,Empirical,SM32,2.24,0.41,2.44,0.17,-0.19999999999999973,0.41 +338,GROVER,logP-dddc-2,Empirical,SM33,3.58,0.38,2.96,0.21,0.6200000000000001,0.41 +339,GROVER,logP-dddc-2,Empirical,SM34,2.36,0.29,2.83,0.2,-0.4700000000000002,0.41 +340,GROVER,logP-dddc-2,Empirical,SM35,1.46,0.61,0.88,0.02,0.58,0.41 +341,GROVER,logP-dddc-2,Empirical,SM36,2.81,0.75,0.76,0.05,2.05,0.41 +342,GROVER,logP-dddc-2,Empirical,SM37,1.56,0.37,1.45,0.1,0.1100000000000001,0.41 +343,GROVER,logP-dddc-2,Empirical,SM38,0.98,0.25,1.03,0.07,-0.050000000000000044,0.41 +344,GROVER,logP-dddc-2,Empirical,SM39,2.46,0.41,1.89,0.13,0.5700000000000001,0.41 +345,GROVER,logP-dddc-2,Empirical,SM40,1.28,0.37,1.83,0.05,-0.55,0.41 +346,GROVER,logP-dddc-2,Empirical,SM41,1.61,0.17,0.58,0.02,1.0300000000000002,0.41 +347,GROVER,logP-dddc-2,Empirical,SM42,3.02,0.2,1.76,0.03,1.26,0.41 +348,GROVER,logP-dddc-2,Empirical,SM43,1.97,0.36,0.85,0.01,1.12,0.41 +349,GROVER,logP-dddc-2,Empirical,SM44,0.95,0.19,1.16,0.03,-0.20999999999999996,0.41 +350,GROVER,logP-dddc-2,Empirical,SM45,2.15,0.3,2.55,0.04,-0.3999999999999999,0.41 +351,GROVER,logP-dddc-2,Empirical,SM46,1.28,0.31,1.72,0.01,-0.43999999999999995,0.41 +352,ClassicalGSG DB2,logp_DB2,Empirical,SM25,2.44,0.0,2.67,0.01,-0.22999999999999998,0.19 +353,ClassicalGSG DB2,logp_DB2,Empirical,SM26,0.97,0.0,1.04,0.01,-0.07000000000000006,0.15 +354,ClassicalGSG DB2,logp_DB2,Empirical,SM27,1.17,0.0,1.56,0.11,-0.3900000000000001,0.46 +355,ClassicalGSG DB2,logp_DB2,Empirical,SM28,1.1,0.0,1.18,0.08,-0.07999999999999985,0.33 +356,ClassicalGSG DB2,logp_DB2,Empirical,SM29,1.22,0.0,1.61,0.03,-0.3900000000000001,0.43 +357,ClassicalGSG DB2,logp_DB2,Empirical,SM30,2.21,0.0,2.76,0.19,-0.5499999999999998,0.65 +358,ClassicalGSG DB2,logp_DB2,Empirical,SM31,1.69,0.0,1.96,0.14,-0.27,0.45 +359,ClassicalGSG DB2,logp_DB2,Empirical,SM32,2.6,0.0,2.44,0.17,0.16000000000000014,0.73 +360,ClassicalGSG DB2,logp_DB2,Empirical,SM33,3.23,0.0,2.96,0.21,0.27,0.56 +361,ClassicalGSG DB2,logp_DB2,Empirical,SM34,2.9,0.0,2.83,0.2,0.06999999999999984,0.81 +362,ClassicalGSG DB2,logp_DB2,Empirical,SM35,0.8,0.0,0.88,0.02,-0.07999999999999996,0.37 +363,ClassicalGSG DB2,logp_DB2,Empirical,SM36,1.91,0.0,0.76,0.05,1.15,0.62 +364,ClassicalGSG DB2,logp_DB2,Empirical,SM37,1.16,0.0,1.45,0.1,-0.29000000000000004,0.55 +365,ClassicalGSG DB2,logp_DB2,Empirical,SM38,0.79,0.0,1.03,0.07,-0.24,0.33 +366,ClassicalGSG DB2,logp_DB2,Empirical,SM39,1.59,0.0,1.89,0.13,-0.2999999999999998,0.19 +367,ClassicalGSG DB2,logp_DB2,Empirical,SM40,1.04,0.0,1.83,0.05,-0.79,0.17 +368,ClassicalGSG DB2,logp_DB2,Empirical,SM41,1.81,0.0,0.58,0.02,1.23,0.38 +369,ClassicalGSG DB2,logp_DB2,Empirical,SM42,2.55,0.0,1.76,0.03,0.7899999999999998,0.67 +370,ClassicalGSG DB2,logp_DB2,Empirical,SM43,1.48,0.0,0.85,0.01,0.63,0.38 +371,ClassicalGSG DB2,logp_DB2,Empirical,SM44,0.82,0.0,1.16,0.03,-0.33999999999999997,0.27 +372,ClassicalGSG DB2,logp_DB2,Empirical,SM45,2.01,0.0,2.55,0.04,-0.54,0.27 +373,ClassicalGSG DB2,logp_DB2,Empirical,SM46,0.96,0.0,1.72,0.01,-0.76,0.3 +374,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM25,3.49,0.33,2.67,0.01,0.8200000000000003,1.5 +375,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM26,1.17,0.2,1.04,0.01,0.1299999999999999,1.5 +376,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM27,2.81,0.35,1.56,0.11,1.25,1.5 +377,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM28,2.26,0.34,1.18,0.08,1.0799999999999998,1.5 +378,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM29,2.33,0.24,1.61,0.03,0.72,1.5 +379,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM30,3.89,0.42,2.76,0.19,1.1300000000000003,1.5 +380,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM31,3.18,0.25,1.96,0.14,1.2200000000000002,1.5 +381,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM32,3.35,0.24,2.44,0.17,0.9100000000000001,1.5 +382,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM33,4.13,0.24,2.96,0.21,1.17,1.5 +383,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM34,3.74,0.32,2.83,0.2,0.9100000000000001,1.5 +384,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM35,1.79,0.49,0.88,0.02,0.91,1.5 +385,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM36,3.61,0.47,0.76,0.05,2.8499999999999996,1.5 +386,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM37,2.77,0.42,1.45,0.1,1.32,1.5 +387,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM38,1.9,0.53,1.03,0.07,0.8699999999999999,1.5 +388,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM39,3.71,0.54,1.89,0.13,1.82,1.5 +389,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM40,3.5,0.49,1.83,0.05,1.67,1.5 +390,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM41,2.47,0.38,0.58,0.02,1.8900000000000001,1.5 +391,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM42,4.22,0.28,1.76,0.03,2.46,1.5 +392,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM43,2.87,0.24,0.85,0.01,2.02,1.5 +393,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM44,2.28,0.25,1.16,0.03,1.1199999999999999,1.5 +394,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM45,3.6,0.28,2.55,0.04,1.0500000000000003,1.5 +395,MD (GAFF/TIP3P),logP_prediction_Iorga_Beckstein_GAFF,Physical (MM),SM46,3.01,0.19,1.72,0.01,1.2899999999999998,1.5 +396,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM25,1.88,0.0,2.67,0.01,-0.79,1.06 +397,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM26,-0.21,0.0,1.04,0.01,-1.25,1.06 +398,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM27,1.75,0.0,1.56,0.11,0.18999999999999995,1.06 +399,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM28,0.83,0.0,1.18,0.08,-0.35,1.06 +400,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM29,1.23,0.0,1.61,0.03,-0.3800000000000001,1.06 +401,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM30,3.53,0.0,2.76,0.19,0.77,1.06 +402,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM31,1.61,0.0,1.96,0.14,-0.34999999999999987,1.06 +403,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM32,1.63,0.0,2.44,0.17,-0.81,1.06 +404,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM33,4.27,0.0,2.96,0.21,1.3099999999999996,1.06 +405,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM34,2.39,0.0,2.83,0.2,-0.43999999999999995,1.06 +406,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM35,0.77,0.0,0.88,0.02,-0.10999999999999999,1.06 +407,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM36,3.74,0.0,0.76,0.05,2.9800000000000004,1.06 +408,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM37,1.88,0.0,1.45,0.1,0.42999999999999994,1.06 +409,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM38,0.48,0.0,1.03,0.07,-0.55,1.06 +410,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM39,2.47,0.0,1.89,0.13,0.5800000000000003,1.06 +411,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM40,1.42,0.0,1.83,0.05,-0.41000000000000014,1.06 +412,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM41,0.87,0.0,0.58,0.02,0.29000000000000004,1.06 +413,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM42,3.74,0.0,1.76,0.03,1.9800000000000002,1.06 +414,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM43,1.85,0.0,0.85,0.01,1.0,1.06 +415,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM44,-0.16,0.0,1.16,0.03,-1.3199999999999998,1.06 +416,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM45,2.03,0.0,2.55,0.04,-0.52,1.06 +417,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM46,0.95,0.0,1.72,0.01,-0.77,1.06 +418,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM25,1.91,0.0,2.67,0.01,-0.76,0.69 +419,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM26,0.83,0.0,1.04,0.01,-0.21000000000000008,0.69 +420,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM27,1.09,0.0,1.56,0.11,-0.47,0.69 +421,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM28,1.03,0.0,1.18,0.08,-0.1499999999999999,0.69 +422,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM29,0.79,0.0,1.61,0.03,-0.8200000000000001,0.69 +423,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM30,2.48,0.0,2.76,0.19,-0.2799999999999998,0.69 +424,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM31,1.0,0.0,1.96,0.14,-0.96,0.69 +425,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM32,2.38,0.0,2.44,0.17,-0.06000000000000005,0.69 +426,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM33,4.09,0.0,2.96,0.21,1.13,0.69 +427,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM34,2.42,0.0,2.83,0.2,-0.41000000000000014,0.69 +428,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM35,1.24,0.0,0.88,0.02,0.36,0.69 +429,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM36,2.44,0.0,0.76,0.05,1.68,0.69 +430,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM37,1.03,0.0,1.45,0.1,-0.41999999999999993,0.69 +431,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM38,-0.05,0.0,1.03,0.07,-1.08,0.69 +432,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM39,1.69,0.0,1.89,0.13,-0.19999999999999996,0.69 +433,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM40,0.29,0.0,1.83,0.05,-1.54,0.69 +434,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM41,0.6,0.0,0.58,0.02,0.020000000000000018,0.69 +435,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM42,2.68,0.0,1.76,0.03,0.9200000000000002,0.69 +436,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM43,0.98,0.0,0.85,0.01,0.13,0.69 +437,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM44,-0.1,0.0,1.16,0.03,-1.26,0.69 +438,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM45,2.04,0.0,2.55,0.04,-0.5099999999999998,0.69 +439,TFE-SM12-vacuum-opt,logP_RodriguezPaluch_SM12_1,Physical (QM),SM46,0.47,0.0,1.72,0.01,-1.25,0.69 +440,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM25,4.23,0.01,2.67,0.01,1.5600000000000005,1.05 +441,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM26,2.39,0.01,1.04,0.01,1.35,1.05 +442,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM27,2.21,0.01,1.56,0.11,0.6499999999999999,1.05 +443,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM28,2.18,0.01,1.18,0.08,1.0000000000000002,1.05 +444,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM29,2.07,0.01,1.61,0.03,0.45999999999999974,1.05 +445,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM30,3.78,0.01,2.76,0.19,1.02,1.05 +446,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM31,3.27,0.01,1.96,0.14,1.31,1.05 +447,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM32,2.59,0.01,2.44,0.17,0.1499999999999999,1.05 +448,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM33,5.27,0.01,2.96,0.21,2.3099999999999996,1.05 +449,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM34,5.27,0.01,2.83,0.2,2.4399999999999995,1.05 +450,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM35,0.95,0.01,0.88,0.02,0.06999999999999995,1.05 +451,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM36,2.59,0.01,0.76,0.05,1.8299999999999998,1.05 +452,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM37,2.14,0.01,1.45,0.1,0.6900000000000002,1.05 +453,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM38,2.3,0.01,1.03,0.07,1.2699999999999998,1.05 +454,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM39,4.16,0.01,1.89,0.13,2.2700000000000005,1.05 +455,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM40,3.61,0.01,1.83,0.05,1.7799999999999998,1.05 +456,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM41,3.31,0.01,0.58,0.02,2.73,1.05 +457,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM42,6.26,0.01,1.76,0.03,4.5,1.05 +458,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM43,4.27,0.01,0.85,0.01,3.4199999999999995,1.05 +459,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM44,1.62,0.01,1.16,0.03,0.4600000000000002,1.05 +460,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM45,3.17,0.01,2.55,0.04,0.6200000000000001,1.05 +461,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM46,2.56,0.01,1.72,0.01,0.8400000000000001,1.05 +462,ClassicalGSG DB4,logp_DB4,Empirical,SM25,2.4,0.0,2.67,0.01,-0.27,0.19 +463,ClassicalGSG DB4,logp_DB4,Empirical,SM26,0.8,0.0,1.04,0.01,-0.24,0.15 +464,ClassicalGSG DB4,logp_DB4,Empirical,SM27,0.44,0.0,1.56,0.11,-1.12,0.46 +465,ClassicalGSG DB4,logp_DB4,Empirical,SM28,1.08,0.0,1.18,0.08,-0.09999999999999987,0.33 +466,ClassicalGSG DB4,logp_DB4,Empirical,SM29,0.56,0.0,1.61,0.03,-1.05,0.43 +467,ClassicalGSG DB4,logp_DB4,Empirical,SM30,1.45,0.0,2.76,0.19,-1.3099999999999998,0.65 +468,ClassicalGSG DB4,logp_DB4,Empirical,SM31,1.19,0.0,1.96,0.14,-0.77,0.45 +469,ClassicalGSG DB4,logp_DB4,Empirical,SM32,2.54,0.0,2.44,0.17,0.10000000000000009,0.73 +470,ClassicalGSG DB4,logp_DB4,Empirical,SM33,3.47,0.0,2.96,0.21,0.5100000000000002,0.56 +471,ClassicalGSG DB4,logp_DB4,Empirical,SM34,3.12,0.0,2.83,0.2,0.29000000000000004,0.81 +472,ClassicalGSG DB4,logp_DB4,Empirical,SM35,0.36,0.0,0.88,0.02,-0.52,0.37 +473,ClassicalGSG DB4,logp_DB4,Empirical,SM36,1.06,0.0,0.76,0.05,0.30000000000000004,0.62 +474,ClassicalGSG DB4,logp_DB4,Empirical,SM37,0.85,0.0,1.45,0.1,-0.6,0.55 +475,ClassicalGSG DB4,logp_DB4,Empirical,SM38,1.02,0.0,1.03,0.07,-0.010000000000000009,0.33 +476,ClassicalGSG DB4,logp_DB4,Empirical,SM39,1.57,0.0,1.89,0.13,-0.31999999999999984,0.19 +477,ClassicalGSG DB4,logp_DB4,Empirical,SM40,1.34,0.0,1.83,0.05,-0.49,0.17 +478,ClassicalGSG DB4,logp_DB4,Empirical,SM41,1.48,0.0,0.58,0.02,0.9,0.38 +479,ClassicalGSG DB4,logp_DB4,Empirical,SM42,2.21,0.0,1.76,0.03,0.44999999999999996,0.67 +480,ClassicalGSG DB4,logp_DB4,Empirical,SM43,1.56,0.0,0.85,0.01,0.7100000000000001,0.38 +481,ClassicalGSG DB4,logp_DB4,Empirical,SM44,0.66,0.0,1.16,0.03,-0.4999999999999999,0.27 +482,ClassicalGSG DB4,logp_DB4,Empirical,SM45,1.85,0.0,2.55,0.04,-0.6999999999999997,0.27 +483,ClassicalGSG DB4,logp_DB4,Empirical,SM46,0.89,0.0,1.72,0.01,-0.83,0.3 +484,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM25,0.66,0.0,2.67,0.01,-2.01,1.47 +485,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM26,-0.06,0.0,1.04,0.01,-1.1,1.47 +486,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM27,-0.06,0.0,1.56,0.11,-1.62,1.47 +487,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM28,-0.43,0.0,1.18,0.08,-1.6099999999999999,1.47 +488,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM29,-0.44,0.0,1.61,0.03,-2.0500000000000003,1.47 +489,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM30,1.36,0.0,2.76,0.19,-1.3999999999999997,1.47 +490,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM31,0.19,0.0,1.96,0.14,-1.77,1.47 +491,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM32,1.11,0.0,2.44,0.17,-1.3299999999999998,1.47 +492,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM33,2.79,0.0,2.96,0.21,-0.16999999999999993,1.47 +493,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM34,1.51,0.0,2.83,0.2,-1.32,1.47 +494,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM35,-0.33,0.0,0.88,0.02,-1.21,1.47 +495,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM36,0.2,0.0,0.76,0.05,-0.56,1.47 +496,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM37,-0.58,0.0,1.45,0.1,-2.03,1.47 +497,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM38,-2.18,0.0,1.03,0.07,-3.21,1.47 +498,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM39,-0.57,0.0,1.89,0.13,-2.46,1.47 +499,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM40,-1.39,0.0,1.83,0.05,-3.2199999999999998,1.47 +500,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM41,-0.82,0.0,0.58,0.02,-1.4,1.47 +501,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM42,1.02,0.0,1.76,0.03,-0.74,1.47 +502,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM43,-0.1,0.0,0.85,0.01,-0.95,1.47 +503,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM44,-1.99,0.0,1.16,0.03,-3.15,1.47 +504,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM45,-0.15,0.0,2.55,0.04,-2.6999999999999997,1.47 +505,TFE-SMD-vacuum-opt,logP_RodriguezPaluch_SMD_1,Physical (QM),SM46,-1.07,0.0,1.72,0.01,-2.79,1.47 +506,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM25,-1.54,0.0,2.67,0.01,-4.21,0.0 +507,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM26,-0.11,0.0,1.04,0.01,-1.1500000000000001,0.0 +508,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM27,-0.47,0.0,1.56,0.11,-2.0300000000000002,0.0 +509,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM28,0.23,0.0,1.18,0.08,-0.95,0.0 +510,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM29,-0.18,0.0,1.61,0.03,-1.79,0.0 +511,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM30,-1.73,0.0,2.76,0.19,-4.49,0.0 +512,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM31,-0.94,0.0,1.96,0.14,-2.9,0.0 +513,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM32,-1.5,0.0,2.44,0.17,-3.94,0.0 +514,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM33,-3.12,0.0,2.96,0.21,-6.08,0.0 +515,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM34,-2.18,0.0,2.83,0.2,-5.01,0.0 +516,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM35,0.69,0.0,0.88,0.02,-0.19000000000000006,0.0 +517,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM36,-0.58,0.0,0.76,0.05,-1.3399999999999999,0.0 +518,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM37,-0.78,0.0,1.45,0.1,-2.23,0.0 +519,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM38,1.6,0.0,1.03,0.07,0.5700000000000001,0.0 +520,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM39,-0.47,0.0,1.89,0.13,-2.36,0.0 +521,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM40,0.71,0.0,1.83,0.05,-1.12,0.0 +522,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM41,0.61,0.0,0.58,0.02,0.030000000000000027,0.0 +523,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM42,-1.06,0.0,1.76,0.03,-2.8200000000000003,0.0 +524,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM43,-0.09,0.0,0.85,0.01,-0.94,0.0 +525,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM44,1.53,0.0,1.16,0.03,0.3700000000000001,0.0 +526,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM45,0.26,0.0,2.55,0.04,-2.29,0.0 +527,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM46,0.78,0.0,1.72,0.01,-0.94,0.0 +528,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM25,2.51,0.36,2.67,0.01,-0.16000000000000014,0.5 +529,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM26,0.99,0.0,1.04,0.01,-0.050000000000000044,0.5 +530,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM27,1.59,0.15,1.56,0.11,0.030000000000000027,0.5 +531,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM28,0.84,0.36,1.18,0.08,-0.33999999999999997,0.5 +532,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM29,1.55,0.39,1.61,0.03,-0.06000000000000005,0.5 +533,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM30,2.68,0.43,2.76,0.19,-0.07999999999999963,0.5 +534,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM31,1.91,0.45,1.96,0.14,-0.050000000000000044,0.5 +535,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM32,2.29,0.13,2.44,0.17,-0.1499999999999999,0.5 +536,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM33,3.64,0.27,2.96,0.21,0.6800000000000002,0.5 +537,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM34,2.74,0.28,2.83,0.2,-0.08999999999999986,0.5 +538,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM35,1.46,0.34,0.88,0.02,0.58,0.5 +539,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM36,2.59,0.36,0.76,0.05,1.8299999999999998,0.5 +540,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM37,1.85,0.52,1.45,0.1,0.40000000000000013,0.5 +541,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM38,0.75,0.2,1.03,0.07,-0.28,0.5 +542,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM39,2.02,0.2,1.89,0.13,0.13000000000000012,0.5 +543,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM40,1.09,0.21,1.83,0.05,-0.74,0.5 +544,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM41,1.9,0.0,0.58,0.02,1.3199999999999998,0.5 +545,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM42,3.6,0.0,1.76,0.03,1.84,0.5 +546,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM43,2.41,0.08,0.85,0.01,1.56,0.5 +547,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM44,0.85,0.0,1.16,0.03,-0.30999999999999994,0.5 +548,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM45,2.42,0.1,2.55,0.04,-0.1299999999999999,0.5 +549,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM46,1.28,0.16,1.72,0.01,-0.43999999999999995,0.5 550,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM25,0.43,0.0,2.67,0.01,-2.2399999999999998,1.47 551,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM26,-0.42,0.0,1.04,0.01,-1.46,1.47 552,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM27,0.01,0.0,1.56,0.11,-1.55,1.47 @@ -725,91 +725,69 @@ 723,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM44,-0.99,0.36,1.16,0.03,-2.15,0.44 724,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM45,-1.47,0.32,2.55,0.04,-4.02,0.44 725,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM46,-1.15,0.21,1.72,0.01,-2.87,0.44 -726,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM25,3.89,0.1,2.67,0.01,1.2200000000000002,0.6 -727,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM26,2.04,0.1,1.04,0.01,1.0,0.6 -728,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM27,2.53,0.1,1.56,0.11,0.9699999999999998,0.6 -729,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM28,1.47,0.1,1.18,0.08,0.29000000000000004,0.6 -730,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM29,2.15,0.1,1.61,0.03,0.5399999999999998,0.6 -731,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM30,3.46,0.1,2.76,0.19,0.7000000000000002,0.6 -732,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM31,3.28,0.1,1.96,0.14,1.3199999999999998,0.6 -733,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM32,3.23,0.1,2.44,0.17,0.79,0.6 -734,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM33,5.07,0.1,2.96,0.21,2.1100000000000003,0.6 -735,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM34,4.48,0.1,2.83,0.2,1.6500000000000004,0.6 -736,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM35,1.46,0.1,0.88,0.02,0.58,0.6 -737,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM36,3.12,0.1,0.76,0.05,2.3600000000000003,0.6 -738,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM37,2.54,0.1,1.45,0.1,1.09,0.6 -739,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM38,1.52,0.1,1.03,0.07,0.49,0.6 -740,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM39,2.68,0.1,1.89,0.13,0.7900000000000003,0.6 -741,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM40,2.7,0.1,1.83,0.05,0.8700000000000001,0.6 -742,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM41,2.29,0.1,0.58,0.02,1.71,0.6 -743,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM42,4.3,0.1,1.76,0.03,2.54,0.6 -744,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM43,3.42,0.1,0.85,0.01,2.57,0.6 -745,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM44,1.28,0.1,1.16,0.03,0.1200000000000001,0.6 -746,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM45,2.98,0.1,2.55,0.04,0.43000000000000016,0.6 -747,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM46,2.29,0.1,1.72,0.01,0.5700000000000001,0.6 -748,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM25,1.51,0.74,2.67,0.01,-1.16,1.5 -749,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM26,0.97,0.33,1.04,0.01,-0.07000000000000006,1.5 -750,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM27,-1.52,0.36,1.56,0.11,-3.08,1.5 -751,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM28,1.28,0.5,1.18,0.08,0.10000000000000009,1.5 -752,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM29,-1.81,0.5,1.61,0.03,-3.42,1.5 -753,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM30,-0.57,0.51,2.76,0.19,-3.3299999999999996,1.5 -754,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM31,4.0,0.23,1.96,0.14,2.04,1.5 -755,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM32,0.45,0.38,2.44,0.17,-1.99,1.5 -756,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM33,1.47,0.56,2.96,0.21,-1.49,1.5 -757,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM34,5.8,0.24,2.83,0.2,2.9699999999999998,1.5 -758,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM35,-3.06,0.46,0.88,0.02,-3.94,1.5 -759,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM36,-1.32,0.96,0.76,0.05,-2.08,1.5 -760,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM37,4.22,0.33,1.45,0.1,2.7699999999999996,1.5 -761,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM38,-1.18,0.54,1.03,0.07,-2.21,1.5 -762,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM39,2.51,0.5,1.89,0.13,0.6199999999999999,1.5 -763,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM40,2.54,0.56,1.83,0.05,0.71,1.5 -764,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM41,2.05,0.26,0.58,0.02,1.4699999999999998,1.5 -765,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM42,3.23,0.41,1.76,0.03,1.47,1.5 -766,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM43,4.91,0.35,0.85,0.01,4.0600000000000005,1.5 -767,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM44,1.8,0.27,1.16,0.03,0.6400000000000001,1.5 -768,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM45,3.36,0.46,2.55,0.04,0.81,1.5 -769,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM46,-0.85,0.5,1.72,0.01,-2.57,1.5 -770,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM25,0.43,0.36,2.67,0.01,-2.2399999999999998,0.8 -771,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM26,-0.55,0.36,1.04,0.01,-1.59,0.8 -772,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM27,0.49,0.36,1.56,0.11,-1.07,0.8 -773,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM28,-0.6,0.36,1.18,0.08,-1.7799999999999998,0.8 -774,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM29,-0.51,0.36,1.61,0.03,-2.12,0.8 -775,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM30,0.95,0.36,2.76,0.19,-1.8099999999999998,0.8 -776,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM31,0.58,0.36,1.96,0.14,-1.38,0.8 -777,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM32,1.24,0.36,2.44,0.17,-1.2,0.8 -778,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM33,2.55,0.36,2.96,0.21,-0.41000000000000014,0.8 -779,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM34,1.46,0.36,2.83,0.2,-1.37,0.8 -780,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM35,-0.81,0.36,0.88,0.02,-1.69,0.8 -781,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM36,0.19,0.36,0.76,0.05,-0.5700000000000001,0.8 -782,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM37,-1.62,0.36,1.45,0.1,-3.0700000000000003,0.8 -783,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM38,-2.59,0.36,1.03,0.07,-3.62,0.8 -784,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM39,-0.43,0.36,1.89,0.13,-2.32,0.8 -785,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM40,-1.91,0.36,1.83,0.05,-3.74,0.8 -786,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM41,-1.03,0.36,0.58,0.02,-1.6099999999999999,0.8 -787,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM42,0.24,0.36,1.76,0.03,-1.52,0.8 -788,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM43,-0.2,0.36,0.85,0.01,-1.05,0.8 -789,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM44,-1.63,0.36,1.16,0.03,-2.79,0.8 -790,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM45,-0.5,0.36,2.55,0.04,-3.05,0.8 -791,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM46,-1.8,0.36,1.72,0.01,-3.52,0.8 -792,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM25,-1.46,0.08,2.67,0.01,-4.13,0.35 -793,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM26,-0.53,0.1,1.04,0.01,-1.57,0.35 -794,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM27,-0.73,0.15,1.56,0.11,-2.29,0.35 -795,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM28,-0.81,0.24,1.18,0.08,-1.99,0.35 -796,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM29,-0.6,0.03,1.61,0.03,-2.21,0.35 -797,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM30,-1.25,0.12,2.76,0.19,-4.01,0.35 -798,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM31,-0.55,0.09,1.96,0.14,-2.51,0.35 -799,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM32,-1.04,0.3,2.44,0.17,-3.48,0.35 -800,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM33,-1.66,0.35,2.96,0.21,-4.62,0.35 -801,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM34,-1.06,0.22,2.83,0.2,-3.89,0.35 -802,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM35,-0.42,0.27,0.88,0.02,-1.3,0.35 -803,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM36,-1.17,0.32,0.76,0.05,-1.93,0.35 -804,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM37,-0.48,0.07,1.45,0.1,-1.93,0.35 -805,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM38,-0.56,0.17,1.03,0.07,-1.59,0.35 -806,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM39,-1.2,0.21,1.89,0.13,-3.09,0.35 -807,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM40,-0.54,0.15,1.83,0.05,-2.37,0.35 -808,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM41,-0.78,0.08,0.58,0.02,-1.3599999999999999,0.35 -809,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM42,-1.4,0.24,1.76,0.03,-3.16,0.35 -810,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM43,-0.78,0.04,0.85,0.01,-1.63,0.35 -811,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM44,-0.25,0.07,1.16,0.03,-1.41,0.35 -812,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM45,-0.84,0.02,2.55,0.04,-3.3899999999999997,0.35 -813,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM46,-0.34,0.1,1.72,0.01,-2.06,0.35 +726,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM25,1.51,0.74,2.67,0.01,-1.16,1.5 +727,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM26,0.97,0.33,1.04,0.01,-0.07000000000000006,1.5 +728,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM27,-1.52,0.36,1.56,0.11,-3.08,1.5 +729,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM28,1.28,0.5,1.18,0.08,0.10000000000000009,1.5 +730,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM29,-1.81,0.5,1.61,0.03,-3.42,1.5 +731,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM30,-0.57,0.51,2.76,0.19,-3.3299999999999996,1.5 +732,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM31,4.0,0.23,1.96,0.14,2.04,1.5 +733,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM32,0.45,0.38,2.44,0.17,-1.99,1.5 +734,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM33,1.47,0.56,2.96,0.21,-1.49,1.5 +735,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM34,5.8,0.24,2.83,0.2,2.9699999999999998,1.5 +736,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM35,-3.06,0.46,0.88,0.02,-3.94,1.5 +737,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM36,-1.32,0.96,0.76,0.05,-2.08,1.5 +738,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM37,4.22,0.33,1.45,0.1,2.7699999999999996,1.5 +739,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM38,-1.18,0.54,1.03,0.07,-2.21,1.5 +740,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM39,2.51,0.5,1.89,0.13,0.6199999999999999,1.5 +741,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM40,2.54,0.56,1.83,0.05,0.71,1.5 +742,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM41,2.05,0.26,0.58,0.02,1.4699999999999998,1.5 +743,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM42,3.23,0.41,1.76,0.03,1.47,1.5 +744,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM43,4.91,0.35,0.85,0.01,4.0600000000000005,1.5 +745,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM44,1.8,0.27,1.16,0.03,0.6400000000000001,1.5 +746,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM45,3.36,0.46,2.55,0.04,0.81,1.5 +747,MD LigParGen (OPLS-AA/TIP4P),logP_prediction_Iorga_Beckstein_LigParGen,Physical (MM),SM46,-0.85,0.5,1.72,0.01,-2.57,1.5 +748,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM25,0.43,0.36,2.67,0.01,-2.2399999999999998,0.8 +749,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM26,-0.55,0.36,1.04,0.01,-1.59,0.8 +750,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM27,0.49,0.36,1.56,0.11,-1.07,0.8 +751,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM28,-0.6,0.36,1.18,0.08,-1.7799999999999998,0.8 +752,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM29,-0.51,0.36,1.61,0.03,-2.12,0.8 +753,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM30,0.95,0.36,2.76,0.19,-1.8099999999999998,0.8 +754,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM31,0.58,0.36,1.96,0.14,-1.38,0.8 +755,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM32,1.24,0.36,2.44,0.17,-1.2,0.8 +756,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM33,2.55,0.36,2.96,0.21,-0.41000000000000014,0.8 +757,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM34,1.46,0.36,2.83,0.2,-1.37,0.8 +758,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM35,-0.81,0.36,0.88,0.02,-1.69,0.8 +759,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM36,0.19,0.36,0.76,0.05,-0.5700000000000001,0.8 +760,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM37,-1.62,0.36,1.45,0.1,-3.0700000000000003,0.8 +761,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM38,-2.59,0.36,1.03,0.07,-3.62,0.8 +762,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM39,-0.43,0.36,1.89,0.13,-2.32,0.8 +763,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM40,-1.91,0.36,1.83,0.05,-3.74,0.8 +764,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM41,-1.03,0.36,0.58,0.02,-1.6099999999999999,0.8 +765,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM42,0.24,0.36,1.76,0.03,-1.52,0.8 +766,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM43,-0.2,0.36,0.85,0.01,-1.05,0.8 +767,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM44,-1.63,0.36,1.16,0.03,-2.79,0.8 +768,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM45,-0.5,0.36,2.55,0.04,-3.05,0.8 +769,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM46,-1.8,0.36,1.72,0.01,-3.52,0.8 +770,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM25,-1.46,0.08,2.67,0.01,-4.13,0.35 +771,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM26,-0.53,0.1,1.04,0.01,-1.57,0.35 +772,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM27,-0.73,0.15,1.56,0.11,-2.29,0.35 +773,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM28,-0.81,0.24,1.18,0.08,-1.99,0.35 +774,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM29,-0.6,0.03,1.61,0.03,-2.21,0.35 +775,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM30,-1.25,0.12,2.76,0.19,-4.01,0.35 +776,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM31,-0.55,0.09,1.96,0.14,-2.51,0.35 +777,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM32,-1.04,0.3,2.44,0.17,-3.48,0.35 +778,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM33,-1.66,0.35,2.96,0.21,-4.62,0.35 +779,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM34,-1.06,0.22,2.83,0.2,-3.89,0.35 +780,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM35,-0.42,0.27,0.88,0.02,-1.3,0.35 +781,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM36,-1.17,0.32,0.76,0.05,-1.93,0.35 +782,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM37,-0.48,0.07,1.45,0.1,-1.93,0.35 +783,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM38,-0.56,0.17,1.03,0.07,-1.59,0.35 +784,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM39,-1.2,0.21,1.89,0.13,-3.09,0.35 +785,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM40,-0.54,0.15,1.83,0.05,-2.37,0.35 +786,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM41,-0.78,0.08,0.58,0.02,-1.3599999999999999,0.35 +787,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM42,-1.4,0.24,1.76,0.03,-3.16,0.35 +788,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM43,-0.78,0.04,0.85,0.01,-1.63,0.35 +789,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM44,-0.25,0.07,1.16,0.03,-1.41,0.35 +790,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM45,-0.84,0.02,2.55,0.04,-3.3899999999999997,0.35 +791,Ensemble EPI physprop,logp_ensemble_logp_model2,Empirical,SM46,-0.34,0.1,1.72,0.01,-2.06,0.35 diff --git a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/AbsoluteErrorPlots/COSMO-RS.pdf b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/AbsoluteErrorPlots/COSMO-RS.pdf index 64842960..c22aa8f7 100644 Binary files a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/AbsoluteErrorPlots/COSMO-RS.pdf and b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/AbsoluteErrorPlots/COSMO-RS.pdf differ diff --git a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/AbsoluteErrorPlots/Chemprop.pdf b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/AbsoluteErrorPlots/Chemprop.pdf index 9e853849..95ffa890 100644 Binary files a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/AbsoluteErrorPlots/Chemprop.pdf and 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b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/Empirical/molecular_error_statistics_for_Empirical_methods.csv index e8690ea0..33b52876 100644 --- a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/Empirical/molecular_error_statistics_for_Empirical_methods.csv +++ b/physical_property/logP/analysis/analysis_outputs_ranked_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 -13,SM38,0.7014285714285714,0.19285714285714287,1.3371428571428576,1.0707340606198295,0.21084862545708677,1.6503895644016036 -1,SM26,0.7185714285714286,0.13142857142857148,1.3414285714285714,1.146964939058109,0.16120085075989604,1.6394816253926119 -10,SM35,0.8014285714285715,0.34142857142857147,1.3571428571428572,1.0594135844216568,0.39138946624265997,1.5705367599281828 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a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/Physical_QM/RMSE_vs_molecule_ID_plot.pdf and b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/Physical_QM/RMSE_vs_molecule_ID_plot.pdf differ diff --git a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/Physical_QM/molecular_error_statistics_for_Physical_QM_methods.csv b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/Physical_QM/molecular_error_statistics_for_Physical_QM_methods.csv index 30504b6e..164ca42c 100644 --- a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/Physical_QM/molecular_error_statistics_for_Physical_QM_methods.csv +++ b/physical_property/logP/analysis/analysis_outputs_ranked_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,SM35,0.7183333333333334,0.18833333333333332,1.2516666666666667,1.0028708790268066,0.25797286679028864,1.3981952653331364 -3,SM28,1.0566666666666666,0.5466666666666667,1.5833333333333333,1.23547561691844,0.6263784798346763,1.6641364126777587 -2,SM27,1.0766666666666667,0.62,1.5599999999999998,1.2293494214420895,0.7310950690573695,1.6498787834262247 -4,SM29,1.2766666666666666,0.6683333333333333,1.941666666666667,1.5255053807399914,0.8386993899286362,2.0383244753146315 -1,SM26,1.3,1.1433333333333333,1.4516666666666669,1.3144834219824404,1.1554220008291343,1.4601255653767133 -16,SM41,1.3316666666666668,0.6033333333333334,2.018333333333334,1.6165034281848378,0.9474967018412254,2.15991126360938 -19,SM44,1.3966666666666667,0.46000000000000013,2.4066666666666667,1.8668958192679097,0.6132699242584786,2.6686638354552388 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diff --git a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_MAE_comparison_between_method_categories.pdf b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_MAE_comparison_between_method_categories.pdf index cc23e91f..0bad216b 100644 Binary files a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_MAE_comparison_between_method_categories.pdf and b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_MAE_comparison_between_method_categories.pdf differ diff --git a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_error_distribution_ridge_plot_all_methods.pdf b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_error_distribution_ridge_plot_all_methods.pdf index 6cf79bfa..1835d703 100644 Binary files a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_error_distribution_ridge_plot_all_methods.pdf and b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_error_distribution_ridge_plot_all_methods.pdf differ diff --git a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_error_distribution_ridge_plot_well_performing_methods.pdf b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_error_distribution_ridge_plot_well_performing_methods.pdf index 79fda255..f9f1c708 100644 Binary files a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_error_distribution_ridge_plot_well_performing_methods.pdf and b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_error_distribution_ridge_plot_well_performing_methods.pdf differ diff --git a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_error_statistics.csv b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_error_statistics.csv index b1455f9b..a1a8a040 100644 --- a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/MolecularStatisticsTables/molecular_error_statistics.csv +++ b/physical_property/logP/analysis/analysis_outputs_ranked_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 -10,SM35,0.778125,0.48125000000000007,1.1099999999999999,1.0072828550114412,0.6390569223472976,1.3291115453565214 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a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/MethodCategoryComparison/error_distribution_of_method_categories_ridge_plot.pdf and b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/MethodCategoryComparison/error_distribution_of_method_categories_ridge_plot.pdf differ diff --git a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/MethodCategoryComparison/summary_statistics_of_method_categories_top10.csv b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/MethodCategoryComparison/summary_statistics_of_method_categories_top10.csv index 3bfcf787..3d487c30 100644 --- a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/MethodCategoryComparison/summary_statistics_of_method_categories_top10.csv +++ b/physical_property/logP/analysis/analysis_outputs_ranked_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),1.7037295001406036,0.3258235078278532,1.3831818181818185,0.23873504453180577,0.3301398177161565,0.20886401617366043,0.27896691054543804,0.25165676906071904,3 Empirical,1.3984543826198745,1.2811679426816818,1.19875,1.274275559868955,0.23532016382246318,0.4087597048303777,0.3690278377374883,0.09534302731924797,8 -Physical (QM),1.9161992397530152,0.6443744148131408,1.6243939393939393,0.5816715487572076,0.28083195735309124,0.3915742052402081,0.3933192911361287,0.10140420670887053,6 +Physical (QM),1.8233769773027042,0.7726384819729663,1.5315151515151513,0.708396318703462,0.28083195735309124,0.3915742052402081,0.3934106478004477,0.10150461380684656,6 diff --git a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/MethodCategoryComparison/summary_statistics_of_method_categories_top5.csv b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/MethodCategoryComparison/summary_statistics_of_method_categories_top5.csv index 22c4f59f..a3903fd5 100644 --- a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/MethodCategoryComparison/summary_statistics_of_method_categories_top5.csv +++ b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/MethodCategoryComparison/summary_statistics_of_method_categories_top5.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),1.7037295001406036,0.3258235078278532,1.3831818181818185,0.23873504453180577,0.3301398177161565,0.20886401617366043,0.27896691054543804,0.25165676906071904,3 Empirical,0.6931472069596204,0.08230793367595475,0.49109090909090913,0.056586436478969306,0.47440040371428616,0.0805078180789215,0.42475687035356335,0.05221963418211823,5 -Physical (QM),1.7558996770726218,0.5712296907687678,1.5117272727272728,0.5724717503586334,0.4393847068459248,0.05586268856621927,0.41883076889469273,0.08928745820173387,5 +Physical (QM),1.6445129621322487,0.7115267109252716,1.4002727272727271,0.7057601405811026,0.4393847068459248,0.05586268856621927,0.41894039689187557,0.08939084189704154,5 diff --git a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/RMSE_vs_method_plot.pdf b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/RMSE_vs_method_plot.pdf index 1144c2ad..35d3d2da 100644 Binary files a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/RMSE_vs_method_plot.pdf and 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a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/kendalls_tau_vs_method_plot_for_Physical_QM_category.pdf b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/kendalls_tau_vs_method_plot_for_Physical_QM_category.pdf index 6210f0e6..bfa4f673 100644 Binary files a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/kendalls_tau_vs_method_plot_for_Physical_QM_category.pdf and b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/kendalls_tau_vs_method_plot_for_Physical_QM_category.pdf differ diff --git a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/statistics.csv b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/statistics.csv index 21877163..c96dc587 100644 --- a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/statistics.csv +++ b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/statistics.csv @@ -1,18 +1,18 @@ method name,file name,category,type,RMSE,RMSE_lower_bound,RMSE_upper_bound,MAE,MAE_lower_bound,MAE_upper_bound,ME,ME_lower_bound,ME_upper_bound,R2,R2_lower_bound,R2_upper_bound,m,m_lower_bound,m_upper_bound,kendall_tau,kendall_tau_lower_bound,kendall_tau_upper_bound,ES,ES_lower_bound,ES_upper_bound -TFE MLR,logP-MLRUCR-1,Empirical,Standard,0.5780099086914121,0.33596536618039563,0.8356543435046465,0.41227272727272735,0.2604545454545455,0.6036363636363636,-0.03954545454545457,-0.2972727272727273,0.18227272727272725,0.42942093274977083,0.05795817321555229,0.7968859091654913,0.6046925625090515,0.21060113595197932,0.9559506267638602,0.5608748665171756,0.23182057667122008,0.8253989474550432,1.3753893434112716,1.2586763016182845,1.4489942827083075 -Chemprop,LogP_chemprop_submission,Empirical,Standard,0.6560591713890115,0.3938735376188195,0.8815430686121817,0.47590909090909084,0.3050000000000001,0.6818181818181817,-0.16590909090909092,-0.4504545454545454,0.0763636363636363,0.4088514795046902,0.10245943073153549,0.7558145027149885,0.6852287094595322,0.30349003259960194,1.0695399813840496,0.5411255411255411,0.24423963133640558,0.8108108108108109,1.0298323573791826,0.778437642759251,1.2308927557899694 -GROVER,logP-dddc-2,Empirical,Standard,0.6877730862587007,0.4118472797265776,0.9575086042813021,0.48772727272727273,0.31136363636363634,0.7081818181818185,-0.2095454545454546,-0.5013636363636365,0.03818181818181816,0.3296629848133339,0.03337418001128336,0.696570170325716,0.558102867091938,0.17211006618376531,0.92496847859838,0.36956871049581336,0.042756429981649094,0.6620441320267441,0.8655259769924001,0.6225341583952823,1.0703794454365494 -ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,Standard,0.7688982672984414,0.44082051593900123,1.0333858735420973,0.5113636363636362,0.29181818181818175,0.7654545454545455,-0.24954545454545454,-0.5700000000000001,0.03727272727272726,0.30862761341030176,0.05218341175002185,0.6908550721489801,0.6277592014608552,0.24123882046949668,1.0429600808904884,0.41991341991341985,0.07042253521126761,0.7351598173515981,0.989935905422429,0.7162811301687502,1.2063900771073 -ClassicalGSG DB3,logp_DB3,Empirical,Standard,0.7749956011605368,0.5696290659080457,0.9526899715112895,0.6163636363636363,0.4240909090909092,0.8127272727272726,-0.14727272727272725,-0.4727272727272727,0.15954545454545457,0.5125229591877064,0.1923611083157823,0.7789513541608136,1.0809518698954745,0.5604641644212074,1.572085351877221,0.4805194805194805,0.14814814814814814,0.7477477477477478,0.5989728255603085,0.41208798815011705,0.916483242659579 -TFE_Attentive_FP,logP-dddc-1,Empirical,Standard,0.7907821214698544,0.46533467916797655,1.0607073111843812,0.5681818181818182,0.3545454545454546,0.8127272727272729,-0.18272727272727265,-0.5154545454545455,0.12363636363636368,0.19014775190845443,0.00413238010166894,0.6267481979935775,0.441854842474118,0.04267784687999832,0.8706745155110016,0.3383955900734237,-0.018606462588589622,0.6831477923208049,0.9264089040242537,0.6943256226033752,1.13331118401927 -TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),Standard,1.0283570303246738,0.6456110565686096,1.4047581480615996,0.799090909090909,0.5536363636363636,1.0945454545454547,-0.06727272727272728,-0.5268181818181819,0.3390909090909091,0.2657619023433085,0.009394554672706841,0.6844192796923648,0.8533399668139785,0.13681700430140872,1.4978545463676474,0.4217431166834576,0.0979044918012804,0.7013574660633484,1.0720821739551756,0.8916206376233788,1.2429779752758285 -COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),Standard,1.3323953139842817,0.9914429337632555,1.639257037917982,1.1231818181818183,0.8354545454545454,1.4295454545454545,-1.1231818181818183,-1.4290909090909092,-0.8340909090909091,0.4860118975108166,0.17373945231564975,0.7924864386202135,0.9680224474431645,0.49012045613882693,1.4266808230404016,0.5292854101148422,0.25057012616801283,0.7800473569355353,0.4802525021803232,0.291374226504423,0.6752356825449564 -NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),Standard,1.4237418688410162,1.015249633431019,1.8067977700390774,1.1340909090909093,0.785909090909091,1.5095454545454545,-0.5068181818181818,-1.0854545454545457,0.042272727272727254,0.26549404291726475,0.022317196961126978,0.6539269407611368,1.1095948616324822,0.2933870507387973,1.910528742289095,0.3593073593073593,0.050691244239631346,0.6465116279069768,1.170868114678074,1.0249456649639384,1.3061588936417627 -MD (CGenFF/TIP3P),logP_prediction_Iorga_Beckstein_CGenFF,Physical (MM),Standard,1.62608565132792,1.2463546846704594,1.9861039980094428,1.4054545454545455,1.070909090909091,1.7650000000000003,-1.3763636363636365,-1.7522727272727274,-1.0181818181818183,0.5370894831828206,0.25886764104077237,0.8132262603414826,1.264402186814401,0.8180266748174823,1.7611075022368208,0.5228869856160021,0.2568915451961508,0.761467889908257,0.8961474036850923,0.7123357836012018,1.0936223818818611 -EC_RISM_wet,logP-ECRISM-1,Physical (QM),Standard,1.8392673936800341,1.2991763124799847,2.3674343611904964,1.487727272727273,1.0645454545454545,1.9804545454545457,-1.487727272727273,-1.9795454545454545,-1.0640909090909092,0.28937935173394536,0.04983018958610113,0.6699678587773399,0.9586379607712335,0.3648743799073389,1.554007574968592,0.37826444486042077,0.08256880733944955,0.6666820928734801,0.666971219735039,0.4518736935365534,0.887606074449382 -MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),Standard,2.0613609802528745,1.4910825841405542,2.570099043015481,1.61,1.0963636363636362,2.1645454545454546,-0.9263636363636365,-1.6868181818181822,-0.15545454545454548,0.034317205536228836,0.00010798428066108347,0.27941013350362726,0.47200871980871945,-0.5116872923660272,1.4895891515214763,0.10822510822510822,-0.1559633027522936,0.3824884792626728,0.7573127344712546,0.5136564364522337,1.0210003183963898 -TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),Standard,2.190695198914138,1.7809190681422689,2.580307416498345,1.978181818181818,1.6004545454545456,2.387272727272727,1.978181818181818,1.6004545454545456,2.387272727272727,0.39706156621692473,0.09055057184219516,0.6696302661583264,1.060288604284021,0.4506939202674732,1.641003894923458,0.4458874458874459,0.1,0.7181818181818181,0.220717914642081,0.09085371762393234,0.3866854935836207 -TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),Standard,2.388783448459982,1.9728901273374182,2.772348856442526,2.1877272727272725,1.792272727272727,2.5895454545454544,2.1877272727272725,1.792272727272727,2.5895454545454544,0.40334916194023773,0.09352620259543719,0.6665861274725418,1.0932795313900743,0.45073554263846743,1.673366418795828,0.4217431166834576,0.09070318103901572,0.6802738577926178,0.5067347758074119,0.34375735426443516,0.6778382269474094 -TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),Standard,2.717697053154982,1.9422655468667138,3.4388436217056246,2.170454545454545,1.5154545454545456,2.895454545454545,2.082272727272727,1.3795454545454544,2.8459090909090907,0.5183518670715391,0.185160577475464,0.78554733660632,-1.1559268247823542,-1.6534726451075286,-0.5881634184938848,-0.5119317901110768,-0.7899543378995434,-0.18678863950706412,0.01673657543917937,-0.0,0.09140745047551811 -Ensemble Martel,logp_ensemble_logp_model1,Empirical,Standard,3.291999254390725,2.882292332659734,3.6795213374469338,3.1577272727272727,2.772272727272727,3.546818181818182,3.1577272727272727,2.772272727272727,3.546818181818182,0.3855146903358418,0.05428515688389313,0.7298732098674736,-0.2530731381137748,-0.4027426226090409,-0.09019700461522713,-0.4598709300997809,-0.7198345758553051,-0.13761467889908258,-0.0,-0.0,-0.0 -QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,Standard,3.639117650300313,3.006473319053708,4.234041160103967,3.360454545454545,2.7977272727272724,3.957727272727273,3.360454545454545,2.7977272727272724,3.957727272727273,0.38747428998980754,0.09491949483564369,0.7074577663682793,-0.7179966143714864,-1.1180137893150417,-0.3168436528563789,-0.36796536796536794,-0.6486486486486487,-0.023041474654377885,-0.0,-0.0,-0.0 +TFE MLR,logP-MLRUCR-1,Empirical,Standard,0.5780099086914121,0.3404876182503825,0.8216529902359246,0.41227272727272735,0.26545454545454544,0.5981818181818181,-0.03954545454545457,-0.29363636363636364,0.1827272727272727,0.42942093274977083,0.0745804816721094,0.7918697085944798,0.6046925625090515,0.2372833845123143,0.9514303728080432,0.5608748665171756,0.2297320604377262,0.8215962441314555,1.3753893434112716,1.2529728532469513,1.454573141188034 +Chemprop,LogP_chemprop_submission,Empirical,Standard,0.6560591713890115,0.3930822259574151,0.8834488203522703,0.47590909090909084,0.30363636363636365,0.6804545454545454,-0.16590909090909092,-0.44409090909090915,0.08090909090909085,0.4088514795046902,0.10498450003250678,0.754989664511192,0.6852287094595322,0.30728122912491657,1.0682645883757378,0.5411255411255411,0.24882629107981222,0.8190045248868778,1.0298323573791826,0.808948322881626,1.226947409222421 +GROVER,logP-dddc-2,Empirical,Standard,0.6877730862587007,0.40525525065299056,0.9600236739505201,0.48772727272727273,0.3031818181818183,0.7072727272727274,-0.2095454545454546,-0.5,0.05318181818181815,0.3296629848133339,0.03175830409819957,0.7017083392511293,0.558102867091938,0.16595676538813928,0.9301476444281076,0.36956871049581336,0.041667113204480404,0.6576576576576577,0.8655259769924001,0.6284729432285394,1.0765120367678616 +ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,Standard,0.7688982672984414,0.43903820500560703,1.0336211720319621,0.5113636363636362,0.2840909090909091,0.7672727272727274,-0.24954545454545454,-0.5754545454545457,0.04045454545454543,0.30862761341030176,0.05088462070713459,0.697309493497208,0.6277592014608552,0.23249876035198597,1.0489066852144482,0.41991341991341985,0.06422018348623854,0.7383177570093458,0.989935905422429,0.7410883619197918,1.2132286778243837 +ClassicalGSG DB3,logp_DB3,Empirical,Standard,0.7749956011605368,0.5676987036992582,0.9596282424128436,0.6163636363636363,0.42636363636363633,0.8186363636363637,-0.14727272727272725,-0.4727272727272727,0.16863636363636364,0.5125229591877064,0.18976122655373345,0.7769516164082237,1.0809518698954745,0.5672447652593284,1.5799645545538366,0.4805194805194805,0.15837104072398187,0.7488372093023256,0.5989728255603085,0.43870869499010207,0.8936002325677977 +COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),Standard,0.7754617392824156,0.4930102340814954,1.011879439459069,0.5659090909090909,0.3586363636363636,0.7968181818181815,-0.29954545454545456,-0.6090909090909092,-0.009545454545454574,0.4865600374967308,0.17743709520295953,0.7922564164729758,0.9670441819334469,0.5049584844674252,1.4426418296348884,0.5292854101148422,0.2522522522522523,0.7757847533632287,0.9679527112144749,0.7388734305134488,1.1757824937358974 +TFE_Attentive_FP,logP-dddc-1,Empirical,Standard,0.7907821214698544,0.46869257223976485,1.067145725756328,0.5681818181818182,0.35909090909090907,0.8177272727272729,-0.18272727272727265,-0.5240909090909092,0.11863636363636365,0.19014775190845443,0.0034860117891084546,0.6186862890390787,0.441854842474118,0.0356747960496018,0.8710903807882148,0.3383955900734237,-0.017817416127494958,0.6803652968036529,0.9264089040242537,0.6931489402937554,1.1403435912344093 +TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),Standard,1.0283570303246738,0.6485368146836386,1.4064655895347937,0.799090909090909,0.5536363636363636,1.0950000000000002,-0.06727272727272728,-0.5218181818181818,0.33818181818181814,0.2657619023433085,0.00986970872279129,0.6836069612836845,0.8533399668139785,0.14401942281867136,1.5170255065352565,0.4217431166834576,0.10257106939166571,0.6969152383431756,1.0720821739551756,0.8711325221147058,1.2277364785359306 +NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),Standard,1.4237418688410162,1.0149473788419683,1.802050599632642,1.1340909090909093,0.7877272727272728,1.5077272727272728,-0.5068181818181818,-1.0704545454545455,0.035454545454545426,0.26549404291726475,0.020864280776369162,0.6538814121728723,1.1095948616324822,0.29235516352197816,1.9196300657292011,0.3593073593073593,0.045871559633027525,0.6454545454545455,1.170868114678074,1.0156152664147184,1.2999155557401334 +MD (CGenFF/TIP3P),logP_prediction_Iorga_Beckstein_CGenFF,Physical (MM),Standard,1.62608565132792,1.2444988038271765,1.988997006259459,1.4054545454545455,1.0736363636363637,1.7686363636363638,-1.3763636363636365,-1.7509090909090914,-1.0200000000000002,0.5370894831828206,0.2608823897929283,0.8186481494651715,1.264402186814401,0.819751656289518,1.7654635661756173,0.5228869856160021,0.2645189603752144,0.7581723391559394,0.8961474036850923,0.7110345113999753,1.0664064122264214 +EC_RISM_wet,logP-ECRISM-1,Physical (QM),Standard,1.8392673936800341,1.2994911591570266,2.360961860998798,1.487727272727273,1.0577272727272726,1.955909090909091,-1.487727272727273,-1.9549999999999998,-1.0568181818181819,0.28937935173394536,0.05290193343626216,0.6729828395049129,0.9586379607712335,0.3760896212954671,1.5460617408158759,0.37826444486042077,0.0900900900900901,0.6728753654534803,0.666971219735039,0.44744383072386734,0.88457438708695 +MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),Standard,2.0613609802528745,1.4789938225945123,2.58215906840486,1.61,1.0713636363636367,2.168181818181818,-0.9263636363636365,-1.6963636363636363,-0.16500000000000004,0.034317205536228836,9.523777874942735e-05,0.27420412825612095,0.47200871980871945,-0.4927952702266647,1.496890206180808,0.10822510822510822,-0.15348837209302327,0.3811659192825112,0.7573127344712546,0.5104309425917467,1.0305798967288233 +TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),Standard,2.190695198914138,1.785047745732717,2.5723362214849823,1.978181818181818,1.6027272727272726,2.375909090909091,1.978181818181818,1.6027272727272726,2.375909090909091,0.39706156621692473,0.09330974796413818,0.6656219112235945,1.060288604284021,0.45565120088759714,1.6352632286869582,0.4458874458874459,0.1031390134529148,0.7183098591549296,0.220717914642081,0.09182275011420742,0.38964796433960436 +TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),Standard,2.388783448459982,1.9759865200129092,2.7737618040225707,2.1877272727272725,1.8018181818181815,2.5922727272727273,2.1877272727272725,1.8018181818181815,2.5922727272727273,0.40334916194023773,0.09513287756697103,0.6675764794290261,1.0932795313900743,0.4653876875802045,1.6704774603241257,0.4217431166834576,0.0883759168341279,0.6809601016322221,0.5067347758074119,0.33992275426720386,0.6829879424671568 +TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),Standard,2.717697053154982,1.9486557137958183,3.429436741454253,2.170454545454545,1.510909090909091,2.8877272727272727,2.082272727272727,1.37,2.8349999999999995,0.5183518670715391,0.1819330533195581,0.7800251606642556,-1.1559268247823542,-1.6479590025280408,-0.5848993667898217,-0.5119317901110768,-0.7844779546743769,-0.1872146118721461,0.01673657543917937,-0.0,0.08985699849107799 +Ensemble Martel,logp_ensemble_logp_model1,Empirical,Standard,3.291999254390725,2.881954040388065,3.694008662686107,3.1577272727272727,2.775,3.563181818181819,3.1577272727272727,2.775,3.563181818181819,0.3855146903358418,0.05010399842171682,0.7297563688394685,-0.2530731381137748,-0.3973405988094886,-0.08590116406719381,-0.4598709300997809,-0.7235023041474655,-0.1333336856489941,-0.0,-0.0,-0.0 +QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,Standard,3.639117650300313,2.987010515244601,4.224841578525325,3.360454545454545,2.7890909090909095,3.955454545454545,3.360454545454545,2.7890909090909095,3.955454545454545,0.38747428998980754,0.09656613162196896,0.7143238505116368,-0.7179966143714864,-1.110505764180265,-0.31524821974927586,-0.36796536796536794,-0.6470588235294117,-0.03669724770642202,-0.0,-0.0,-0.0 diff --git a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/statisticsLaTex/statistics.tex b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/statisticsLaTex/statistics.tex index cebf014c..07ffb2a5 100644 --- a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/statisticsLaTex/statistics.tex +++ b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/statisticsLaTex/statistics.tex @@ -18,23 +18,23 @@ \bottomrule \endlastfoot - TFE MLR & logP-MLRUCR-1 & 0.58 [0.34, 0.84] & 0.41 [0.26, 0.60] & -0.04 [-0.30, 0.18] & 0.43 [0.06, 0.80] & 0.60 [0.21, 0.96] & 0.56 [0.23, 0.83] & 1.38 [1.26, 1.45] \\ - Chemprop & LogP\_chemprop\_submission & 0.66 [0.39, 0.88] & 0.48 [0.31, 0.68] & -0.17 [-0.45, 0.08] & 0.41 [0.10, 0.76] & 0.69 [0.30, 1.07] & 0.54 [0.24, 0.81] & 1.03 [0.78, 1.23] \\ - GROVER & logP-dddc-2 & 0.69 [0.41, 0.96] & 0.49 [0.31, 0.71] & -0.21 [-0.50, 0.04] & 0.33 [0.03, 0.70] & 0.56 [0.17, 0.92] & 0.37 [0.04, 0.66] & 0.87 [0.62, 1.07] \\ - ffsampled_deeplearning_cl1 & logP-ChrisLoschen-1 & 0.77 [0.44, 1.03] & 0.51 [0.29, 0.77] & -0.25 [-0.57, 0.04] & 0.31 [0.05, 0.69] & 0.63 [0.24, 1.04] & 0.42 [0.07, 0.74] & 0.99 [0.72, 1.21] \\ - ClassicalGSG DB3 & logp\_DB3 & 0.77 [0.57, 0.95] & 0.62 [0.42, 0.81] & -0.15 [-0.47, 0.16] & 0.51 [0.19, 0.78] & 1.08 [0.56, 1.57] & 0.48 [0.15, 0.75] & 0.60 [0.41, 0.92] \\ - TFE_Attentive_FP & logP-dddc-1 & 0.79 [0.47, 1.06] & 0.57 [0.35, 0.81] & -0.18 [-0.52, 0.12] & 0.19 [0.00, 0.63] & 0.44 [0.04, 0.87] & 0.34 [-0.02, 0.68] & 0.93 [0.69, 1.13] \\ - TFE IEFPCM MST & logP-IEFPCMMST-1 & 1.03 [0.65, 1.40] & 0.80 [0.55, 1.09] & -0.07 [-0.53, 0.34] & 0.27 [0.01, 0.68] & 0.85 [0.14, 1.50] & 0.42 [0.10, 0.70] & 1.07 [0.89, 1.24] \\ - COSMO-RS & logP-JudithWarnauDassaultSystemes & 1.33 [0.99, 1.64] & 1.12 [0.84, 1.43] & -1.12 [-1.43, -0.83] & 0.49 [0.17, 0.79] & 0.97 [0.49, 1.43] & 0.53 [0.25, 0.78] & 0.48 [0.29, 0.68] \\ - NES-1 (GAFF2/OPC3) B & logP-PieroProcacci-NES1-B & 1.42 [1.02, 1.81] & 1.13 [0.79, 1.51] & -0.51 [-1.09, 0.04] & 0.27 [0.02, 0.65] & 1.11 [0.29, 1.91] & 0.36 [0.05, 0.65] & 1.17 [1.02, 1.31] \\ - MD (CGenFF/TIP3P) & logP\_prediction\_Iorga\_Beckstein\_CGenFF & 1.63 [1.25, 1.99] & 1.41 [1.07, 1.77] & -1.38 [-1.75, -1.02] & 0.54 [0.26, 0.81] & 1.26 [0.82, 1.76] & 0.52 [0.26, 0.76] & 0.90 [0.71, 1.09] \\ - EC_RISM_wet & logP-ECRISM-1 & 1.84 [1.30, 2.37] & 1.49 [1.06, 1.98] & -1.49 [-1.98, -1.06] & 0.29 [0.05, 0.67] & 0.96 [0.36, 1.55] & 0.38 [0.08, 0.67] & 0.67 [0.45, 0.89] \\ - MD-EE-MCC (GAFF-TIP4P-Ew) & logP-FabioFalcioni-1 & 2.06 [1.49, 2.57] & 1.61 [1.10, 2.16] & -0.93 [-1.69, -0.16] & 0.03 [0.00, 0.28] & 0.47 [-0.51, 1.49] & 0.11 [-0.16, 0.38] & 0.76 [0.51, 1.02] \\ - TFE b3lypd3 & logP-EvrimArslan-6 & 2.19 [1.78, 2.58] & 1.98 [1.60, 2.39] & 1.98 [1.60, 2.39] & 0.40 [0.09, 0.67] & 1.06 [0.45, 1.64] & 0.45 [0.10, 0.72] & 0.22 [0.09, 0.39] \\ - TFE-SMD-solvent-opt & logP\_RodriguezPaluch\_SMD\_2 & 2.39 [1.97, 2.77] & 2.19 [1.79, 2.59] & 2.19 [1.79, 2.59] & 0.40 [0.09, 0.67] & 1.09 [0.45, 1.67] & 0.42 [0.09, 0.68] & 0.51 [0.34, 0.68] \\ - TFE-NHLBI-TZVP-QM & logp-nhlbi-1 & 2.72 [1.94, 3.44] & 2.17 [1.52, 2.90] & 2.08 [1.38, 2.85] & 0.52 [0.19, 0.79] & -1.16 [-1.65, -0.59] & -0.51 [-0.79, -0.19] & 0.02 [-0.00, 0.09] \\ - Ensemble Martel & logp\_ensemble\_logp\_model1 & 3.29 [2.88, 3.68] & 3.16 [2.77, 3.55] & 3.16 [2.77, 3.55] & 0.39 [0.05, 0.73] & -0.25 [-0.40, -0.09] & -0.46 [-0.72, -0.14] & -0.00 [-0.00, -0.00] \\ - QSPR_Mordred2D_TPOT_AutoML & logP-DavyGuan-1 & 3.64 [3.01, 4.23] & 3.36 [2.80, 3.96] & 3.36 [2.80, 3.96] & 0.39 [0.09, 0.71] & -0.72 [-1.12, -0.32] & -0.37 [-0.65, -0.02] & -0.00 [-0.00, -0.00] \\ + TFE MLR & logP-MLRUCR-1 & 0.58 [0.34, 0.82] & 0.41 [0.27, 0.60] & -0.04 [-0.29, 0.18] & 0.43 [0.07, 0.79] & 0.60 [0.24, 0.95] & 0.56 [0.23, 0.82] & 1.38 [1.25, 1.45] \\ + Chemprop & LogP\_chemprop\_submission & 0.66 [0.39, 0.88] & 0.48 [0.30, 0.68] & -0.17 [-0.44, 0.08] & 0.41 [0.10, 0.75] & 0.69 [0.31, 1.07] & 0.54 [0.25, 0.82] & 1.03 [0.81, 1.23] \\ + GROVER & logP-dddc-2 & 0.69 [0.41, 0.96] & 0.49 [0.30, 0.71] & -0.21 [-0.50, 0.05] & 0.33 [0.03, 0.70] & 0.56 [0.17, 0.93] & 0.37 [0.04, 0.66] & 0.87 [0.63, 1.08] \\ + ffsampled_deeplearning_cl1 & logP-ChrisLoschen-1 & 0.77 [0.44, 1.03] & 0.51 [0.28, 0.77] & -0.25 [-0.58, 0.04] & 0.31 [0.05, 0.70] & 0.63 [0.23, 1.05] & 0.42 [0.06, 0.74] & 0.99 [0.74, 1.21] \\ + ClassicalGSG DB3 & logp\_DB3 & 0.77 [0.57, 0.96] & 0.62 [0.43, 0.82] & -0.15 [-0.47, 0.17] & 0.51 [0.19, 0.78] & 1.08 [0.57, 1.58] & 0.48 [0.16, 0.75] & 0.60 [0.44, 0.89] \\ + COSMO-RS & logP-JudithWarnau3DS\_resubmission & 0.78 [0.49, 1.01] & 0.57 [0.36, 0.80] & -0.30 [-0.61, -0.01] & 0.49 [0.18, 0.79] & 0.97 [0.50, 1.44] & 0.53 [0.25, 0.78] & 0.97 [0.74, 1.18] \\ + TFE_Attentive_FP & logP-dddc-1 & 0.79 [0.47, 1.07] & 0.57 [0.36, 0.82] & -0.18 [-0.52, 0.12] & 0.19 [0.00, 0.62] & 0.44 [0.04, 0.87] & 0.34 [-0.02, 0.68] & 0.93 [0.69, 1.14] \\ + TFE IEFPCM MST & logP-IEFPCMMST-1 & 1.03 [0.65, 1.41] & 0.80 [0.55, 1.10] & -0.07 [-0.52, 0.34] & 0.27 [0.01, 0.68] & 0.85 [0.14, 1.52] & 0.42 [0.10, 0.70] & 1.07 [0.87, 1.23] \\ + NES-1 (GAFF2/OPC3) B & logP-PieroProcacci-NES1-B & 1.42 [1.01, 1.80] & 1.13 [0.79, 1.51] & -0.51 [-1.07, 0.04] & 0.27 [0.02, 0.65] & 1.11 [0.29, 1.92] & 0.36 [0.05, 0.65] & 1.17 [1.02, 1.30] \\ + MD (CGenFF/TIP3P) & logP\_prediction\_Iorga\_Beckstein\_CGenFF & 1.63 [1.24, 1.99] & 1.41 [1.07, 1.77] & -1.38 [-1.75, -1.02] & 0.54 [0.26, 0.82] & 1.26 [0.82, 1.77] & 0.52 [0.26, 0.76] & 0.90 [0.71, 1.07] \\ + EC_RISM_wet & logP-ECRISM-1 & 1.84 [1.30, 2.36] & 1.49 [1.06, 1.96] & -1.49 [-1.95, -1.06] & 0.29 [0.05, 0.67] & 0.96 [0.38, 1.55] & 0.38 [0.09, 0.67] & 0.67 [0.45, 0.88] \\ + MD-EE-MCC (GAFF-TIP4P-Ew) & logP-FabioFalcioni-1 & 2.06 [1.48, 2.58] & 1.61 [1.07, 2.17] & -0.93 [-1.70, -0.17] & 0.03 [0.00, 0.27] & 0.47 [-0.49, 1.50] & 0.11 [-0.15, 0.38] & 0.76 [0.51, 1.03] \\ + TFE b3lypd3 & logP-EvrimArslan-6 & 2.19 [1.79, 2.57] & 1.98 [1.60, 2.38] & 1.98 [1.60, 2.38] & 0.40 [0.09, 0.67] & 1.06 [0.46, 1.64] & 0.45 [0.10, 0.72] & 0.22 [0.09, 0.39] \\ + TFE-SMD-solvent-opt & logP\_RodriguezPaluch\_SMD\_2 & 2.39 [1.98, 2.77] & 2.19 [1.80, 2.59] & 2.19 [1.80, 2.59] & 0.40 [0.10, 0.67] & 1.09 [0.47, 1.67] & 0.42 [0.09, 0.68] & 0.51 [0.34, 0.68] \\ + TFE-NHLBI-TZVP-QM & logp-nhlbi-1 & 2.72 [1.95, 3.43] & 2.17 [1.51, 2.89] & 2.08 [1.37, 2.83] & 0.52 [0.18, 0.78] & -1.16 [-1.65, -0.58] & -0.51 [-0.78, -0.19] & 0.02 [-0.00, 0.09] \\ + Ensemble Martel & logp\_ensemble\_logp\_model1 & 3.29 [2.88, 3.69] & 3.16 [2.77, 3.56] & 3.16 [2.77, 3.56] & 0.39 [0.05, 0.73] & -0.25 [-0.40, -0.09] & -0.46 [-0.72, -0.13] & -0.00 [-0.00, -0.00] \\ + QSPR_Mordred2D_TPOT_AutoML & logP-DavyGuan-1 & 3.64 [2.99, 4.22] & 3.36 [2.79, 3.96] & 3.36 [2.79, 3.96] & 0.39 [0.10, 0.71] & -0.72 [-1.11, -0.32] & -0.37 [-0.65, -0.04] & -0.00 [-0.00, -0.00] \\ \end{longtable} \end{center} diff --git a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/statistics_bootstrap_distributions.pdf b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/statistics_bootstrap_distributions.pdf index e1e300d8..1b1f55ca 100644 Binary files a/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/statistics_bootstrap_distributions.pdf and b/physical_property/logP/analysis/analysis_outputs_ranked_submissions/StatisticsTables/statistics_bootstrap_distributions.pdf differ 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(GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM31,2.24,0.35,1.96,0.14,0.28000000000000025,1.3 -227,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM32,-0.07,1.26,2.44,0.17,-2.51,1.3 -228,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM33,4.57,0.41,2.96,0.21,1.6100000000000003,1.3 -229,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM34,3.04,2.23,2.83,0.2,0.20999999999999996,1.3 -230,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM35,0.4,1.66,0.88,0.02,-0.48,1.3 -231,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM36,2.76,1.71,0.76,0.05,1.9999999999999998,1.3 -232,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM37,2.0,2.2,1.45,0.1,0.55,1.3 -233,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM38,3.63,1.97,1.03,0.07,2.5999999999999996,1.3 -234,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM39,3.93,2.69,1.89,0.13,2.04,1.3 -235,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM40,1.58,1.29,1.83,0.05,-0.25,1.3 -236,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM41,3.37,2.16,0.58,0.02,2.79,1.3 -237,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM42,6.2,1.42,1.76,0.03,4.44,1.3 -238,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM43,3.58,1.44,0.85,0.01,2.73,1.3 -239,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM44,5.21,0.56,1.16,0.03,4.05,1.3 -240,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM45,5.64,0.52,2.55,0.04,3.09,1.3 -241,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM46,3.16,1.25,1.72,0.01,1.4400000000000002,1.3 -242,Chemprop,LogP_chemprop_submission,Empirical,SM33,3.5,0.09,2.96,0.21,0.54,0.53 -243,Chemprop,LogP_chemprop_submission,Empirical,SM42,3.16,0.05,1.76,0.03,1.4000000000000001,0.53 -244,Chemprop,LogP_chemprop_submission,Empirical,SM30,2.95,0.1,2.76,0.19,0.1900000000000004,0.53 -245,Chemprop,LogP_chemprop_submission,Empirical,SM34,2.63,0.15,2.83,0.2,-0.20000000000000018,0.53 -246,Chemprop,LogP_chemprop_submission,Empirical,SM43,2.51,0.1,0.85,0.01,1.6599999999999997,0.53 -247,Chemprop,LogP_chemprop_submission,Empirical,SM25,2.33,0.04,2.67,0.01,-0.33999999999999986,0.53 -248,Chemprop,LogP_chemprop_submission,Empirical,SM45,2.21,0.07,2.55,0.04,-0.33999999999999986,0.53 -249,Chemprop,LogP_chemprop_submission,Empirical,SM31,2.16,0.09,1.96,0.14,0.20000000000000018,0.53 -250,Chemprop,LogP_chemprop_submission,Empirical,SM39,2.12,0.08,1.89,0.13,0.2300000000000002,0.53 -251,Chemprop,LogP_chemprop_submission,Empirical,SM36,2.05,0.1,0.76,0.05,1.2899999999999998,0.53 -252,Chemprop,LogP_chemprop_submission,Empirical,SM32,1.91,0.12,2.44,0.17,-0.53,0.53 -253,Chemprop,LogP_chemprop_submission,Empirical,SM27,1.85,0.11,1.56,0.11,0.29000000000000004,0.53 -254,Chemprop,LogP_chemprop_submission,Empirical,SM41,1.77,0.07,0.58,0.02,1.19,0.53 -255,Chemprop,LogP_chemprop_submission,Empirical,SM46,1.52,0.1,1.72,0.01,-0.19999999999999996,0.53 -256,Chemprop,LogP_chemprop_submission,Empirical,SM29,1.42,0.08,1.61,0.03,-0.19000000000000017,0.53 -257,Chemprop,LogP_chemprop_submission,Empirical,SM40,1.37,0.09,1.83,0.05,-0.45999999999999996,0.53 -258,Chemprop,LogP_chemprop_submission,Empirical,SM37,1.36,0.11,1.45,0.1,-0.08999999999999986,0.53 -259,Chemprop,LogP_chemprop_submission,Empirical,SM26,1.11,0.06,1.04,0.01,0.07000000000000006,0.53 -260,Chemprop,LogP_chemprop_submission,Empirical,SM28,1.03,0.06,1.18,0.08,-0.1499999999999999,0.53 -261,Chemprop,LogP_chemprop_submission,Empirical,SM44,0.78,0.08,1.16,0.03,-0.3799999999999999,0.53 -262,Chemprop,LogP_chemprop_submission,Empirical,SM38,0.7,0.08,1.03,0.07,-0.33000000000000007,0.53 -263,Chemprop,LogP_chemprop_submission,Empirical,SM35,0.68,0.09,0.88,0.02,-0.19999999999999996,0.53 -264,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM25,1.76,0.08,2.67,0.01,-0.9099999999999999,2.0 -265,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM26,-0.43,0.1,1.04,0.01,-1.47,2.0 -266,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM27,1.44,0.17,1.56,0.11,-0.1200000000000001,2.0 -267,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM28,1.39,0.13,1.18,0.08,0.20999999999999996,2.0 -268,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM29,1.22,0.1,1.61,0.03,-0.3900000000000001,2.0 -269,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM30,3.55,0.19,2.76,0.19,0.79,2.0 -270,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM31,3.12,0.15,1.96,0.14,1.1600000000000001,2.0 -271,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM32,2.31,0.09,2.44,0.17,-0.1299999999999999,2.0 -272,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM33,4.63,0.19,2.96,0.21,1.67,2.0 -273,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM34,3.66,0.14,2.83,0.2,0.8300000000000001,2.0 -274,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM35,-0.07,0.22,0.88,0.02,-0.95,2.0 -275,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM36,0.89,0.2,0.76,0.05,0.13,2.0 -276,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM37,1.11,0.1,1.45,0.1,-0.33999999999999986,2.0 -277,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM38,-0.35,0.13,1.03,0.07,-1.38,2.0 -278,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM39,2.02,0.29,1.89,0.13,0.13000000000000012,2.0 -279,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM40,0.62,0.15,1.83,0.05,-1.21,2.0 -280,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM41,2.7,0.09,0.58,0.02,2.12,2.0 -281,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM42,4.54,0.17,1.76,0.03,2.7800000000000002,2.0 -282,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM43,4.17,0.1,0.85,0.01,3.32,2.0 -283,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM44,2.49,0.06,1.16,0.03,1.3300000000000003,2.0 -284,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM45,4.13,0.18,2.55,0.04,1.58,2.0 -285,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM46,3.72,0.11,1.72,0.01,2.0,2.0 -286,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM25,-1.81,0.38,2.67,0.01,-4.48,0.44 -287,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM26,-1.05,0.32,1.04,0.01,-2.09,0.44 -288,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM27,-1.22,0.36,1.56,0.11,-2.7800000000000002,0.44 -289,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM28,-1.35,0.23,1.18,0.08,-2.5300000000000002,0.44 -290,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM29,-1.23,0.44,1.61,0.03,-2.84,0.44 -291,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM30,-1.79,0.51,2.76,0.19,-4.55,0.44 -292,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM31,-1.43,0.36,1.96,0.14,-3.3899999999999997,0.44 -293,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM32,-1.53,0.42,2.44,0.17,-3.9699999999999998,0.44 -294,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM33,-2.17,0.44,2.96,0.21,-5.13,0.44 -295,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM34,-1.61,0.54,2.83,0.2,-4.44,0.44 -296,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM35,-1.32,0.42,0.88,0.02,-2.2,0.44 -297,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM36,-1.85,0.43,0.76,0.05,-2.6100000000000003,0.44 -298,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM37,-1.41,0.46,1.45,0.1,-2.86,0.44 -299,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM38,-1.33,0.31,1.03,0.07,-2.3600000000000003,0.44 -300,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM39,-1.84,0.4,1.89,0.13,-3.73,0.44 -301,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM40,-1.4,0.4,1.83,0.05,-3.23,0.44 -302,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM41,-1.09,0.28,0.58,0.02,-1.67,0.44 -303,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM42,-1.63,0.43,1.76,0.03,-3.3899999999999997,0.44 -304,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM43,-1.33,0.42,0.85,0.01,-2.18,0.44 -305,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM44,-0.99,0.36,1.16,0.03,-2.15,0.44 -306,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM45,-1.47,0.32,2.55,0.04,-4.02,0.44 -307,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM46,-1.15,0.21,1.72,0.01,-2.87,0.44 -308,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM25,3.89,0.1,2.67,0.01,1.2200000000000002,0.6 -309,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM26,2.04,0.1,1.04,0.01,1.0,0.6 -310,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM27,2.53,0.1,1.56,0.11,0.9699999999999998,0.6 -311,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM28,1.47,0.1,1.18,0.08,0.29000000000000004,0.6 -312,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM29,2.15,0.1,1.61,0.03,0.5399999999999998,0.6 -313,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM30,3.46,0.1,2.76,0.19,0.7000000000000002,0.6 -314,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM31,3.28,0.1,1.96,0.14,1.3199999999999998,0.6 -315,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM32,3.23,0.1,2.44,0.17,0.79,0.6 -316,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM33,5.07,0.1,2.96,0.21,2.1100000000000003,0.6 -317,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM34,4.48,0.1,2.83,0.2,1.6500000000000004,0.6 -318,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM35,1.46,0.1,0.88,0.02,0.58,0.6 -319,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM36,3.12,0.1,0.76,0.05,2.3600000000000003,0.6 -320,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM37,2.54,0.1,1.45,0.1,1.09,0.6 -321,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM38,1.52,0.1,1.03,0.07,0.49,0.6 -322,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM39,2.68,0.1,1.89,0.13,0.7900000000000003,0.6 -323,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM40,2.7,0.1,1.83,0.05,0.8700000000000001,0.6 -324,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM41,2.29,0.1,0.58,0.02,1.71,0.6 -325,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM42,4.3,0.1,1.76,0.03,2.54,0.6 -326,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM43,3.42,0.1,0.85,0.01,2.57,0.6 -327,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM44,1.28,0.1,1.16,0.03,0.1200000000000001,0.6 -328,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM45,2.98,0.1,2.55,0.04,0.43000000000000016,0.6 -329,COSMO-RS,logP-JudithWarnauDassaultSystemes,Physical (QM),SM46,2.29,0.1,1.72,0.01,0.5700000000000001,0.6 +22,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM25,3.06,0.1,2.67,0.01,0.3900000000000001,0.6 +23,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM26,1.22,0.1,1.04,0.01,0.17999999999999994,0.6 +24,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM27,1.7,0.1,1.56,0.11,0.1399999999999999,0.6 +25,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM28,0.65,0.1,1.18,0.08,-0.5299999999999999,0.6 +26,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM29,1.32,0.1,1.61,0.03,-0.29000000000000004,0.6 +27,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM30,2.64,0.1,2.76,0.19,-0.11999999999999966,0.6 +28,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM31,2.46,0.1,1.96,0.14,0.5,0.6 +29,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM32,2.4,0.1,2.44,0.17,-0.040000000000000036,0.6 +30,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM33,4.24,0.1,2.96,0.21,1.2800000000000002,0.6 +31,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM34,3.66,0.1,2.83,0.2,0.8300000000000001,0.6 +32,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM35,0.64,0.1,0.88,0.02,-0.24,0.6 +33,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM36,2.29,0.1,0.76,0.05,1.53,0.6 +34,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM37,1.72,0.1,1.45,0.1,0.27,0.6 +35,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM38,0.7,0.1,1.03,0.07,-0.33000000000000007,0.6 +36,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM39,1.85,0.1,1.89,0.13,-0.039999999999999813,0.6 +37,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM40,1.88,0.1,1.83,0.05,0.04999999999999982,0.6 +38,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM41,1.47,0.1,0.58,0.02,0.89,0.6 +39,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM42,3.48,0.1,1.76,0.03,1.72,0.6 +40,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM43,2.59,0.1,0.85,0.01,1.7399999999999998,0.6 +41,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM44,0.46,0.1,1.16,0.03,-0.7,0.6 +42,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM45,2.16,0.1,2.55,0.04,-0.3899999999999997,0.6 +43,COSMO-RS,logP-JudithWarnau3DS_resubmission,Physical (QM),SM46,1.47,0.1,1.72,0.01,-0.25,0.6 +44,TFE MLR,logP-MLRUCR-1,Empirical,SM25,2.35,1.05,2.67,0.01,-0.31999999999999984,1.36 +45,TFE MLR,logP-MLRUCR-1,Empirical,SM26,1.18,1.05,1.04,0.01,0.1399999999999999,1.36 +46,TFE MLR,logP-MLRUCR-1,Empirical,SM27,1.47,1.05,1.56,0.11,-0.09000000000000008,1.36 +47,TFE MLR,logP-MLRUCR-1,Empirical,SM28,1.87,1.05,1.18,0.08,0.6900000000000002,1.36 +48,TFE MLR,logP-MLRUCR-1,Empirical,SM29,1.47,1.05,1.61,0.03,-0.14000000000000012,1.36 +49,TFE MLR,logP-MLRUCR-1,Empirical,SM30,2.73,1.05,2.76,0.19,-0.029999999999999805,1.36 +50,TFE MLR,logP-MLRUCR-1,Empirical,SM31,1.54,1.05,1.96,0.14,-0.41999999999999993,1.36 +51,TFE MLR,logP-MLRUCR-1,Empirical,SM32,1.97,1.05,2.44,0.17,-0.47,1.36 +52,TFE MLR,logP-MLRUCR-1,Empirical,SM33,3.24,1.05,2.96,0.21,0.28000000000000025,1.36 +53,TFE MLR,logP-MLRUCR-1,Empirical,SM34,2.05,1.05,2.83,0.2,-0.7800000000000002,1.36 +54,TFE MLR,logP-MLRUCR-1,Empirical,SM35,1.36,1.05,0.88,0.02,0.4800000000000001,1.36 +55,TFE MLR,logP-MLRUCR-1,Empirical,SM36,2.63,1.05,0.76,0.05,1.8699999999999999,1.36 +56,TFE MLR,logP-MLRUCR-1,Empirical,SM37,1.44,1.05,1.45,0.1,-0.010000000000000009,1.36 +57,TFE MLR,logP-MLRUCR-1,Empirical,SM38,0.93,1.05,1.03,0.07,-0.09999999999999998,1.36 +58,TFE MLR,logP-MLRUCR-1,Empirical,SM39,2.21,1.05,1.89,0.13,0.32000000000000006,1.36 +59,TFE MLR,logP-MLRUCR-1,Empirical,SM40,1.01,1.05,1.83,0.05,-0.8200000000000001,1.36 +60,TFE MLR,logP-MLRUCR-1,Empirical,SM41,1.44,1.05,0.58,0.02,0.86,1.36 +61,TFE MLR,logP-MLRUCR-1,Empirical,SM42,1.57,1.05,1.76,0.03,-0.18999999999999995,1.36 +62,TFE MLR,logP-MLRUCR-1,Empirical,SM43,0.38,1.05,0.85,0.01,-0.47,1.36 +63,TFE MLR,logP-MLRUCR-1,Empirical,SM44,1.39,1.05,1.16,0.03,0.22999999999999998,1.36 +64,TFE MLR,logP-MLRUCR-1,Empirical,SM45,2.65,1.05,2.55,0.04,0.10000000000000009,1.36 +65,TFE MLR,logP-MLRUCR-1,Empirical,SM46,1.46,1.05,1.72,0.01,-0.26,1.36 +66,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM25,-2.92,0.11,2.67,0.01,-5.59,0.42 +67,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM26,-1.12,0.02,1.04,0.01,-2.16,0.42 +68,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM27,-1.04,0.57,1.56,0.11,-2.6,0.42 +69,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM28,-0.73,0.44,1.18,0.08,-1.91,0.42 +70,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM29,-0.84,0.46,1.61,0.03,-2.45,0.42 +71,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM30,-2.63,0.15,2.76,0.19,-5.39,0.42 +72,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM31,-1.43,0.4,1.96,0.14,-3.3899999999999997,0.42 +73,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM32,-1.58,0.51,2.44,0.17,-4.02,0.42 +74,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM33,-3.24,0.15,2.96,0.21,-6.2,0.42 +75,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM34,-2.1,0.08,2.83,0.2,-4.93,0.42 +76,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM35,-0.56,0.35,0.88,0.02,-1.44,0.42 +77,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM36,-1.93,0.25,0.76,0.05,-2.69,0.42 +78,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM37,-0.97,0.25,1.45,0.1,-2.42,0.42 +79,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM38,-0.45,0.43,1.03,0.07,-1.48,0.42 +80,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM39,-1.81,0.54,1.89,0.13,-3.7,0.42 +81,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM40,-0.76,0.52,1.83,0.05,-2.59,0.42 +82,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM41,-1.8,0.01,0.58,0.02,-2.38,0.42 +83,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM42,-3.14,0.23,1.76,0.03,-4.9,0.42 +84,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM43,-1.76,0.12,0.85,0.01,-2.61,0.42 +85,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM44,-1.21,0.34,1.16,0.03,-2.37,0.42 +86,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM45,-2.75,0.33,2.55,0.04,-5.3,0.42 +87,QSPR_Mordred2D_TPOT_AutoML,logP-DavyGuan-1,Empirical,SM46,-1.69,0.18,1.72,0.01,-3.41,0.42 +88,TFE_Attentive_FP,logP-dddc-1,Empirical,SM25,2.21,0.08,2.67,0.01,-0.45999999999999996,0.5 +89,TFE_Attentive_FP,logP-dddc-1,Empirical,SM26,0.86,0.08,1.04,0.01,-0.18000000000000005,0.5 +90,TFE_Attentive_FP,logP-dddc-1,Empirical,SM27,1.46,0.12,1.56,0.11,-0.10000000000000009,0.5 +91,TFE_Attentive_FP,logP-dddc-1,Empirical,SM28,1.0,0.28,1.18,0.08,-0.17999999999999994,0.5 +92,TFE_Attentive_FP,logP-dddc-1,Empirical,SM29,1.42,0.05,1.61,0.03,-0.19000000000000017,0.5 +93,TFE_Attentive_FP,logP-dddc-1,Empirical,SM30,2.62,0.07,2.76,0.19,-0.13999999999999968,0.5 +94,TFE_Attentive_FP,logP-dddc-1,Empirical,SM31,1.88,0.23,1.96,0.14,-0.08000000000000007,0.5 +95,TFE_Attentive_FP,logP-dddc-1,Empirical,SM32,1.9,0.15,2.44,0.17,-0.54,0.5 +96,TFE_Attentive_FP,logP-dddc-1,Empirical,SM33,3.34,0.1,2.96,0.21,0.3799999999999999,0.5 +97,TFE_Attentive_FP,logP-dddc-1,Empirical,SM34,2.32,0.2,2.83,0.2,-0.5100000000000002,0.5 +98,TFE_Attentive_FP,logP-dddc-1,Empirical,SM35,1.44,0.12,0.88,0.02,0.5599999999999999,0.5 +99,TFE_Attentive_FP,logP-dddc-1,Empirical,SM36,2.83,0.36,0.76,0.05,2.0700000000000003,0.5 +100,TFE_Attentive_FP,logP-dddc-1,Empirical,SM37,1.93,0.44,1.45,0.1,0.48,0.5 +101,TFE_Attentive_FP,logP-dddc-1,Empirical,SM38,0.81,0.02,1.03,0.07,-0.21999999999999997,0.5 +102,TFE_Attentive_FP,logP-dddc-1,Empirical,SM39,2.05,0.09,1.89,0.13,0.15999999999999992,0.5 +103,TFE_Attentive_FP,logP-dddc-1,Empirical,SM40,1.26,0.37,1.83,0.05,-0.5700000000000001,0.5 +104,TFE_Attentive_FP,logP-dddc-1,Empirical,SM41,2.04,0.08,0.58,0.02,1.46,0.5 +105,TFE_Attentive_FP,logP-dddc-1,Empirical,SM42,3.32,0.0,1.76,0.03,1.5599999999999998,0.5 +106,TFE_Attentive_FP,logP-dddc-1,Empirical,SM43,2.44,0.32,0.85,0.01,1.5899999999999999,0.5 +107,TFE_Attentive_FP,logP-dddc-1,Empirical,SM44,0.79,0.31,1.16,0.03,-0.3699999999999999,0.5 +108,TFE_Attentive_FP,logP-dddc-1,Empirical,SM45,2.13,0.1,2.55,0.04,-0.41999999999999993,0.5 +109,TFE_Attentive_FP,logP-dddc-1,Empirical,SM46,1.44,0.05,1.72,0.01,-0.28,0.5 +110,ClassicalGSG DB3,logp_DB3,Empirical,SM25,2.63,0.0,2.67,0.01,-0.040000000000000036,0.19 +111,ClassicalGSG DB3,logp_DB3,Empirical,SM26,0.7,0.0,1.04,0.01,-0.3400000000000001,0.15 +112,ClassicalGSG DB3,logp_DB3,Empirical,SM27,1.07,0.0,1.56,0.11,-0.49,0.46 +113,ClassicalGSG DB3,logp_DB3,Empirical,SM28,0.74,0.0,1.18,0.08,-0.43999999999999995,0.33 +114,ClassicalGSG DB3,logp_DB3,Empirical,SM29,1.19,0.0,1.61,0.03,-0.42000000000000015,0.43 +115,ClassicalGSG DB3,logp_DB3,Empirical,SM30,2.76,0.0,2.76,0.19,0.0,0.65 +116,ClassicalGSG DB3,logp_DB3,Empirical,SM31,2.09,0.0,1.96,0.14,0.1299999999999999,0.45 +117,ClassicalGSG DB3,logp_DB3,Empirical,SM32,3.63,0.0,2.44,0.17,1.19,0.73 +118,ClassicalGSG DB3,logp_DB3,Empirical,SM33,4.26,0.0,2.96,0.21,1.2999999999999998,0.56 +119,ClassicalGSG DB3,logp_DB3,Empirical,SM34,3.83,0.0,2.83,0.2,1.0,0.81 +120,ClassicalGSG DB3,logp_DB3,Empirical,SM35,1.03,0.0,0.88,0.02,0.15000000000000002,0.37 +121,ClassicalGSG DB3,logp_DB3,Empirical,SM36,2.32,0.0,0.76,0.05,1.5599999999999998,0.62 +122,ClassicalGSG DB3,logp_DB3,Empirical,SM37,1.38,0.0,1.45,0.1,-0.07000000000000006,0.55 +123,ClassicalGSG DB3,logp_DB3,Empirical,SM38,0.89,0.0,1.03,0.07,-0.14,0.33 +124,ClassicalGSG DB3,logp_DB3,Empirical,SM39,1.59,0.0,1.89,0.13,-0.2999999999999998,0.19 +125,ClassicalGSG DB3,logp_DB3,Empirical,SM40,1.17,0.0,1.83,0.05,-0.6600000000000001,0.17 +126,ClassicalGSG DB3,logp_DB3,Empirical,SM41,1.06,0.0,0.58,0.02,0.4800000000000001,0.38 +127,ClassicalGSG DB3,logp_DB3,Empirical,SM42,3.01,0.0,1.76,0.03,1.2499999999999998,0.67 +128,ClassicalGSG DB3,logp_DB3,Empirical,SM43,2.19,0.0,0.85,0.01,1.3399999999999999,0.38 +129,ClassicalGSG DB3,logp_DB3,Empirical,SM44,0.35,0.0,1.16,0.03,-0.8099999999999999,0.27 +130,ClassicalGSG DB3,logp_DB3,Empirical,SM45,2.0,0.0,2.55,0.04,-0.5499999999999998,0.27 +131,ClassicalGSG DB3,logp_DB3,Empirical,SM46,0.82,0.0,1.72,0.01,-0.9,0.3 +132,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM25,1.88,0.0,2.67,0.01,-0.79,1.06 +133,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM26,-0.21,0.0,1.04,0.01,-1.25,1.06 +134,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM27,1.75,0.0,1.56,0.11,0.18999999999999995,1.06 +135,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM28,0.83,0.0,1.18,0.08,-0.35,1.06 +136,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM29,1.23,0.0,1.61,0.03,-0.3800000000000001,1.06 +137,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM30,3.53,0.0,2.76,0.19,0.77,1.06 +138,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM31,1.61,0.0,1.96,0.14,-0.34999999999999987,1.06 +139,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM32,1.63,0.0,2.44,0.17,-0.81,1.06 +140,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM33,4.27,0.0,2.96,0.21,1.3099999999999996,1.06 +141,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM34,2.39,0.0,2.83,0.2,-0.43999999999999995,1.06 +142,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM35,0.77,0.0,0.88,0.02,-0.10999999999999999,1.06 +143,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM36,3.74,0.0,0.76,0.05,2.9800000000000004,1.06 +144,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM37,1.88,0.0,1.45,0.1,0.42999999999999994,1.06 +145,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM38,0.48,0.0,1.03,0.07,-0.55,1.06 +146,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM39,2.47,0.0,1.89,0.13,0.5800000000000003,1.06 +147,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM40,1.42,0.0,1.83,0.05,-0.41000000000000014,1.06 +148,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM41,0.87,0.0,0.58,0.02,0.29000000000000004,1.06 +149,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM42,3.74,0.0,1.76,0.03,1.9800000000000002,1.06 +150,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM43,1.85,0.0,0.85,0.01,1.0,1.06 +151,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM44,-0.16,0.0,1.16,0.03,-1.3199999999999998,1.06 +152,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM45,2.03,0.0,2.55,0.04,-0.52,1.06 +153,TFE IEFPCM MST,logP-IEFPCMMST-1,Physical (QM),SM46,0.95,0.0,1.72,0.01,-0.77,1.06 +154,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM25,4.23,0.01,2.67,0.01,1.5600000000000005,1.05 +155,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM26,2.39,0.01,1.04,0.01,1.35,1.05 +156,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM27,2.21,0.01,1.56,0.11,0.6499999999999999,1.05 +157,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM28,2.18,0.01,1.18,0.08,1.0000000000000002,1.05 +158,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM29,2.07,0.01,1.61,0.03,0.45999999999999974,1.05 +159,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM30,3.78,0.01,2.76,0.19,1.02,1.05 +160,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM31,3.27,0.01,1.96,0.14,1.31,1.05 +161,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM32,2.59,0.01,2.44,0.17,0.1499999999999999,1.05 +162,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM33,5.27,0.01,2.96,0.21,2.3099999999999996,1.05 +163,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM34,5.27,0.01,2.83,0.2,2.4399999999999995,1.05 +164,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM35,0.95,0.01,0.88,0.02,0.06999999999999995,1.05 +165,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM36,2.59,0.01,0.76,0.05,1.8299999999999998,1.05 +166,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM37,2.14,0.01,1.45,0.1,0.6900000000000002,1.05 +167,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM38,2.3,0.01,1.03,0.07,1.2699999999999998,1.05 +168,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM39,4.16,0.01,1.89,0.13,2.2700000000000005,1.05 +169,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM40,3.61,0.01,1.83,0.05,1.7799999999999998,1.05 +170,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM41,3.31,0.01,0.58,0.02,2.73,1.05 +171,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM42,6.26,0.01,1.76,0.03,4.5,1.05 +172,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM43,4.27,0.01,0.85,0.01,3.4199999999999995,1.05 +173,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM44,1.62,0.01,1.16,0.03,0.4600000000000002,1.05 +174,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM45,3.17,0.01,2.55,0.04,0.6200000000000001,1.05 +175,EC_RISM_wet,logP-ECRISM-1,Physical (QM),SM46,2.56,0.01,1.72,0.01,0.8400000000000001,1.05 +176,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM25,-1.54,0.0,2.67,0.01,-4.21,0.0 +177,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM26,-0.11,0.0,1.04,0.01,-1.1500000000000001,0.0 +178,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM27,-0.47,0.0,1.56,0.11,-2.0300000000000002,0.0 +179,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM28,0.23,0.0,1.18,0.08,-0.95,0.0 +180,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM29,-0.18,0.0,1.61,0.03,-1.79,0.0 +181,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM30,-1.73,0.0,2.76,0.19,-4.49,0.0 +182,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM31,-0.94,0.0,1.96,0.14,-2.9,0.0 +183,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM32,-1.5,0.0,2.44,0.17,-3.94,0.0 +184,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM33,-3.12,0.0,2.96,0.21,-6.08,0.0 +185,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM34,-2.18,0.0,2.83,0.2,-5.01,0.0 +186,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM35,0.69,0.0,0.88,0.02,-0.19000000000000006,0.0 +187,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM36,-0.58,0.0,0.76,0.05,-1.3399999999999999,0.0 +188,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM37,-0.78,0.0,1.45,0.1,-2.23,0.0 +189,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM38,1.6,0.0,1.03,0.07,0.5700000000000001,0.0 +190,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM39,-0.47,0.0,1.89,0.13,-2.36,0.0 +191,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM40,0.71,0.0,1.83,0.05,-1.12,0.0 +192,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM41,0.61,0.0,0.58,0.02,0.030000000000000027,0.0 +193,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM42,-1.06,0.0,1.76,0.03,-2.8200000000000003,0.0 +194,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM43,-0.09,0.0,0.85,0.01,-0.94,0.0 +195,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM44,1.53,0.0,1.16,0.03,0.3700000000000001,0.0 +196,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM45,0.26,0.0,2.55,0.04,-2.29,0.0 +197,TFE-NHLBI-TZVP-QM,logp-nhlbi-1,Physical (QM),SM46,0.78,0.0,1.72,0.01,-0.94,0.0 +198,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM25,2.51,0.36,2.67,0.01,-0.16000000000000014,0.5 +199,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM26,0.99,0.0,1.04,0.01,-0.050000000000000044,0.5 +200,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM27,1.59,0.15,1.56,0.11,0.030000000000000027,0.5 +201,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM28,0.84,0.36,1.18,0.08,-0.33999999999999997,0.5 +202,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM29,1.55,0.39,1.61,0.03,-0.06000000000000005,0.5 +203,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM30,2.68,0.43,2.76,0.19,-0.07999999999999963,0.5 +204,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM31,1.91,0.45,1.96,0.14,-0.050000000000000044,0.5 +205,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM32,2.29,0.13,2.44,0.17,-0.1499999999999999,0.5 +206,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM33,3.64,0.27,2.96,0.21,0.6800000000000002,0.5 +207,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM34,2.74,0.28,2.83,0.2,-0.08999999999999986,0.5 +208,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM35,1.46,0.34,0.88,0.02,0.58,0.5 +209,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM36,2.59,0.36,0.76,0.05,1.8299999999999998,0.5 +210,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM37,1.85,0.52,1.45,0.1,0.40000000000000013,0.5 +211,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM38,0.75,0.2,1.03,0.07,-0.28,0.5 +212,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM39,2.02,0.2,1.89,0.13,0.13000000000000012,0.5 +213,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM40,1.09,0.21,1.83,0.05,-0.74,0.5 +214,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM41,1.9,0.0,0.58,0.02,1.3199999999999998,0.5 +215,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM42,3.6,0.0,1.76,0.03,1.84,0.5 +216,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM43,2.41,0.08,0.85,0.01,1.56,0.5 +217,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM44,0.85,0.0,1.16,0.03,-0.30999999999999994,0.5 +218,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM45,2.42,0.1,2.55,0.04,-0.1299999999999999,0.5 +219,ffsampled_deeplearning_cl1,logP-ChrisLoschen-1,Empirical,SM46,1.28,0.16,1.72,0.01,-0.43999999999999995,0.5 +220,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM25,0.43,0.0,2.67,0.01,-2.2399999999999998,1.47 +221,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM26,-0.42,0.0,1.04,0.01,-1.46,1.47 +222,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM27,0.01,0.0,1.56,0.11,-1.55,1.47 +223,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM28,-0.79,0.0,1.18,0.08,-1.97,1.47 +224,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM29,-0.76,0.0,1.61,0.03,-2.37,1.47 +225,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM30,1.17,0.0,2.76,0.19,-1.5899999999999999,1.47 +226,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM31,-0.13,0.0,1.96,0.14,-2.09,1.47 +227,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM32,0.86,0.0,2.44,0.17,-1.58,1.47 +228,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM33,2.61,0.0,2.96,0.21,-0.3500000000000001,1.47 +229,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM34,0.92,0.0,2.83,0.2,-1.9100000000000001,1.47 +230,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM35,-0.79,0.0,0.88,0.02,-1.67,1.47 +231,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM36,-0.17,0.0,0.76,0.05,-0.93,1.47 +232,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM37,-1.04,0.0,1.45,0.1,-2.49,1.47 +233,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM38,-2.75,0.0,1.03,0.07,-3.7800000000000002,1.47 +234,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM39,-1.2,0.0,1.89,0.13,-3.09,1.47 +235,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM40,-2.17,0.0,1.83,0.05,-4.0,1.47 +236,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM41,-1.04,0.0,0.58,0.02,-1.62,1.47 +237,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM42,0.75,0.0,1.76,0.03,-1.01,1.47 +238,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM43,-1.26,0.0,0.85,0.01,-2.11,1.47 +239,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM44,-2.16,0.0,1.16,0.03,-3.3200000000000003,1.47 +240,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM45,-0.86,0.0,2.55,0.04,-3.4099999999999997,1.47 +241,TFE-SMD-solvent-opt,logP_RodriguezPaluch_SMD_2,Physical (QM),SM46,-1.87,0.0,1.72,0.01,-3.59,1.47 +242,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM25,2.74,0.91,2.67,0.01,0.07000000000000028,1.3 +243,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM26,0.09,0.3,1.04,0.01,-0.9500000000000001,1.3 +244,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM27,1.33,1.11,1.56,0.11,-0.22999999999999998,1.3 +245,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM28,-0.95,0.77,1.18,0.08,-2.13,1.3 +246,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM29,1.19,2.63,1.61,0.03,-0.42000000000000015,1.3 +247,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM30,2.21,1.43,2.76,0.19,-0.5499999999999998,1.3 +248,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM31,2.24,0.35,1.96,0.14,0.28000000000000025,1.3 +249,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM32,-0.07,1.26,2.44,0.17,-2.51,1.3 +250,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM33,4.57,0.41,2.96,0.21,1.6100000000000003,1.3 +251,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM34,3.04,2.23,2.83,0.2,0.20999999999999996,1.3 +252,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM35,0.4,1.66,0.88,0.02,-0.48,1.3 +253,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM36,2.76,1.71,0.76,0.05,1.9999999999999998,1.3 +254,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM37,2.0,2.2,1.45,0.1,0.55,1.3 +255,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM38,3.63,1.97,1.03,0.07,2.5999999999999996,1.3 +256,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM39,3.93,2.69,1.89,0.13,2.04,1.3 +257,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM40,1.58,1.29,1.83,0.05,-0.25,1.3 +258,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM41,3.37,2.16,0.58,0.02,2.79,1.3 +259,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM42,6.2,1.42,1.76,0.03,4.44,1.3 +260,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM43,3.58,1.44,0.85,0.01,2.73,1.3 +261,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM44,5.21,0.56,1.16,0.03,4.05,1.3 +262,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM45,5.64,0.52,2.55,0.04,3.09,1.3 +263,MD-EE-MCC (GAFF-TIP4P-Ew),logP-FabioFalcioni-1,Physical (MM),SM46,3.16,1.25,1.72,0.01,1.4400000000000002,1.3 +264,Chemprop,LogP_chemprop_submission,Empirical,SM33,3.5,0.09,2.96,0.21,0.54,0.53 +265,Chemprop,LogP_chemprop_submission,Empirical,SM42,3.16,0.05,1.76,0.03,1.4000000000000001,0.53 +266,Chemprop,LogP_chemprop_submission,Empirical,SM30,2.95,0.1,2.76,0.19,0.1900000000000004,0.53 +267,Chemprop,LogP_chemprop_submission,Empirical,SM34,2.63,0.15,2.83,0.2,-0.20000000000000018,0.53 +268,Chemprop,LogP_chemprop_submission,Empirical,SM43,2.51,0.1,0.85,0.01,1.6599999999999997,0.53 +269,Chemprop,LogP_chemprop_submission,Empirical,SM25,2.33,0.04,2.67,0.01,-0.33999999999999986,0.53 +270,Chemprop,LogP_chemprop_submission,Empirical,SM45,2.21,0.07,2.55,0.04,-0.33999999999999986,0.53 +271,Chemprop,LogP_chemprop_submission,Empirical,SM31,2.16,0.09,1.96,0.14,0.20000000000000018,0.53 +272,Chemprop,LogP_chemprop_submission,Empirical,SM39,2.12,0.08,1.89,0.13,0.2300000000000002,0.53 +273,Chemprop,LogP_chemprop_submission,Empirical,SM36,2.05,0.1,0.76,0.05,1.2899999999999998,0.53 +274,Chemprop,LogP_chemprop_submission,Empirical,SM32,1.91,0.12,2.44,0.17,-0.53,0.53 +275,Chemprop,LogP_chemprop_submission,Empirical,SM27,1.85,0.11,1.56,0.11,0.29000000000000004,0.53 +276,Chemprop,LogP_chemprop_submission,Empirical,SM41,1.77,0.07,0.58,0.02,1.19,0.53 +277,Chemprop,LogP_chemprop_submission,Empirical,SM46,1.52,0.1,1.72,0.01,-0.19999999999999996,0.53 +278,Chemprop,LogP_chemprop_submission,Empirical,SM29,1.42,0.08,1.61,0.03,-0.19000000000000017,0.53 +279,Chemprop,LogP_chemprop_submission,Empirical,SM40,1.37,0.09,1.83,0.05,-0.45999999999999996,0.53 +280,Chemprop,LogP_chemprop_submission,Empirical,SM37,1.36,0.11,1.45,0.1,-0.08999999999999986,0.53 +281,Chemprop,LogP_chemprop_submission,Empirical,SM26,1.11,0.06,1.04,0.01,0.07000000000000006,0.53 +282,Chemprop,LogP_chemprop_submission,Empirical,SM28,1.03,0.06,1.18,0.08,-0.1499999999999999,0.53 +283,Chemprop,LogP_chemprop_submission,Empirical,SM44,0.78,0.08,1.16,0.03,-0.3799999999999999,0.53 +284,Chemprop,LogP_chemprop_submission,Empirical,SM38,0.7,0.08,1.03,0.07,-0.33000000000000007,0.53 +285,Chemprop,LogP_chemprop_submission,Empirical,SM35,0.68,0.09,0.88,0.02,-0.19999999999999996,0.53 +286,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM25,1.76,0.08,2.67,0.01,-0.9099999999999999,2.0 +287,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM26,-0.43,0.1,1.04,0.01,-1.47,2.0 +288,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM27,1.44,0.17,1.56,0.11,-0.1200000000000001,2.0 +289,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM28,1.39,0.13,1.18,0.08,0.20999999999999996,2.0 +290,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM29,1.22,0.1,1.61,0.03,-0.3900000000000001,2.0 +291,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM30,3.55,0.19,2.76,0.19,0.79,2.0 +292,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM31,3.12,0.15,1.96,0.14,1.1600000000000001,2.0 +293,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM32,2.31,0.09,2.44,0.17,-0.1299999999999999,2.0 +294,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM33,4.63,0.19,2.96,0.21,1.67,2.0 +295,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM34,3.66,0.14,2.83,0.2,0.8300000000000001,2.0 +296,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM35,-0.07,0.22,0.88,0.02,-0.95,2.0 +297,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM36,0.89,0.2,0.76,0.05,0.13,2.0 +298,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM37,1.11,0.1,1.45,0.1,-0.33999999999999986,2.0 +299,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM38,-0.35,0.13,1.03,0.07,-1.38,2.0 +300,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM39,2.02,0.29,1.89,0.13,0.13000000000000012,2.0 +301,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM40,0.62,0.15,1.83,0.05,-1.21,2.0 +302,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM41,2.7,0.09,0.58,0.02,2.12,2.0 +303,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM42,4.54,0.17,1.76,0.03,2.7800000000000002,2.0 +304,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM43,4.17,0.1,0.85,0.01,3.32,2.0 +305,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM44,2.49,0.06,1.16,0.03,1.3300000000000003,2.0 +306,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM45,4.13,0.18,2.55,0.04,1.58,2.0 +307,NES-1 (GAFF2/OPC3) B,logP-PieroProcacci-NES1-B,Physical (MM),SM46,3.72,0.11,1.72,0.01,2.0,2.0 +308,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM25,-1.81,0.38,2.67,0.01,-4.48,0.44 +309,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM26,-1.05,0.32,1.04,0.01,-2.09,0.44 +310,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM27,-1.22,0.36,1.56,0.11,-2.7800000000000002,0.44 +311,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM28,-1.35,0.23,1.18,0.08,-2.5300000000000002,0.44 +312,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM29,-1.23,0.44,1.61,0.03,-2.84,0.44 +313,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM30,-1.79,0.51,2.76,0.19,-4.55,0.44 +314,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM31,-1.43,0.36,1.96,0.14,-3.3899999999999997,0.44 +315,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM32,-1.53,0.42,2.44,0.17,-3.9699999999999998,0.44 +316,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM33,-2.17,0.44,2.96,0.21,-5.13,0.44 +317,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM34,-1.61,0.54,2.83,0.2,-4.44,0.44 +318,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM35,-1.32,0.42,0.88,0.02,-2.2,0.44 +319,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM36,-1.85,0.43,0.76,0.05,-2.6100000000000003,0.44 +320,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM37,-1.41,0.46,1.45,0.1,-2.86,0.44 +321,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM38,-1.33,0.31,1.03,0.07,-2.3600000000000003,0.44 +322,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM39,-1.84,0.4,1.89,0.13,-3.73,0.44 +323,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM40,-1.4,0.4,1.83,0.05,-3.23,0.44 +324,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM41,-1.09,0.28,0.58,0.02,-1.67,0.44 +325,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM42,-1.63,0.43,1.76,0.03,-3.3899999999999997,0.44 +326,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM43,-1.33,0.42,0.85,0.01,-2.18,0.44 +327,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM44,-0.99,0.36,1.16,0.03,-2.15,0.44 +328,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM45,-1.47,0.32,2.55,0.04,-4.02,0.44 +329,Ensemble Martel,logp_ensemble_logp_model1,Empirical,SM46,-1.15,0.21,1.72,0.01,-2.87,0.44 330,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM25,0.43,0.36,2.67,0.01,-2.2399999999999998,0.8 331,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM26,-0.55,0.36,1.04,0.01,-1.59,0.8 332,TFE b3lypd3,logP-EvrimArslan-6,Physical (QM),SM27,0.49,0.36,1.56,0.11,-1.07,0.8 diff --git a/physical_property/logP/analysis/logP_predictions/logP-JudithWarnauDassaultSystemes.csv b/physical_property/logP/analysis/logP_predictions/logP-JudithWarnau3DS_resubmission.csv similarity index 87% rename from physical_property/logP/analysis/logP_predictions/logP-JudithWarnauDassaultSystemes.csv rename to physical_property/logP/analysis/logP_predictions/logP-JudithWarnau3DS_resubmission.csv index 7528e015..22e86f31 100644 --- a/physical_property/logP/analysis/logP_predictions/logP-JudithWarnauDassaultSystemes.csv +++ b/physical_property/logP/analysis/logP_predictions/logP-JudithWarnau3DS_resubmission.csv @@ -4,7 +4,7 @@ # predictions, name of method, software listing, and method description. # These elements must be provided in the order shown with their respective headers. # -# Any line that begins with a # is considered a comment and will be ignored when parsing. +# Any line that begins with a # is considered a comment and will be ignored when parsing.,,,, # # # PREDICTION SECTION @@ -23,9 +23,9 @@ # Your transfer free energy prediction for the neutral form does NOT have to be `SMXX_micro000` (which is the challenge provided neutral microstate). # If you use a microstate other than the challenge provided microstate, please fill out the `Molecule ID/IDs considered (no commas)` section using a molecule ID in the form of `SMXX_extra001` (number can vary) and please list the molecule ID and it's SMILES string in your methods description in the `METHOD DESCRIPTION SECTION`.,,, # -# Only one entry in the second column (`Molecule ID/IDs considered (no commas)`) is required, but you should list all IDs considered/input to your calculations. See challenge instructions. +# Only one entry in the second column (`Molecule ID/IDs considered (no commas)`) is required, but you should list all IDs considered/input to your calculations. See challenge instructions.,,, # -# If you have evaluated additional microstates then the molecule ID used in the `Molecule ID/IDs considered (no commas)` section needs to be in the format: `SMXX_extra001` (number can vary). +# If you have evaluated additional microstates then the molecule ID used in the `Molecule ID/IDs considered (no commas)` section needs to be in the format: `SMXX_extra001` (number can vary).,,,, # If multiple microstates are used, please report the order of population in the aqueous phase in descending order. # Please list microstate populations, SMILES strings and the molecule IDs in the `METHOD DESCRIPTION SECTION` section further below. # @@ -33,28 +33,28 @@ # # Predictions: -SM25,SM25_extra001,-5.30,0.1,0.6 -SM26,SM26_micro000,-2.78,0.1,0.6 -SM27, SM27_micro000,-3.45,0.1,0.6 -SM28, SM28_micro000,-2.00,0.1,0.6 -SM29, SM29_micro000,-2.93,0.1,0.6 -SM30, SM30_micro000,-4.72,0.1,0.6 -SM31, SM31_micro000,-4.48,0.1,0.6 -SM32, SM32_micro000,-4.40,0.1,0.6 -SM33, SM33_micro000,-6.91,0.1,0.6 -SM34, SM34_micro000,-6.11,0.1,0.6 -SM35, SM35_micro002 SM35_micro000,-1.99,0.1,0.6 -SM36, SM36_micro002 SM36_micro000,-4.26,0.1,0.6 -SM37, SM37_micro000 SM37_micro003,-3.46,0.1,0.6 -SM38, SM38_micro000,-2.07,0.1,0.6 -SM39, SM39_micro000,-3.65,0.1,0.6 -SM40, SM40_micro000,-3.69,0.1,0.6 -SM41, SM41_micro000 SM41_extra001,-3.13,0.1,0.6 -SM42, SM42_extra001 SM42_micro000,-5.87,0.1,0.6 -SM43, SM43_extra001 SM43_micro000,-4.66,0.1,0.6 -SM44, SM44_micro000 SM44_extra001,-1.75,0.1,0.6 -SM45, SM45_micro000 SM45_extra001,-4.07,0.1,0.6 -SM46, SM46_micro000 SM46_extra001,-3.12,0.1,0.6 +SM25,SM25_extra001,-4.18,0.1,0.6 +SM26,SM26_micro000,-1.66,0.1,0.6 +SM27, SM27_micro000,-2.32,0.1,0.6 +SM28, SM28_micro000,-0.88,0.1,0.6 +SM29, SM29_micro000,-1.80,0.1,0.6 +SM30, SM30_micro000,-3.60,0.1,0.6 +SM31, SM31_micro000,-3.36,0.1,0.6 +SM32, SM32_micro000,-3.27,0.1,0.6 +SM33, SM33_micro000,-5.79,0.1,0.6 +SM34, SM34_micro000,-4.99,0.1,0.6 +SM35, SM35_micro002 SM35_micro000,-0.87,0.1,0.6 +SM36, SM36_micro002 SM36_micro000,-3.13,0.1,0.6 +SM37, SM37_micro000 SM37_micro003,-2.34,0.1,0.6 +SM38, SM38_micro000,-0.95,0.1,0.6 +SM39, SM39_micro000,-2.53,0.1,0.6 +SM40, SM40_micro000,-2.57,0.1,0.6 +SM41, SM41_micro000 SM41_extra001,-2.01,0.1,0.6 +SM42, SM42_extra001 SM42_micro000,-4.75,0.1,0.6 +SM43, SM43_extra001 SM43_micro000,-3.53,0.1,0.6 +SM44, SM44_micro000 SM44_extra001,-0.63,0.1,0.6 +SM45, SM45_micro000 SM45_extra001,-2.94,0.1,0.6 +SM46, SM46_micro000 SM46_extra001,-2.00,0.1,0.6 # # @@ -98,7 +98,7 @@ Compute time: # Provide a detailed description of the hardware used to run the simulations. # The 'Computing and hardware:' keyword is required as shown here. Computing and hardware: -The average compute time across all molecule was estimated by taking the conformationally most demanding molecule SM36 and conducting a conformer search on standard Think Pad Laptop (Intel Core i7-985H CPU 2.6 GHz, 32GB RAM). +The total average time per molecule was estimated by taking the conformationally most demanding molecule SM36 and conducting a conformer search on standard Think Pad Laptop (Intel Core i7-985H CPU 2.6 GHz, 32GB RAM). The estimated time on this hardware is 9 CPU-days per molecule including all considered microstates. The average time per microstate is 3 CPU-days. In total, we performed more than 8500 BP-TZVP-COSMO geometry optimizations on various standard CPUs. @@ -147,7 +147,7 @@ The final set of the neutral state contains only those conformers and states tha This set may contain various microstates, if they have not been identified as irrelevant in one of the steps before. 4) The COSMOtherm software, version 2020, was used to calculate the free energy difference for each molecule set from step 2 and to calculate the relative weight of the microstates in water. All free energy calculations were carried out using the BP-TZVPD-FINE 20 level of COSMO-RS in COSMOtherm. -Within the used COSMO-RS an ensemble of conformers and microstates is automatically used and weighted according to the total free energy in the respective liquid phase, i.e. different weights are used in water and octanol. +Within the used COSMO-RS an ensemble of conformers and microstates is automatically used and weighted according to the total free energy in the rspective liquid phase, i.e. different weights are used in water and octanol. The applied COSMO-RS version BP-TZVPD-FINE 20 shows a general root mean square deviation (RMSD) of 0.6 kcal/mol with regard to experimental octanol/water partitioning data. COSMO-RS algorithm by itself has no statistical error. The overall workflow including the conformational search (or molecule or state) has a statistical noise smaller than 0.1 kcal/mol.