asarigun

AlphaFold3

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

pytorch-fid

Compute FID scores with PyTorch.

dot

Dense Optical Tracking: Connecting the Dots

llm.c

LLM training in simple, raw C/CUDA

OpenDevin

🐚 OpenDevin: Code Less, Make More

MegaMolBART

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

RoseTTAFold-All-Atom

confidence-bootstrapping

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

discrete_flow_models

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

deepcell-tf

Deep Learning Library for Single Cell Analysis

GearNet

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

alphaflow

AlphaFold Meets Flow Matching for Generating Protein Ensembles

shrec22_proteinLigandBenchmark

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

protein-frame-flow

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

safe

A single model for all your molecular design tasks

FABind

FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)

DiffDockHPC

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

Pocket2Mol

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

models

Trained caffe models

3D-Generative-SBDD

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

posecheck

Pose checks for 3D Structure-based Drug Design methods

DiffBindFR

Diffusion model based protein-ligand flexible docking method

manim-slides

Tool for live presentations using manim

AIRS

Artificial Intelligence Research for Science (AIRS)

deepqmc

Deep learning quantum Monte Carlo for electrons in real space

se3-transformer-public

code for the SE3 Transformers paper: https://arxiv.org/abs/2006.10503

e3nn

A modular framework for neural networks with Euclidean symmetry

RotatingFeatures

Code for the paper: Rotating Features for Object Discovery

pytorch_geometric_signed_directed

PyTorch Geometric Signed Directed is a signed/directed graph neural network extension library for PyTorch Geometric. The paper is accepted by LoG 2023.

ragna

RAG orchestration framework ⛵️