Stars
A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.
Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]
Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design
Flexible and powerful tensor operations for readable and reliable code (for pytorch, jax, TF and others)
[ICML 25'] Compositional Flows for 3D Molecule and Synthesis Pathway Co-design
Official repository for the Boltz biomolecular interaction models
Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Interaction Fingerprints for protein-ligand complexes and more
Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning
Fast AlphaFold-Multimer based pipeline for Protein-Protein Interaction (PPI) screening
Efficient 3D molecular generation with flow-matching and Semla
Python module which allows you to specify timeouts when calling any existing function, and support for stoppable threads
Graph neural networks for molecular design.