Drug Design

Molecular design

A curated collection of research papers on molecular and material design using generative AI and deep learning techniques.

OpenChemPython

A deep learning toolkit for computational chemistry and drug design research with PyTorch backend.

DatamolPython

A Python library for molecular processing built on RDKit with a simple API and good defaults.

datamolPython

A Python library for molecular processing built on RDKit with a simple API and good defaults.

ChemBERTa-2Jupyter Notebook

A collection of BERT-like transformer models pre-trained on chemical SMILES data for drug design and property prediction.

REINVENTPython

A reinforcement learning framework for de novo drug design that generates novel molecular structures with desired properties.

TargetDiffPython

Official implementation of a 3D equivariant diffusion model for generating drug-like molecules that bind to specific protein targets and predicting their binding affinity.