Working with molecular structures in pandas DataFrames

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

Tensorflow + Molecules = TensorMol

Molecular Processing Made Easy.

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)

overview of datasets for ML in chemistry

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

Source code for GNN-LSPE (Graph Neural Networks with Learnable Structural and Positional Representations), ICLR 2022

Official implementation of All Atom Diffusion Transformers (ICML 2025)

Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.

Implementation of the Equiformer, SE3/E3 equivariant attention network that reaches new SOTA, and adopted for use by EquiFold for protein folding

Graph convolutions in Keras with TensorFlow, PyTorch or Jax.

A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).

An enterprise react-native template application showcasing - Testing strategy, Global state management, middleware support, a network layer, component library integration, localization, navigation configuration and CI

Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)

Monte Carlo and Molecular Dynamics Simulation Package

Streamlit Component for creating Speck molecular structures within Streamlit Web app.

D3 based interactive visualization library + tool to make render atoms and molecules learning chemical bonding in a fun way.

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.