A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS

Code for running RFdiffusion

Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning

Gromacs-based protocols for Open Free Energy

Notebooks demonstrating how to do simple tasks related to free energy calculations.

Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium

OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method

An interactive web-based UI app for REINVENT that enables users to generate input files for running REINVENT calculations.

Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)

A reactive notebook for Python — run reproducible experiments, query with SQL, execute as a script, deploy as an app, and version with git. Stored as pure Python. All in a modern, AI-native editor.

Repository for the 2024 OpenFE industry benchmark efforts

Bandit is a tool designed to find common security issues in Python code.

Declarative visualization library for Python

Code Space of SynLlama

A scikit-learn-compatible library for estimating prediction intervals and controlling risks, based on conformal predictions.

Sample-efficient Generative Molecular Design using Memory Manipulation

Official repository for the Boltz biomolecular interaction models

Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)

Fast synthetic accessibility evaluation for fine chemicals, based on molecular price

AI-augmented R-group exploration in medicinal chemistry

Multiple Optimized Specialists for AI-Driven Chemical Predictions