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

The number of tasks for model

n_Tasks

Value:

n_classes

Value:

Number of classes to predict.

n_atom_feat

Value:

Number of features per atom.

dropout

Value:

Dropout probability, applied after each propagation step and gather step.

n_graph_feats

Value:

Number of features for atom in the graph.

n_outputs

Value:

Number of features for each molecule.

uncertainity

Layers in Directed Acyclic Network:

List of hidden layers:

Cross-validation:

5-fold Cross-validation

10-fold Cross-validation

None