deepGraphh

Loading Input

Data Preprocessing

Splitting Data

Model Training

Prediction on Train Data

Prediction on Test Data

Confusion Matrix

ROC Curve

Classification Report

Input Data

Sample File

Query Data

Sample File

Parameters

Mode:

Classification

Regression

This field marks the number of tasks for model

n_Tasks

Value:

n_classes

Value:

Number of classes in classification

number_atom_features

Value:

The length of the initial atom feature vectors.

number_bond_features

Value:

The length of the initial bond feature vectors.

dropout

Value:

dropout probability

num_layers

Value:

Number of graph neural network layers, i.e. number of rounds of message passing.

num_timesteps

Value:

Number of time steps for updating graph representations.

graph_feat_size

Value:

Size for graph representations.

Self loop

Cross-validation:

5-fold Cross-validation

10-fold Cross-validation

None