🍓 Build and train energy-based and diffusion models in PyTorch ⚡.

A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.

Boltzmann emulator -> generator with NCE

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility

Official repository for the Boltz biomolecular interaction models

AlphaFold 3 inference pipeline.

Chai-1, SOTA model for biomolecular structure prediction

STORMM: Structure and TOpology Replica Molecular Mechanics

WebGL accelerated JavaScript molecular graphics library

Foster the development of impactful AI models in drug discovery.

Hacks to make slack more usable

Beautiful toolbox for jsdoc generated documentation - with 'typescript', `category` and `component` plugins

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

An all-atom protein structure dataset for machine learning.

A framework for rapidly mining structural information from the Protein Data Bank

Slurm: A Highly Scalable Workload Manager

A deep learning framework for molecular docking

Jupyter widget to interactively view molecular structures and trajectories

Simple library for reading trajectory coordinates

The javascript implementation of the MMTF format.

Parsers and algorithms for computational chemistry logfiles

WebGL protein viewer