Official repository for the Boltz-1 biomolecular interaction model

Chai-1, SOTA model for biomolecular structure prediction

High-quality implementations of standard and SOTA methods on a variety of tasks.

A fast multiple sequence alignment program.

Open source implementation of AlphaFold3

Implementation of Alpha Fold 3 from the paper: "Accurate structure prediction of biomolecular interactions with AlphaFold3" in PyTorch

Implementation of Alphafold 3 from Google Deepmind in Pytorch

Unified Efficient Fine-Tuning of 100+ LLMs & VLMs (ACL 2024)

🦜🔗 Build context-aware reasoning applications

A modular, primitive-first, python-first PyTorch library for Reinforcement Learning.

Molecular Generation by Fast Assembly of SMILES Fragments

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

Python module for quantum chemistry

Chemical Information from the Web

A deep learning model for small molecule drug discovery and cheminformatics based on SMILES

MiniFold: Deep Learning for Protein Structure Prediction inspired by DeepMind AlphaFold algorithm

Diffusion models of protein structure; trigonometry and attention are all you need!

To eventually become an unofficial Pytorch implementation / replication of Alphafold2, as details of the architecture get released

An implementation of the DeepMind's AlphaFold based on PyTorch for research

Awesome papers related to generative molecular modeling and design.

Molecular Processing Made Easy.

De Novo Drug Design with RNNs and Transformers

Pytorch implementation of Diffusion Models (https://arxiv.org/pdf/2006.11239.pdf)

A Graph Neural Network project on HIV data

Implementation of Denoising Diffusion Probabilistic Model in Pytorch

A Collection of Variational Autoencoders (VAE) in PyTorch.

Benchmarking Gaussian Process Regression on the MoleculeACE dataset

A tool for evaluating the predictive performance on activity cliff compounds of machine learning models

Diffusion-LM