results(pdbbind): retrained DG and aflow on random split #128

results/v128/model_media/model_stats.csv

@@ -0,0 +1,11 @@
+run,cindex,pearson,spearman,mse,mae,rmse
+DGM_PDBbind1D_nomsaF_binaryE_64B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.6700303728768234,0.5066764643691913,0.4877355421142711,2.8944340651943885,1.3393119536913358,1.7013036369779466
+DGM_PDBbind0D_nomsaF_binaryE_64B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.6920256384153837,0.5521166195053873,0.5492833432385198,2.6901810056403943,1.2902274471429678,1.6401771263008134
+DGM_PDBbind2D_nomsaF_binaryE_64B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.6860817317553821,0.5349021289716281,0.5292561754408733,2.783316931934153,1.3007997966913076,1.668327585318349
+DGM_PDBbind4D_nomsaF_binaryE_64B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.6814616054321716,0.5209332896962908,0.5205006093028853,2.791164015918997,1.3129914098152748,1.6706777115646805
+DGM_PDBbind3D_nomsaF_binaryE_64B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.6886407871725875,0.5377497788348156,0.536984917834154,2.7892612584388665,1.3068153142929078,1.6701081577068195
+DGM_PDBbind0D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.6791215578161572,0.5426811555689641,0.5087142971057145,2.7253219488991136,1.2940673363869717,1.6508549145515827
+DGM_PDBbind2D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.6935974149775556,0.5590003871276702,0.5527753938595599,2.613210370957274,1.2817467006748329,1.616542721661656
+DGM_PDBbind1D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.6776316790562161,0.5208748506408137,0.5056665537333501,2.79682269540488,1.3061289907536988,1.672370382243383
+DGM_PDBbind3D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.6772535031619085,0.5129702979170532,0.5079117445737773,2.876293932539623,1.343678560827124,1.69596401274898
+DGM_PDBbind4D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.6803930344028177,0.5261288742927207,0.5152003489955188,2.7888457682850523,1.3061685765992026,1.669983762880661

results/v128/model_media/model_stats_val.csv

@@ -0,0 +1,11 @@
+run,cindex,pearson,spearman,mse,mae,rmse
+DGM_PDBbind1D_nomsaF_binaryE_64B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.6865570848103539,0.5217828035285198,0.5342788004080268,3.12362316791697,1.4128894441393012,1.7673774831418922
+DGM_PDBbind0D_nomsaF_binaryE_64B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.6856114868115144,0.5126870149038275,0.5317248936648343,3.3695982839888123,1.4536717794904257,1.8356465574801737
+DGM_PDBbind2D_nomsaF_binaryE_64B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.6727143444861741,0.5022869639192042,0.5008407950347942,3.421695656587546,1.4982888305121282,1.849782597114468
+DGM_PDBbind4D_nomsaF_binaryE_64B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.6923138709195878,0.5430234761140276,0.5501681361051465,2.9685919834473102,1.3589257854182952,1.7229602384986458
+DGM_PDBbind3D_nomsaF_binaryE_64B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.7221237704365324,0.5997226273753726,0.6282960957077218,3.071004525264972,1.3901743548518686,1.7524281797737025
+DGM_PDBbind0D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.6765066849227523,0.5001545914726073,0.5133105406519389,3.044526199847986,1.3962691384923704,1.7448570714668827
+DGM_PDBbind2D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.7083260415364561,0.5949781068309761,0.5895379695932953,2.563278684581813,1.274137923604572,1.601024261084701
+DGM_PDBbind1D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.6854165476207483,0.5218685304168357,0.535423559993022,2.837139616188374,1.326142185326017,1.6843810780783468
+DGM_PDBbind3D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.6752795639801628,0.5022118247529487,0.5077603820327848,3.2012135060951,1.425228337672172,1.7891935351143822
+DGM_PDBbind4D_nomsaF_aflowE_128B_0.0009185598967356679LR_0.22880989869337157D_2000E_originalLF_binaryLE,0.6843307790913993,0.5107948247428088,0.5298336871787266,2.9007170257795094,1.3341726068459485,1.7031491495989155

src/utils/config.py

@@ -87,7 +87,7 @@ class LIG_FEAT_OPT(StringEnum):
 from pathlib import Path
 
 # Model save paths
-issue_number = 115  # 113 is for unifying all splits for cross validation so that we are more confident 
+issue_number = 128  # 113 is for unifying all splits for cross validation so that we are more confident 
                     # when comparing results that they were trained in the same manner.
 RESULTS_PATH = os.path.abspath(f'results/v{issue_number}/')
 MEDIA_SAVE_DIR      = f'{RESULTS_PATH}/model_media/'
@@ -113,7 +113,7 @@ class LIG_FEAT_OPT(StringEnum):
     SLURM_PARTITION = 'gpu'
     SLURM_CONSTRAINT = 'gpu32g'
     SLURM_ACCOUNT = 'kumargroup_gpu'
-    DATA_ROOT = os.path.abspath('../data/')
+    DATA_ROOT = os.path.abspath('../data/test')
 elif 'graham' in DOMAIN_NAME:
     CLUSTER = 'graham'
     SLURM_CONSTRAINT = 'cascade,v100'