update

*.egg

AUTHORS

ChangeLog

datasets/

# PyInstaller

#  Usually these files are written by a python script from a template

    gp = GaussianProcess(cov)

    acq = Acquisition(mode='ExpectedImprovement')

    gpgo = GPGO(gp, acq, f, param)

    print("Max number of iteration: %i" % max_iter)

    gpgo.run(max_iter=max_iter)

    hp_opt, valid_performance_opt = gpgo.getResult()

    'batch_size': 64,

    'nb_epoch': 50,

    'learning_rate': 0.001,

    'T': 5,

    'M': 10,

    'T': 2,

    'M': 5,

    'seed': 123

}

muv,random,classification,graphconv,mean-prc_auc_score,train,0.035787379444670822,valid,0.069294788467618038,test,0.012684641449522346

pcba,random,classification,tf,mean-prc_auc_score,train,0.10327113247052717,valid,0.097008017075852673,test,0.10533377907889387

hiv,scaffold,classification,weave,mean-roc_auc_score,train,0.72911169151740829,valid,0.77105168906335064,test,0.73432801196833708

delaney,random,regression,tf_regression,mean-rms_score,train,0.63276700885774984,valid,1.3270017593055039,test,1.2893111661450185

delaney,random,regression,tf_regression,mean-rms_score,train,0.54632513169373431,valid,1.1097679750807543,test,1.038640033231234

delaney,random,regression,tf_regression,mean-rms_score,train,0.58863026155921272,valid,1.0865431067512734,test,1.019584583537601

delaney,random,regression,graphconvreg,mean-rms_score,train,0.36820187566761103,valid,0.87932716273350153,test,0.9784728148124513

delaney,random,regression,graphconvreg,mean-rms_score,train,0.66077885951506021,valid,1.1347011598179548,test,0.9698833405987608

delaney,random,regression,graphconvreg,mean-rms_score,train,0.27531787750197517,valid,1.1278713531032887,test,0.97066587162268014

delaney,random,regression,weave_regression,mean-rms_score,train,0.3457221515702153,valid,0.60416515744409849,test,0.63130999141564248

delaney,random,regression,weave_regression,mean-rms_score,train,0.3684398245635726,valid,0.59046115012423761,test,0.54101047465115526

delaney,random,regression,weave_regression,mean-rms_score,train,0.29677420694868217,valid,0.52628760671915764,test,0.67157981428874003

delaney,random,regression,rf_regression,mean-rms_score,train,0.49164019568797362,valid,1.2764042289472386,test,1.2852210569944833

delaney,random,regression,rf_regression,mean-rms_score,train,0.51142629350619584,valid,1.2199963455895666,test,1.0180591981584182

qm7b,random,regression,tf_regression_ft,mean-mean_absolute_error,train,2.6143024888603605,valid,2.4703624159286304,test,2.6172860524476032

delaney,random,regression,rf_regression,mean-rms_score,train,0.51368892604199134,valid,0.99142628798946031,test,0.91793819741222116

sampl,random,regression,tf_regression,mean-rms_score,train,1.0108291393778075,valid,1.7267662246195781,test,1.7960748957184718

sampl,random,regression,tf_regression,mean-rms_score,train,1.1309271327288668,valid,1.7015859725719291,test,1.9390738827697214

sampl,random,regression,tf_regression,mean-rms_score,train,1.0826833047112456,valid,2.4237812132738581,test,1.8810777662825713

qm7,stratified,regression,rf_regression,mean-mean_absolute_error,train,47.158999082565124,valid,127.36192636568586,test,119.38986976672916

sampl,random,regression,graphconvreg,mean-rms_score,train,0.35341894223399462,valid,1.4669732439200136,test,1.5440041792281596

sampl,random,regression,graphconvreg,mean-rms_score,train,0.37383714384020139,valid,1.1760112553985145,test,1.2199102214650437

sampl,random,regression,graphconvreg,mean-rms_score,train,0.20518076457170956,valid,1.3977334708843363,test,1.4298565629041431

sampl,random,regression,weave_regression,mean-rms_score,train,0.35848593758754854,valid,1.1789870629711765,test,1.5396869374722808

sampl,random,regression,weave_regression,mean-rms_score,train,0.28880078068701348,valid,1.1117951740782921,test,1.0904826817335183

qm7b,random,regression,tf_regression_ft,mean-mean_absolute_error,train,3.7510478567620709,valid,3.8497652049860753,test,3.6235991733752759

sampl,random,regression,weave_regression,mean-rms_score,train,0.30626053636844797,valid,1.2746953503384666,test,1.0356033890127825

sampl,random,regression,rf_regression,mean-rms_score,train,0.82499721516532531,valid,1.6466132118277825,test,1.781549182728162

sampl,random,regression,rf_regression,mean-rms_score,train,0.81800027417928522,valid,1.8169108796658395,test,2.1931022277956789

sampl,random,regression,rf_regression,mean-rms_score,train,0.76281346553116691,valid,2.896964788397868,test,2.1211354023117068

lipo,random,regression,tf_regression,mean-rms_score,train,0.35458279640107393,valid,0.82420035260687208,test,0.87126025761350911

lipo,random,regression,tf_regression,mean-rms_score,train,0.45948370663448923,valid,0.90761502633916391,test,0.86027632401205201

lipo,random,regression,tf_regression,mean-rms_score,train,0.34097214303111339,valid,0.82484493203052234,test,0.84461412249758361

qm7,stratified,regression,rf_regression,mean-mean_absolute_error,train,47.026353877339872,valid,118.9541677356945,test,127.46289272970282

qm7b,random,regression,tf_regression_ft,mean-mean_absolute_error,train,2.4770959077238586,valid,2.3878459212445229,test,2.4208827093496872

qm7,stratified,regression,rf_regression,mean-mean_absolute_error,train,47.262455922640065,valid,125.73225858714277,test,121.18168948118876

qm7,stratified,regression,tf_regression,mean-mean_absolute_error,train,95.894485842915302,valid,117.09472730751949,test,113.6733027401953

lipo,random,regression,graphconvreg,mean-rms_score,train,0.47125346334652318,valid,0.65922835556574821,test,0.66919312494727368

qm7,stratified,regression,tf_regression,mean-mean_absolute_error,train,117.46987427745422,valid,130.44395754994616,test,141.67985499516431

qm7,stratified,regression,tf_regression,mean-mean_absolute_error,train,92.072596640609234,valid,117.6980773490076,test,115.87347560593251

lipo,random,regression,graphconvreg,mean-rms_score,train,0.4707332089953481,valid,0.7233308045217185,test,0.68215615771802962

qm7,stratified,regression,graphconvreg,mean-mean_absolute_error,train,71.657664653239763,valid,82.776245762966411,test,75.96530109865931

lipo,random,regression,graphconvreg,mean-rms_score,train,0.47097586806801378,valid,0.6504691597189487,test,0.6148794403943274

qm7,stratified,regression,graphconvreg,mean-mean_absolute_error,train,63.616262910192347,valid,66.325905463545098,test,77.728154401310604

qm7b,random,regression,dtnn,mean-mean_absolute_error,train,1.6524042765314439,valid,1.758694988525497,test,1.7930464071285075

lipo,random,regression,weave_regression,mean-rms_score,train,0.56472498809391736,valid,0.73940286230245156,test,0.74414840924703318

qm7,stratified,regression,graphconvreg,mean-mean_absolute_error,train,68.013502623953784,valid,84.600934780767929,test,80.124975806642013

qm7,stratified,regression,krr,mean-mean_absolute_error,train,65.819671185329781,valid,111.22294044355084,test,106.95307910267128

qm7,stratified,regression,krr,mean-mean_absolute_error,train,65.493311925640128,valid,102.07244522167643,test,115.6425525532614

qm7,stratified,regression,krr,mean-mean_absolute_error,train,65.164818413202951,valid,111.7004701728014,test,108.30478797535908

lipo,random,regression,weave_regression,mean-rms_score,train,0.49210660293426123,valid,0.74029536317030054,test,0.72400604084171327

qm7,stratified,regression,tf_regression_ft,mean-mean_absolute_error,train,12.244705564237098,valid,12.624584116456985,test,11.93863224835926

lipo,random,regression,weave_regression,mean-rms_score,train,0.58980103954660323,valid,0.72116555619716594,test,0.67632930099165167

qm7,stratified,regression,tf_regression_ft,mean-mean_absolute_error,train,10.261596951580284,valid,11.060970824168324,test,10.938123808353902

qm7,stratified,regression,tf_regression_ft,mean-mean_absolute_error,train,8.7536181169213876,valid,9.1990556792497422,test,9.4350937016638081

lipo,random,regression,rf_regression,mean-rms_score,train,0.31111378448730909,valid,0.81266573718299917,test,0.91664431309621608

qm7,stratified,regression,krr_ft,mean-mean_absolute_error,train,0.063600412707116361,valid,9.7790693620481512,test,9.9032359646445141

qm7,stratified,regression,krr_ft,mean-mean_absolute_error,train,0.063062853461721788,valid,10.006731852312075,test,10.307233284121333

qm7b,random,regression,dtnn,mean-mean_absolute_error,train,1.4514533619557668,valid,1.658306540059558,test,1.5386258126924905

qm7,stratified,regression,krr_ft,mean-mean_absolute_error,train,0.063913477941479432,valid,10.003179485329298,test,10.446154711035733

lipo,random,regression,rf_regression,mean-rms_score,train,0.32269544536882622,valid,0.815492542149306,test,0.83609363859125718

lipo,random,regression,rf_regression,mean-rms_score,train,0.3190650527242343,valid,0.87644622482697931,test,0.87391549559697446

qm7,stratified,regression,dtnn,mean-mean_absolute_error,train,12.640455595587321,valid,13.20765914003027,test,12.779459699892449

qm7b,random,regression,dtnn,mean-mean_absolute_error,train,1.8107524282076708,valid,1.9470239170774186,test,1.8808022646674376

qm7,stratified,regression,dtnn,mean-mean_absolute_error,train,6.1886676609620155,valid,6.9429278218636457,test,6.7215677426588423

qm7b,random,regression,krr_ft,mean-mean_absolute_error,train,0.011860201607556091,valid,1.0073901688348599,test,1.0975481598223713

qm7b,random,regression,krr_ft,mean-mean_absolute_error,train,0.011899869405114009,valid,1.1617692938139508,test,1.053475896055575

qm7b,random,regression,krr_ft,mean-mean_absolute_error,train,0.012182758666468547,valid,1.0684842979787756,test,0.98679191270461908

qm7,stratified,regression,dtnn,mean-mean_absolute_error,train,5.6915998848032645,valid,6.5247235010411515,test,6.7573352576304551

qm8,random,regression,tf_regression,mean-mean_absolute_error,train,0.0077337320164314622,valid,0.015344288604791085,test,0.01473018341391626

qm8,random,regression,tf_regression_ft,mean-mean_absolute_error,train,0.016178688074497405,valid,0.018274988954175331,test,0.018076832982626613

qm8,random,regression,tf_regression,mean-mean_absolute_error,train,0.0077776471189920683,valid,0.015414074761480314,test,0.014947889590993411

qm8,random,regression,dtnn,mean-mean_absolute_error,train,0.013885907057277411,valid,0.017052080290565028,test,0.016581727815025857

qm8,random,regression,tf_regression,mean-mean_absolute_error,train,0.0078376396330434896,valid,0.014586508081689891,test,0.014307797027367966

qm8,random,regression,tf_regression_ft,mean-mean_absolute_error,train,0.015523660972517487,valid,0.017331088586276779,test,0.017160495388435986

qm8,random,regression,dtnn,mean-mean_absolute_error,train,0.014206648038647868,valid,0.017566971707904486,test,0.017059450721843172

qm8,random,regression,tf_regression_ft,mean-mean_absolute_error,train,0.015451080399161926,valid,0.016875709518588081,test,0.01652487943099043

qm8,random,regression,dtnn,mean-mean_absolute_error,train,0.012421784102019509,valid,0.015800702283156307,test,0.015157096816749068

qm8,random,regression,graphconvreg,mean-mean_absolute_error,train,0.012264851554973543,valid,0.015065124754456333,test,0.015084342918432005

qm8,random,regression,graphconvreg,mean-mean_absolute_error,train,0.010954037262119144,valid,0.014067957046335143,test,0.01375830164218733

qm8,random,regression,krr_ft,mean-mean_absolute_error,train,0.00024431561851033973,valid,0.023615926021131751,test,0.023494353815095962

qm8,random,regression,graphconvreg,mean-mean_absolute_error,train,0.011833977274139013,valid,0.01448097624477418,test,0.013766997629939898

qm8,random,regression,krr_ft,mean-mean_absolute_error,train,0.00024383988261055475,valid,0.024105448479132346,test,0.023832989744734991

qm8,random,regression,krr_ft,mean-mean_absolute_error,train,0.00024442475304689495,valid,0.023684373874971167,test,0.022989347588684088

qm8,random,regression,krr,mean-mean_absolute_error,train,0.015027639808039693,valid,0.019737023319490527,test,0.01933661768792936

qm8,random,regression,krr,mean-mean_absolute_error,train,0.015032855737283836,valid,0.019666757983375159,test,0.01948140163465812

qm8,random,regression,krr,mean-mean_absolute_error,train,0.015167808772299639,valid,0.019054288148021289,test,0.018921304973457197

qm9,random,regression,tf_regression_ft,mean-mean_absolute_error,train,16.698625766641701,valid,16.010064092543448,test,16.168470424038244

qm9,random,regression,tf_regression_ft,mean-mean_absolute_error,train,12.556459974301214,valid,11.809848537644978,test,12.398584990007754

qm9,random,regression,tf_regression_ft,mean-mean_absolute_error,train,9.394712870770169,valid,8.6242401525383059,test,8.6232524995782853

delaney,random,regression,krr,mean-rms_score,train,0.36569962843723591,valid,1.8678332970295579,test,1.5803257968326121

delaney,random,regression,krr,mean-rms_score,train,0.37981451038108316,valid,1.5785859695938538,test,1.4706941896891925

delaney,random,regression,krr,mean-rms_score,train,0.38529174319665704,valid,1.5061484608442675,test,1.5473160588795551

sampl,random,regression,krr,mean-rms_score,train,0.26963491268978457,valid,2.0889256530638973,test,2.1945583866604395

sampl,random,regression,krr,mean-rms_score,train,0.32083206708003226,valid,1.9905679349859928,test,2.0766164651200438

sampl,random,regression,krr,mean-rms_score,train,0.33063201556667016,valid,2.2227741676925317,test,2.072389453368952

lipo,random,regression,krr,mean-rms_score,train,0.17769851027494896,valid,0.8857128495871549,test,0.9439026792752323

lipo,random,regression,krr,mean-rms_score,train,0.18174600902327734,valid,0.88240197189368486,test,0.8574814034525875

lipo,random,regression,krr,mean-rms_score,train,0.17983725759318864,valid,0.90001887531504932,test,0.8946993511563277

delaney,random,regression,dag_regression,mean-rms_score,train,0.29151379883829137,valid,0.78247447634391076,test,0.7536070346709588

delaney,random,regression,dag_regression,mean-rms_score,train,0.33965425811417388,valid,0.7255350080144719,test,0.80408528063222895

qm7,stratified,regression,ani,mean-mean_absolute_error,train,24.9283,valid,27.4957,test,28.5103

delaney,random,regression,dag_regression,mean-rms_score,train,0.34089976206167244,valid,0.71653317236147307,test,0.90758081554947523

sampl,random,regression,dag_regression,mean-rms_score,train,0.16597936578904496,valid,1.3128821235647858,test,1.4816566337703008

sampl,random,regression,dag_regression,mean-rms_score,train,1.015612996024448,valid,1.5179382812882938,test,1.8358125234534908

sampl,random,regression,dag_regression,mean-rms_score,train,0.28698940398656214,valid,1.6011084340643789,test,1.5849132104038577

qm7,stratified,regression,ani,mean-mean_absolute_error,train,25.8198,valid,29.047,test,27.7895

qm7,stratified,regression,ani,mean-mean_absolute_error,train,23.4727,valid,26.6206,test,27.1895

qm9,random,regression,tf_regression,mean-mean_absolute_error,train,19.571358480312554,valid,21.815120836109141,test,21.056820048679469

qm9,random,regression,tf_regression,mean-mean_absolute_error,train,19.435233484606204,valid,19.731909803329515,test,20.074917427542243

qm9,random,regression,tf_regression,mean-mean_absolute_error,train,21.451370544672457,valid,21.693380190808213,test,21.782669971883504

qm8,random,regression,ani,mean-mean_absolute_error,train,0.12686993003228131,valid,0.1271496692598208,test,0.12731484703418217

qm9,random,regression,graphconvreg,mean-mean_absolute_error,train,22.778437613479419,valid,22.394898970044846,test,22.75582527950959

(dp0

S'nb_epoch'

p1

I300

I50

sS'seed'

p2

I123