results(pdbbind): #113 gvpl and gvpl_aflow

jyaacoub · Jul 29, 2024 · c395e7b · c395e7b
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Showing 2 changed files with 23 additions and 3 deletions.
diff --git a/results/v113/model_media/model_stats.csv b/results/v113/model_media/model_stats.csv
@@ -33,7 +33,7 @@ DGM_kiba3D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_o
 DGM_kiba1D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.6572547696170707,0.4910169881324348,0.4223030308489566,0.5056608650145961,0.4887140404038343,0.7110983511544631
 DGM_kiba0D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.7034265325632763,0.5925355722791278,0.5277625252545413,0.4342528236949791,0.4414575484107895,0.6589786215765874
 DGM_kiba2D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.7048145943290888,0.5949726563519002,0.5309972890766975,0.4319786589236721,0.4397173516202035,0.657250834098879
-DGM_kiba4D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.701385350951551,0.5879330884340543,0.5238489684293576,0.43711720760821254,0.44305434527103205,0.6611484005941575
+DGM_kiba4D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.701385350951551,0.5879330884340543,0.5238489684293576,0.4371172076082125,0.443054345271032,0.6611484005941575
 DGM_PDBbind0D_nomsaF_binaryE_64B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.6655853516013849,0.4884783169365537,0.4768266531852068,2.716448143336347,1.29524747639392,1.648165083763258
 DGM_PDBbind1D_nomsaF_binaryE_64B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.6616134720685233,0.4760514005042608,0.465349083935074,2.7772597147478297,1.309049959958126,1.6665112405104952
 DGM_PDBbind2D_nomsaF_binaryE_64B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.6547720831157129,0.4674109621848075,0.4473761042353416,2.911396055546887,1.350302681084595,1.7062813529857517
@@ -46,6 +46,16 @@ GVPLM_kiba4D_nomsaF_binaryE_32B_3.372637625954074e-05LR_0.09399264336737133D_200
 GVPLM_kiba2D_nomsaF_binaryE_32B_3.372637625954074e-05LR_0.09399264336737133D_2000E_gvpLF_binaryLE,0.6999996243009051,0.5844167249718527,0.5172933123278608,1.1060115689114345,0.8743866055307609,1.051670846278166
 GVPLM_kiba4D_nomsaF_aflowE_16B_0.00010990897170411903LR_0.03599877069828837D_2000E_gvpLF_binaryLE,0.7028775926753292,0.5511820968815552,0.5274587057439738,0.5191856014604727,0.464434987594827,0.7205453500373676
 GVPLM_kiba3D_nomsaF_aflowE_16B_0.00010990897170411903LR_0.03599877069828837D_2000E_gvpLF_binaryLE,0.6974533040075589,0.5366909353583093,0.5092679820627712,0.5267452909346243,0.4756001094118965,0.7257722031978245
-GVPLM_kiba2D_nomsaF_aflowE_16B_0.00010990897170411903LR_0.03599877069828837D_2000E_gvpLF_binaryLE,0.6914933128392398,0.5535320315157304,0.49916906416324947,0.5167043183823063,0.46841519355949945,0.7188214787986696
+GVPLM_kiba2D_nomsaF_aflowE_16B_0.00010990897170411903LR_0.03599877069828837D_2000E_gvpLF_binaryLE,0.6914933128392398,0.5535320315157304,0.4991690641632494,0.5167043183823063,0.4684151935594994,0.7188214787986696
 GVPLM_kiba0D_nomsaF_aflowE_16B_0.00010990897170411903LR_0.03599877069828837D_2000E_gvpLF_binaryLE,0.667835957156033,0.5118338017508158,0.4512406693094591,0.529732104745498,0.4987863530176246,0.7278269744558098
 GVPLM_kiba1D_nomsaF_aflowE_16B_0.00010990897170411903LR_0.03599877069828837D_2000E_gvpLF_binaryLE,0.673244203521782,0.5584520336614822,0.4601543459719329,0.4634166140494674,0.4859944296833685,0.6807470999199831
+DGM_PDBbind0D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.5,,,3.4182907626961336,1.4994075870215695,1.8488620182956144
+DGM_PDBbind1D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.5007066821937181,0.038214548483191,0.0037893479451263,3.4747609352089994,1.5185222442497732,1.864071064956752
+DGM_PDBbind2D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.5000473143129389,0.0065482511633214,0.0077853856938565,3.55397849703766,1.5411690941151477,1.8851998559934329
+DGM_PDBbind3D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.5,,,3.6010645245915747,1.553675811370748,1.8976471022272752
+DGM_PDBbind4D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.5,,,3.472537530411251,1.5178422226480432,1.8634745853945127
+GVPLM_PDBbind0D_nomsaF_aflowE_128B_0.00020048122460779208LR_0.042268679447260635D_2000E_gvpLF_binaryLE,0.5675107531975828,0.2012549479389283,0.1972868580568649,3.521371768804649,1.5340581613048625,1.876531845934049
+GVPLM_PDBbind1D_nomsaF_aflowE_128B_0.00020048122460779208LR_0.042268679447260635D_2000E_gvpLF_binaryLE,0.6351386534675363,0.4162576037033809,0.393776329694548,2.952582892735166,1.3614234164872832,1.7183081483643048
+GVPLM_PDBbind2D_nomsaF_aflowE_128B_0.00020048122460779208LR_0.042268679447260635D_2000E_gvpLF_binaryLE,0.6073794252279185,0.300904510298725,0.3141960696982953,3.5527159664685373,1.497829202900039,1.8848649730069624
+GVPLM_PDBbind3D_nomsaF_aflowE_128B_0.00020048122460779208LR_0.042268679447260635D_2000E_gvpLF_binaryLE,0.5544194125815396,0.1962498205943712,0.1602389373350445,3.559013089849939,1.5262607894024975,1.886534677616592
+GVPLM_PDBbind4D_nomsaF_aflowE_128B_0.00020048122460779208LR_0.042268679447260635D_2000E_gvpLF_binaryLE,0.6222734472562935,0.38283753210340116,0.3603062880559139,3.0631035175351524,1.389417946315663,1.7501724250870692
diff --git a/results/v113/model_media/model_stats_val.csv b/results/v113/model_media/model_stats_val.csv
@@ -33,7 +33,7 @@ DGM_kiba3D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_o
 DGM_kiba1D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.7169797416293802,0.6527045139380728,0.5592661699267665,0.3368578002681257,0.3921905937173818,0.5803945212251109
 DGM_kiba0D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.7128444726133566,0.6469405510839773,0.5484484334329713,0.336774733412883,0.4184534194805188,0.5803229561312244
 DGM_kiba2D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.7033453012745192,0.6072209463563496,0.5174763874796517,0.4390207180018329,0.4649270940615934,0.6625863853127628
-DGM_kiba4D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.7023830999958538,0.639949133525287,0.5151496892582399,0.40105347469958885,0.4409018537119612,0.6332878292684843
+DGM_kiba4D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.7023830999958538,0.639949133525287,0.5151496892582399,0.4010534746995888,0.4409018537119612,0.6332878292684843
 DGM_PDBbind0D_nomsaF_binaryE_64B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.667185125919345,0.4916330475527956,0.4742033800137094,2.573515761007047,1.247796092498501,1.604218115159858
 DGM_PDBbind1D_nomsaF_binaryE_64B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.6918743579083576,0.5545547118073524,0.5483030524092783,2.511534059876986,1.2495642605282011,1.5847820228274254
 DGM_PDBbind2D_nomsaF_binaryE_64B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.6664571269002308,0.5086157319827234,0.4766146235124788,2.7894558492182133,1.3283703922279295,1.6701664136301548
@@ -49,3 +49,13 @@ GVPLM_kiba3D_nomsaF_aflowE_16B_0.00010990897170411903LR_0.03599877069828837D_200
 GVPLM_kiba2D_nomsaF_aflowE_16B_0.00010990897170411903LR_0.03599877069828837D_2000E_gvpLF_binaryLE,0.7926024955332317,0.7374112888096318,0.7063431040772125,0.32468252989801,0.3579667507508575,0.5698092048203591
 GVPLM_kiba0D_nomsaF_aflowE_16B_0.00010990897170411903LR_0.03599877069828837D_2000E_gvpLF_binaryLE,0.6669854507035494,0.5525438589938947,0.4355859541059588,0.4115128362890195,0.4456888421443692,0.6414926626930503
 GVPLM_kiba1D_nomsaF_aflowE_16B_0.00010990897170411903LR_0.03599877069828837D_2000E_gvpLF_binaryLE,0.6989377849970573,0.6478510815311954,0.515693387777559,0.3561253610107396,0.4216625264430977,0.5967623991261007
+DGM_PDBbind0D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.5125715405607719,0.2793381742071084,0.1926536143404282,3.346598030093213,1.4805904418459894,1.829370938353732
+DGM_PDBbind1D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.5107971942443016,0.0312432003865885,0.0308374960271485,3.5631682917172403,1.5458264870189105,1.887635635316636
+DGM_PDBbind2D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.5277274707626068,0.358671071267003,0.2830406326274937,3.6322764505727583,1.5248606967243108,1.905853208033808
+DGM_PDBbind3D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.51955000029021,0.3102068840467967,0.2386819219389774,3.410729951552425,1.478064934361954,1.8468161661498488
+DGM_PDBbind4D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.5275270713061986,0.3631722071531414,0.2847957039355699,3.1869078443560386,1.4534702110049291,1.7851912626819677
+GVPLM_PDBbind0D_nomsaF_aflowE_128B_0.00020048122460779208LR_0.042268679447260635D_2000E_gvpLF_binaryLE,0.5596497975350556,0.2543017795335043,0.1766358807164376,3.113015575178155,1.445382858916236,1.7643739896003214
+GVPLM_PDBbind1D_nomsaF_aflowE_128B_0.00020048122460779208LR_0.042268679447260635D_2000E_gvpLF_binaryLE,0.6600679137627058,0.4711013339427787,0.4650543790596504,2.884138926557529,1.3550213658092014,1.698275279970102
+GVPLM_PDBbind2D_nomsaF_aflowE_128B_0.00020048122460779208LR_0.042268679447260635D_2000E_gvpLF_binaryLE,0.6141731947137768,0.3644634107975009,0.3328003860926398,3.1989141378067982,1.408361079518094,1.788550848538223
+GVPLM_PDBbind3D_nomsaF_aflowE_128B_0.00020048122460779208LR_0.042268679447260635D_2000E_gvpLF_binaryLE,0.5536881344717306,0.192581089791613,0.1606937190574807,3.4912679264408366,1.4810306765899366,1.8684934911422184
+GVPLM_PDBbind4D_nomsaF_aflowE_128B_0.00020048122460779208LR_0.042268679447260635D_2000E_gvpLF_binaryLE,0.628428758706968,0.3807074065686098,0.3759327635419598,2.9551973425576046,1.3590244197523815,1.7190687428249065