GNN, GCN, Molecular Solubility, RDKit, Cheminformatics

With the rise of deep learning models and the successful result showing in different domains (such as Computer vision and Natural language processing)researchers and laboratories of chem-informatics try to apply these techniques in drug design and discovery. recently,the application of Deep Learning in this area of research has made a good progr…

Molecule water solubility prediction using DeepChem.

---------BBM420 -------- UNDERGRADUATE PROJECT FINAL REPORT

Docker for reproducing solubility model

some scripts using deepchem

Using DeepChem with TensorFlow 2.x and Keras

HIV molecules classification using GNN with attention

This is an introductory deep learning model which uses the Deepchem package. Lots of credit has to be given to the authors(Ramsundar B., Eastman P., Walters P., Pande V.) of the book "Deep Learning for the Life Sciences". This book has been a gold mine in terms of my exploration and journey in DeepLearning in the field of biochemistry.

XGBoost and GNN training and models for prediction of Hansen solubility parameters

This is a research project as part of the course CSE-700 : Independent Study, that I had taken up for Spring 2020 at the University at Buffalo.

A Graph Neural Network to classify human HIV inhibitor molecules using DeepChem feature extractor

A graph neural network based on torch geometric for aqueous solubility prediction