Stars
A debugging and profiling tool that can trace and visualize python code execution
A partially latent flow matching model for the joint generation of a protein’s amino acid sequence and full atomistic structure, including both the backbone and side chain.
Automate seekr handling with seekrflow to decrease time and manual intervention to complete seekr calculations.
Central repository for biomolecular foundation models with shared trainers and pipeline components
A generalized computational framework for biomolecular modeling.
A clean, three-column Sphinx theme with Bootstrap for the PyData community
Official implementation of All Atom Diffusion Transformers (ICML 2025)
Proteina is a new large-scale flow-based protein backbone generator that utilizes hierarchical fold class labels for conditioning and relies on a tailored scalable transformer architecture.
High-quality single file implementation of Deep Reinforcement Learning algorithms with research-friendly features (PPO, DQN, C51, DDPG, TD3, SAC, PPG)
High-quality single-file implementations of SOTA Offline and Offline-to-Online RL algorithms: AWAC, BC, CQL, DT, EDAC, IQL, SAC-N, TD3+BC, LB-SAC, SPOT, Cal-QL, ReBRAC
BioNeMo Framework: For building and adapting AI models in drug discovery at scale
Visualisations of data are at the core of every publication of scientific research results. They have to be as clear as possible to facilitate the communication of research. As data can have differ…
Bringing bio (molecules and more) to the Hugging Face Datasets library
Send data to and from pymol from a remote server (e.g. a cluster running deep learning workflows)
User friendly and accurate binder design pipeline
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
A curated list of awesome pipeline toolkits inspired by Awesome Sysadmin
A curated list of papers and resources on Structure-Based Drug Design (SBDD)
Implementation of Alphafold 3 from Google Deepmind in Pytorch
Protein structure diffusion model for unconditional protein generation and motif scaffolding
Pytorch implementation for ICML 2024 paper Proteus: Exploring Protein Structure Generation for Enhanced Designability and Efficiency.
A Python script to convert the output of NVIDIA Nsight Systems (in SQLite format) to JSON in Google Chrome Trace Event Format.
Code, data and notebooks for engineering enzymes with ultra-high throughput microfluidics. Please read our accompanying paper for details.