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results(kiba): DG and aflow pocket #103
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jyaacoub committed Aug 20, 2024
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11 changes: 11 additions & 0 deletions results/v103/model_media/model_stats.csv
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Expand Up @@ -9,3 +9,14 @@ DGM_davis1D_nomsaF_aflowE_128B_0.0008279387625584954LR_0.3480347297724069D_2000E
DGM_davis3D_nomsaF_aflowE_128B_0.0008279387625584954LR_0.3480347297724069D_2000E_originalLF_binaryLE,0.7783955876418098,0.5816462981556966,0.4961723044095886,0.4376154312774337,0.3656365177210639,0.6615250798552038
DGM_davis4D_nomsaF_aflowE_128B_0.0008279387625584954LR_0.3480347297724069D_2000E_originalLF_binaryLE,0.8181456735871336,0.6918684941945846,0.56229516172368,0.3071043302279289,0.2969707269294589,0.554169947063109
DGM_davis2D_nomsaF_aflowE_128B_0.0008279387625584954LR_0.3480347297724069D_2000E_originalLF_binaryLE,0.8014907154138579,0.6425965261636467,0.5354462017864902,0.3606209315377456,0.3375259168007795,0.6005172200176657
DGM_kiba0D_nomsaF_binaryE_128B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.7476189416085207,0.7148917008987766,0.6299877614860792,0.3746319657859179,0.3958356694230301,0.6120718632529336
DGM_kiba1D_nomsaF_binaryE_128B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.7073391610819149,0.624956249151526,0.5401876728173656,0.4451318825041403,0.458846963456725,0.667182045999546
DGM_kiba2D_nomsaF_binaryE_128B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.7401141841678894,0.6795148074510864,0.6127459332278625,0.4004100160666026,0.4095781581139723,0.6327795951724444
DGM_kiba3D_nomsaF_binaryE_128B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.7396234368040389,0.6913457932090825,0.6201197126448974,0.3934219012917641,0.4068530834848238,0.6272335301080165
DGM_kiba4D_nomsaF_binaryE_128B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.752441708545282,0.7025492844189518,0.6449954833411846,0.3728163774990898,0.4045171920082104,0.6105869123221442
DGM_kiba0D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.7599929872587803,0.7067412429690916,0.6593355592769512,0.3962219319168832,0.4099100126533609,0.6294616206861887
DGM_kiba2D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.7149604681753393,0.6152047008431843,0.5597795125500629,0.4741719822054008,0.4603646989542154,0.6886014683439187
DGM_kiba1D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.7140873472783476,0.6102548954720128,0.5558196740209606,0.4781851688315759,0.4659358458753446,0.6915093411021834
DGM_kiba3D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.7164547158247304,0.6084847523640808,0.5607065445063388,0.4802083760845744,0.4646035882672965,0.6929706891958523
DGM_kiba4D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.7687577053257117,0.7532822502738942,0.6745267167129126,0.3466135049736077,0.3887611475832294,0.5887389107011765
EDIM_davis0D_nomsaF_binaryE_48B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.8114566611493259,0.7317647125777735,0.6044949818493646,0.3736163373086704,0.3493916191183746,0.611241635778086
13 changes: 12 additions & 1 deletion results/v103/model_media/model_stats_val.csv
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Expand Up @@ -8,4 +8,15 @@ DGM_davis0D_nomsaF_aflowE_128B_0.0008279387625584954LR_0.3480347297724069D_2000E
DGM_davis1D_nomsaF_aflowE_128B_0.0008279387625584954LR_0.3480347297724069D_2000E_originalLF_binaryLE,0.8493586014591634,0.7889115161443931,0.673101173187512,0.385586498014305,0.3309167098727579,0.6209561160132856
DGM_davis3D_nomsaF_aflowE_128B_0.0008279387625584954LR_0.3480347297724069D_2000E_originalLF_binaryLE,0.8337160086816762,0.736812322417127,0.6264321347273434,0.3912511533576103,0.3474602306165372,0.6255007221079847
DGM_davis4D_nomsaF_aflowE_128B_0.0008279387625584954LR_0.3480347297724069D_2000E_originalLF_binaryLE,0.8463969226855363,0.7444417955240732,0.6410258059445946,0.3682857548365584,0.3208404985420844,0.6068655162690977
DGM_davis2D_nomsaF_aflowE_128B_0.0008279387625584954LR_0.3480347297724069D_2000E_originalLF_binaryLE,0.8485013700858233,0.7861129348915608,0.6464621130340457,0.36031183643520487,0.33436829519000405,0.6002598074460799
DGM_davis2D_nomsaF_aflowE_128B_0.0008279387625584954LR_0.3480347297724069D_2000E_originalLF_binaryLE,0.8485013700858233,0.7861129348915608,0.6464621130340457,0.3603118364352048,0.334368295190004,0.6002598074460799
DGM_kiba0D_nomsaF_binaryE_128B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.76838489785244,0.7349294201300529,0.6720189966892385,0.2870000493840723,0.36449329645463846,0.5357238555301344
DGM_kiba1D_nomsaF_binaryE_128B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.6830895888292509,0.6256216928279031,0.4862834063605662,0.4635991200460103,0.4637030257199048,0.6808811350346038
DGM_kiba2D_nomsaF_binaryE_128B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.7424018620084226,0.7064897658791767,0.6113374073010096,0.3869704646200874,0.4214332353778002,0.6220695014386153
DGM_kiba3D_nomsaF_binaryE_128B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.7887989201757725,0.7493602745702617,0.7146442736012206,0.2624049771770561,0.3196535898269914,0.5122547971244936
DGM_kiba4D_nomsaF_binaryE_128B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.805961202163743,0.797223082421482,0.7422315375449509,0.2469041691088263,0.3146771252445765,0.4968945251346872
DGM_kiba0D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.7414150463245769,0.7180513866946735,0.6154427990455673,0.2477156183512984,0.352769788125809,0.4977103759731139
DGM_kiba2D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.7017734270681899,0.6190248117265895,0.5234448165080476,0.4732107505692587,0.4709162900019082,0.6879031549348054
DGM_kiba1D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.715296095350676,0.6760788124615275,0.5590996884326331,0.4113607007891719,0.446394580254481,0.6413740724329071
DGM_kiba3D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.6897289677863744,0.552288313673736,0.4932783355544295,0.4163241510325705,0.4502416662950819,0.6452318583521511
DGM_kiba4D_nomsaF_aflowE_64B_0.0001139464546302261LR_0.4321620419748407D_2000E_originalLF_binaryLE,0.7785830290333009,0.772583639636063,0.6834004931220337,0.2542728701347933,0.3402214839171678,0.504254767091788
EDIM_davis0D_nomsaF_binaryE_48B_0.0001LR_0.4D_2000E_originalLF_binaryLE,0.8460899419942509,0.7821818481200006,0.6773536752793916,0.3864269594875424,0.3440388107583636,0.6216324955209006
34 changes: 18 additions & 16 deletions train_test.py
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Expand Up @@ -2,22 +2,24 @@
from src.utils.arg_parse import parse_train_test_args

args, unknown_args = parse_train_test_args(verbose=True,
jyp_args='--model_opt DG \
--data_opt davis \
\
--feature_opt nomsa \
--edge_opt binary \
--ligand_feature_opt original \
--ligand_edge_opt binary \
\
--learning_rate 0.00012 \
--batch_size 128 \
--dropout 0.24 \
--output_dim 128 \
\
--train \
--fold_selection 0 \
--num_epochs 2000')
jyp_args='--model_opt EDI \
--data_opt davis \
--fold_selection 0 \
\
--feature_opt nomsa \
--edge_opt binary \
--ligand_feature_opt original \
--ligand_edge_opt binary \
\
--learning_rate 0.0001 \
--batch_size 12 \
\
--dropout 0.4 \
--dropout_prot 0.0 \
--output_dim 128 \
--pro_emb_dim 512 \
--pro_extra_fc_lyr False\
--debug')
FORCE_TRAINING = args.train
DEBUG = args.debug

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