Official Implementation of CompassDock

Thermodynamically Explainable Representations of AI and other black-box Paradigms

Neural Network Force Field based on PyTorch

Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms

ChatMol

Scientific Python Geometric Algorithms Library

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

Spatial omic analysis toolbox for multi-resolution and multi-omic integration using image registration

A deep-learning based multi-modal data integration suite that aims to achieve synesis in a flexible manner

FAIR Chemistry's library of machine learning methods for chemistry

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

Compute FID scores with PyTorch.

Dense Optical Tracking: Connecting the Dots

LLM training in simple, raw C/CUDA

🙌 OpenHands: Code Less, Make More

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

Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.

Code for the paper https://arxiv.org/abs/2402.04997

Deep Learning Library for Single Cell Analysis

GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)

AlphaFold Meets Flow Matching for Generating Protein Ensembles

Dataset and evalutaion tools of the Shrec 2022 contest on protein-ligand binding site recognition

Fast protein backbone generation with SE(3) flow matching.

A single model for all your molecular design tasks

DiffDock implementation that adds support for HPC execution using Slurm and Singularity

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

Trained caffe models

💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)