LGGA

-LGGA-

Introduction

This is the source code and dataset for the following paper: LGGA-MPP: Local Geometry-guided Graph Attention for molecular property prediction

Environment

• deepchem 2.6.1
• dgl-cuda11.3 0.9.0
• python 3.9.13
• pytorch 1.12.1
• rdkit 2022.3.5
• sklearn 0.0

Args:

• dataset : Dataset
• pretrain : Whether to load the pre-trained model (default: True)
• load_saved : Whether to load the saved model (default: False)
• save_model : Whether to save the model (default: False)
• num_epochs : Maximum number of epochs for training(default: 300)
• split : Splitting method(random or scaffold)

Run code

• For pre-training:

  python pretrain.py
  

• For predicting:

  python main.py