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Table 4 Performance of each prediction algorithm on six single organism T1 PGDBs. \(\downarrow\) indicates that a lower score is better while for \(\uparrow\) a higher score is better. The best performing method is bold for each metric. PGDB names have been shortened for readability

From: Multi-label classification with XGBoost for metabolic pathway prediction

Metrics and methods

Eco

Human

Ara

Yeast

Leish

Trypano

Hamming loss (\(\downarrow\))

PathoLogic

0.0685

0.0744

0.1124

0.0507

0.0416

0.0669

PathoLogic+Pruning

0.0372

0.0424

0.0649

0.0257

0.0234

0.0530

mlLGPR

0.0804

0.0633

0.1069

0.0550

0.0380

0.0590

triUMPF

0.0435

0.0954

0.1560

0.0649

0.0443

0.0776

mlXGPR+AB

0.0146

0.0190

0.0412

0.0146

0.0063

0.0119

mlXGPR+AB+RE

0.0162

0.0226

0.0447

0.0178

0.0075

0.0131

mlXGPR+Chain

0.0190

0.0190

0.0483

0.0174

0.0075

0.0127

mlXGPR+RankChain

0.0158

0.0170

0.0360

0.0154

0.0079

0.0099

Precision (\(\uparrow\))

PathoLogic

0.6626

0.6091

0.6799

0.6517

0.4511

0.5099

PathoLogic+Pruning

0.8105

0.7688

0.8502

0.8106

0.6667

0.6589

mlLGPR

0.6187

0.6686

0.7372

0.6480

0.4731

0.5455

triUMPF

0.8662

0.6080

0.7377

0.7273

0.4161

0.4561

mlXGPR+AB

0.9963

0.9873

0.9833

1.0000

0.9863

0.9739

mlXGPR+AB+RE

0.9890

0.9744

0.9649

0.9742

0.9474

0.9437

mlXGPR+Chain

0.9675

0.9793

0.9641

0.9793

0.9359

0.9441

mlXGPR+RankChain

0.9819

0.9797

0.9861

0.9847

0.9241

0.9573

Recall (\(\uparrow\))

PathoLogic

0.8893

0.9104

0.8373

0.9476

0.9540

0.8857

PathoLogic+Pruning

0.9055

0.8817

0.8235

0.9345

0.6437

0.4857

mlLGPR

0.8827

0.8459

0.7314

0.8603

0.9080

0.8914

triUMPF

0.7590

0.3835

0.3529

0.3319

0.7126

0.6229

mlXGPR+AB

0.8827

0.8387

0.8098

0.8384

0.8276

0.8514

mlXGPR+AB+RE

0.8762

0.8172

0.8078

0.8253

0.8276

0.8629

mlXGPR+Chain

0.8730

0.8459

0.7902

0.8253

0.8391

0.8686

mlXGPR+RankChain

0.8860

0.8638

0.8333

0.8428

0.8391

0.8971

F1 Score (\(\uparrow\))

PathoLogic

0.7594

0.7299

0.7504

0.7722

0.6125

0.6472

PathoLogic+Pruning

0.8554

0.8214

0.8367

0.8682

0.6550

0.5592

mlLGPR

0.7275

0.7468

0.7343

0.7392

0.6220

0.6768

triUMPF

0.8090

0.4703

0.4775

0.4735

0.5254

0.5266

mlXGPR+AB

0.9361

0.9070

0.8882

0.9121

0.9000

0.9085

mlXGPR+AB+RE

0.9292

0.8889

0.8794

0.8936

0.8834

0.9015

mlXGPR+Chain

0.9178

0.9077

0.8685

0.8957

0.8848

0.9048

mlXGPR+RankChain

0.9315

0.9181

0.9033

0.9082

0.8795

0.9263