deepchem

Agent Skills for small-molecule and protein therapeutics: cheminformatics, molecular ML, docking and dynamics, protein design platforms, and target-discovery knowledge graphs.

GNN, GCN, Molecular Solubility, RDKit, Cheminformatics

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

Chempleter is a lightweight generative model to predict syntactically valid extensions of molecular structures.

A computational tutorial for predicting drug formulation properties using DeepChem

Using DeepChem with TensorFlow 2.x and Keras

HIV molecules inhibitor classification using GNN with attention

Molecule water solubility prediction using DeepChem.

Docker for reproducing solubility model

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

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.

some scripts using deepchem

🧪 AI-powered digital olfaction engine: predicts 138 odor descriptors from molecular SMILES using Graph Neural Networks (MPNN). Features a Streamlit web app, desktop GUI, and CLI.

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

AI-powered virtual screening platform: 3-tier ML + physics pipeline for drug discovery binding affinity prediction

practical notebooks for learning and applying machine learning in chemistry and cheminformatics.

Scaffold-split benchmark suite for ADMET property prediction (hERG, solubility, CYP3A4, Caco-2, clearance) with Morgan FP+RF and MPNN baselines, plus ECE/calibration metrics for uncertainty-aware evaluation. PyTorch · RDKit · DeepChem · scikit-learn.

End-to-end ML pipeline for drug toxicity and solubility prediction from SMILES. RDKit · DeepChem · XGBoost · Scaffold CV

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.

Multi-task toxicity prediction on Tox21 using DeepChem