QuangBK/Theory_of_ML_Img2mol

The code for project. Course: Theory of Machine Learning

Img2Mol

Project for the course Theory of ML

Prerequisites

• Python 2.7 or Python 3.3+
• Pytorch 1.2.0
• nltk
• RDkit

Note

• The code is based on the github link: https://github.com/wengong-jin/hgraph2graph
• We modify the network and dataloader for working on images data.

Our code

• Data pre-processing: preprocess_train_bms.ipynb and preprocess_val_bms.ipynb
• The baseline model: train_CNN_bms_baseline.ipynb
• The proposed model: train_CNN_bms_proposed_model.ipynb