update hindsight data from remote

asapdiscovery · Mar 31, 2024 · eb66f0d · eb66f0d
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commit eb66f0d
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Showing 38 changed files with 26 additions and 26 deletions.
diff --git a/plots/detail/docking/cross_moleculeset/2024-03-31_all_vs_cdd.png b/plots/detail/docking/cross_moleculeset/2024-03-31_all_vs_cdd.png
diff --git a/plots/detail/docking/per_moleculeset/2023-04-12_cyclic_amines_statistics.csv b/plots/detail/docking/per_moleculeset/2023-04-12_cyclic_amines_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,0.8547654445300724,1.0169361081319186,0.18914753808190943,0.15829059829059827,0.08923076923076924
-95CI_LOW,0.6406336060429922,0.815803268830364,-0.18477190531049592,-0.22836638055190983,-0.20615384615384605
-95CI_HIGH,1.064364210452794,1.2391808636575061,0.6339626582299982,0.6050231912617525,0.4067573583972298
+95CI_LOW,0.6416120575039226,0.8178579876836589,-0.17884599324106198,-0.22731285226641218,-0.2062268743914302
+95CI_HIGH,1.0586558331310085,1.2323080981662131,0.6399881167147381,0.6052554955573444,0.40975568043971944
diff --git a/plots/detail/docking/per_moleculeset/2023-06-29_mac1_hinge_replacements_statistics.csv b/plots/detail/docking/per_moleculeset/2023-06-29_mac1_hinge_replacements_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,2.343075181052499,2.7983328882783156,0.08284298456763413,0.4928053803045812,0.41403933560541256
-95CI_LOW,1.0141349126065315,1.5070733194448351,,,
-95CI_HIGH,3.397120494395036,4.175560631269252,,,
+95CI_LOW,1.0388393900407915,1.4900442231657571,,,
+95CI_HIGH,3.3956866961613046,4.176389705177598,,,
diff --git a/...tail/docking/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_statistics.csv b/...tail/docking/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,1.8088988941269328,2.1299753066764984,-0.293257150304484,-0.09090909090909091,-0.1272727272727273
-95CI_LOW,1.1307263795598184,1.4873669351758374,-0.8856066125667603,-0.7029449423815621,-0.6014842300556587
-95CI_HIGH,2.449040852567518,2.8587858798455468,0.24333279507020322,0.6052609427609426,0.42545454545454536
+95CI_LOW,1.1302560410676832,1.50000010536544,-0.871921308361727,-0.7056508216702388,-0.6014842300556587
+95CI_HIGH,2.4340590402078286,2.8574628152070445,0.2505101589071511,0.5971430954002419,0.41892393320964744
diff --git a/...tail/docking/per_moleculeset/2023-07-31-MAC1-FEP-retro-docking-stereo-test_statistics.csv b/...tail/docking/per_moleculeset/2023-07-31-MAC1-FEP-retro-docking-stereo-test_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,0.8255023176944225,1.1045475654378525,0.2554112988477144,0.30754829033049175,0.2635231383473649
-95CI_LOW,0.4387936653847908,0.7465109628058499,,,
-95CI_HIGH,1.1692400737305089,1.53751191020257,,,
+95CI_LOW,0.4528226724061044,0.7529969676711474,,,
+95CI_HIGH,1.1607239171960662,1.5356284222800862,,,
diff --git a/plots/detail/docking/per_moleculeset/2023-08-3_big_szybki_enumerated_docking_statistics.csv b/plots/detail/docking/per_moleculeset/2023-08-3_big_szybki_enumerated_docking_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,1.7697070040596308,2.125814828523575,-0.01539423863631205,0.00027475987349947036,0.004972665792744201
-95CI_LOW,1.4690099554506268,1.8229542714595555,-0.24343052988801897,-0.24603875133643208,-0.15899522197923135
-95CI_HIGH,2.055712999431858,2.441099492723313,0.20956007612109664,0.24480130128267966,0.16944443780981214
+95CI_LOW,1.4739102492347258,1.8292819733020251,-0.250124329409815,-0.2508208210920732,-0.16381675033583032
+95CI_HIGH,2.0448913233677515,2.442501977819049,0.20990936619982167,0.24372063658389023,0.1707912747195608
diff --git a/...il/docking/per_moleculeset/2023-11-08_docking_e2e_test_full_cdd_sars2_mpro_statistics.csv b/...il/docking/per_moleculeset/2023-11-08_docking_e2e_test_full_cdd_sars2_mpro_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,2.0380386512077595,2.4095167795268773,0.06077999635062295,0.1388265087591749,0.0958793382837369
-95CI_LOW,1.8978583427818227,2.2789497376986025,-0.04628475424543846,0.026771735188624357,0.021045447494369568
-95CI_HIGH,2.178740160766897,2.5403736308382188,0.16508444460621896,0.24734174820844898,0.17095189021342755
+95CI_LOW,1.8968990660114766,2.282351598448176,-0.046401396120744315,0.028365757451662837,0.020928996977003123
+95CI_HIGH,2.1776503287050986,2.5406429042571017,0.16643108868446033,0.24823907455780556,0.17005923463849265
diff --git a/plots/detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_statistics.csv b/plots/detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,1.6973917529512075,1.9296800113851365,0.16888118803982463,0.15753315631039488,0.11161160477667921
-95CI_LOW,1.525162603364184,1.773094770795475,-0.009501953424961351,-0.036219163280763134,-0.030652101010923
-95CI_HIGH,1.8724945984751444,2.093371313761061,0.37048694763718115,0.35633873685090345,0.25763193512953425
+95CI_LOW,1.527927391013788,1.772976459729203,-0.005684820344658781,-0.03872194013407765,-0.028628046239755484
+95CI_HIGH,1.8716861352879213,2.0937230314601196,0.3733235627583038,0.3618095464511393,0.25623119705320785
diff --git a/plots/detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv b/plots/detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,1.7297681946694654,2.1212750354334675,0.07347891266532684,0.14508460073145932,0.09788465624854022
-95CI_LOW,1.6344691797671853,2.023127820891502,-0.0016264343666956005,0.0698462117004851,0.044908926830515644
-95CI_HIGH,1.82372665936923,2.221105846704431,0.14767025392855263,0.22328335485113993,0.15032660702619355
+95CI_LOW,1.6354592462823438,2.024418825930147,-0.00014379341024489678,0.06873917333043977,0.04454731158106415
+95CI_HIGH,1.8238547629111215,2.2194841910340033,0.1463981108124117,0.2220668142002606,0.1506209503972642
diff --git a/plots/detail/docking/per_moleculeset/RuleDesign_AllRules-ASAP-0000272_statistics.csv b/plots/detail/docking/per_moleculeset/RuleDesign_AllRules-ASAP-0000272_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,1.3094271566781501,1.5540770952011675,-0.09715465609913844,0.07878787878787878,0.022222222222222223
-95CI_LOW,0.7721394011169105,1.0317159389054114,-0.7231137739554645,-0.476472830412896,-0.43174603174603166
-95CI_HIGH,1.7943246005458082,2.121046200210745,0.4083628432404931,0.8179531160663237,0.5707602339181287
+95CI_LOW,0.7613679111021943,1.039229354235784,-0.7273220537539224,-0.4659653679653656,-0.4292397660818714
+95CI_HIGH,1.795136496465238,2.1239067497708572,0.40620822121708,0.8077680652680644,0.5450542005420027
diff --git a/plots/detail/docking/per_moleculeset/test_big_scale_hmo_statistics.csv b/plots/detail/docking/per_moleculeset/test_big_scale_hmo_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,1.2943042985931752,1.6970869238748827,0.2677161048154186,0.38918334651666897,0.2776526650767561
-95CI_LOW,1.1294790117727522,1.5032478439293882,0.1078222188888242,0.25462510102553115,0.1794194660257184
-95CI_HIGH,1.448487664764843,1.8962625798925543,0.4235768677190463,0.5356262391241327,0.37836929352260124
+95CI_LOW,1.132345716278381,1.4967118978378504,0.1064506641906407,0.253301254119939,0.18136984045160515
+95CI_HIGH,1.450313671840091,1.8989014757981248,0.4304185211789463,0.5340809669485026,0.3811095478079894
diff --git a/plots/detail/fecs/all_fecs_all_msets/2024-03-31_MERS-CoV-Mpro.png b/plots/detail/fecs/all_fecs_all_msets/2024-03-31_MERS-CoV-Mpro.png
diff --git a/plots/detail/fecs/all_fecs_all_msets/2024-03-31_SARS-CoV-2-Mpro.png b/plots/detail/fecs/all_fecs_all_msets/2024-03-31_SARS-CoV-2-Mpro.png
diff --git a/plots/detail/fecs/all_fecs_all_targets_all_msets/2024-03-31.png b/plots/detail/fecs/all_fecs_all_targets_all_msets/2024-03-31.png
diff --git a/plots/detail/ml-gat/cross_moleculeset/2024-03-31_all_vs_cdd.png b/plots/detail/ml-gat/cross_moleculeset/2024-03-31_all_vs_cdd.png
diff --git a/plots/detail/ml-gat/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv b/plots/detail/ml-gat/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,1.1628687551220873,1.4468298143095748,0.1958273781114682,0.25296503806367193,0.16794763888618314
-95CI_LOW,1.095371770008282,1.3710545747695237,0.1287115286015077,0.18352545291879774,0.12101408011885811
-95CI_HIGH,1.22762154483869,1.52411289357695,0.26329597607315036,0.3256185766144084,0.2158434557486867
+95CI_LOW,1.0947038300273588,1.3704911639859394,0.12756322594233693,0.18595737130249035,0.12101332464638176
+95CI_HIGH,1.229332432247168,1.5225970647565437,0.2645493059179014,0.3237717674517999,0.21632085726780842
diff --git a/plots/detail/ml-schnet/cross_moleculeset/2024-03-31_all_vs_cdd.png b/plots/detail/ml-schnet/cross_moleculeset/2024-03-31_all_vs_cdd.png
diff --git a/...il/ml-schnet/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_statistics.csv b/...il/ml-schnet/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,2.545211066842079,2.68904183306923,0.461499953590371,0.4147058823529412,0.31666666666666665
-95CI_LOW,2.132607291799784,2.3289337473346605,0.14575472430993575,0.01827501964557743,-0.04808259587020647
-95CI_HIGH,2.9751347265958783,3.107231737103899,0.9593392727257392,0.9667457534448224,0.7343450798822483
+95CI_LOW,2.1364719118118285,2.331898803415663,0.1472083604882961,0.023441615452150844,-0.04808259587020647
+95CI_HIGH,2.985929346734285,3.090551160529904,0.9582644101349373,0.9697323838324716,0.7307661643944826
diff --git a/plots/detail/ml-schnet/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv b/plots/detail/ml-schnet/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,1.311029517430639,1.6381875203526572,0.45687959236700015,0.455351599692279,0.3109636320480529
-95CI_LOW,1.2351364838648873,1.5563337160266693,0.3984366679688509,0.3950393693273162,0.26821558539324647
-95CI_HIGH,1.3856298575559265,1.7175315723103155,0.5182104339855733,0.5196848795632665,0.3574367523448833
+95CI_LOW,1.2353062249069982,1.5595232643237693,0.3990041150664586,0.3946561752556992,0.267472406135914
+95CI_HIGH,1.3865939427129252,1.7185839448080236,0.5206102915403261,0.5188060638281342,0.3559772439469615
diff --git a/plots/detail/stat_progressions/2024-03-31_docking_kendalltau.png b/plots/detail/stat_progressions/2024-03-31_docking_kendalltau.png
diff --git a/plots/detail/stat_progressions/2024-03-31_docking_mae.png b/plots/detail/stat_progressions/2024-03-31_docking_mae.png
diff --git a/plots/detail/stat_progressions/2024-03-31_docking_pearsonr.png b/plots/detail/stat_progressions/2024-03-31_docking_pearsonr.png
diff --git a/plots/detail/stat_progressions/2024-03-31_docking_rmse.png b/plots/detail/stat_progressions/2024-03-31_docking_rmse.png
diff --git a/plots/detail/stat_progressions/2024-03-31_docking_spearmanrho.png b/plots/detail/stat_progressions/2024-03-31_docking_spearmanrho.png
diff --git a/plots/detail/stat_progressions/2024-03-31_ml-gat_kendalltau.png b/plots/detail/stat_progressions/2024-03-31_ml-gat_kendalltau.png
diff --git a/plots/detail/stat_progressions/2024-03-31_ml-gat_mae.png b/plots/detail/stat_progressions/2024-03-31_ml-gat_mae.png
diff --git a/plots/detail/stat_progressions/2024-03-31_ml-gat_pearsonr.png b/plots/detail/stat_progressions/2024-03-31_ml-gat_pearsonr.png
diff --git a/plots/detail/stat_progressions/2024-03-31_ml-gat_rmse.png b/plots/detail/stat_progressions/2024-03-31_ml-gat_rmse.png
diff --git a/plots/detail/stat_progressions/2024-03-31_ml-gat_spearmanrho.png b/plots/detail/stat_progressions/2024-03-31_ml-gat_spearmanrho.png
diff --git a/plots/detail/stat_progressions/2024-03-31_ml-schnet_kendalltau.png b/plots/detail/stat_progressions/2024-03-31_ml-schnet_kendalltau.png
diff --git a/plots/detail/stat_progressions/2024-03-31_ml-schnet_mae.png b/plots/detail/stat_progressions/2024-03-31_ml-schnet_mae.png
diff --git a/plots/detail/stat_progressions/2024-03-31_ml-schnet_pearsonr.png b/plots/detail/stat_progressions/2024-03-31_ml-schnet_pearsonr.png
diff --git a/plots/detail/stat_progressions/2024-03-31_ml-schnet_rmse.png b/plots/detail/stat_progressions/2024-03-31_ml-schnet_rmse.png
diff --git a/plots/detail/stat_progressions/2024-03-31_ml-schnet_spearmanrho.png b/plots/detail/stat_progressions/2024-03-31_ml-schnet_spearmanrho.png
diff --git a/plots/frontpage/docking.png b/plots/frontpage/docking.png
diff --git a/plots/frontpage/fecs.png b/plots/frontpage/fecs.png
diff --git a/plots/frontpage/ml-gat.png b/plots/frontpage/ml-gat.png
diff --git a/plots/frontpage/ml-schnet.png b/plots/frontpage/ml-schnet.png