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Table 7 Comparison of our GCN models (SL-GCN and SSL-GCN) and the models constructed using the DeepChem built-in ML methods

From: Chemical toxicity prediction based on semi-supervised learning and graph convolutional neural network

Model

Description

Overall score

Std.

Refs.

logreg

Logistic regression model

0.6397

–

[52]

tf

Deep neural network

0.6582

0.0097

[37]

tf-robust

Deep neural network (with bypass layers)

0.6825

0.0056

[53]

rf

Random forest model

0.6618

0.0066

[52]

kernelsvm

Kernel SVM model

0.7000

–

[52]

graphconv

Graph convolutional model

0.6943

0.0043

[54]

irv

Influence relevance voting (IRV) classifier

0.6853

–

[55]

xgb

Xgboost classification model

0.6908

0.0039

[56]

SL-GCN

Supervised GCN model

0.7156

0.0068

This study

SSL-GCN

Semi-supervised GCN model

0.7571

0.0084

This study

  1. The overall score is the average ROC-AUC score in predicting the 12 prediction tasks in the test set. The experiments were repeated 5 times
  2. The bold number denotes the best overall score among all models