biochunan

SEMAi

Spatial Epitope Modeling with Artificial intelligence (SEMA)

equifold

Official code repository for EquiFold: Protein Structure Prediction with a Novel Coarse-Grained Structure Representation

HAN

Heterogeneous Graph Neural Network

loguru

Python logging made (stupidly) simple

ProLIF

Interaction Fingerprints for protein-ligand complexes and more

DeepInteract

A geometric deep learning pipeline for predicting protein interface contacts. (ICLR 2022)

graphein

Protein Graph Library

rembg

Rembg is a tool to remove images background

atom3d

ATOM3D: tasks on molecules in three dimensions

freesasa-python

FreeSASA Python Module

egnn-pytorch

Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch

Plotly-Dash

MGNN

dash-molstar

The molstar plugin for plotly dash framework

pytorch-metric-learning

The easiest way to use deep metric learning in your application. Modular, flexible, and extensible. Written in PyTorch.

axial-attention

Implementation of Axial attention - attending to multi-dimensional data efficiently

nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

awesome-self-supervised-gnn

Papers about pretraining and self-supervised learning on Graph Neural Networks (GNN).

Merizo

Fast and accurate protein domain segmentation using Invariant Point Attention

surfacematch

Simple surface matching using Lesk's graph matching algorithm

code-server

VS Code in the browser

Machine-Learning-Project-Structure

Simple steps to create an automated folder structure!

sagemaker-documentdb-train-gnn-for-millions-proteins

Training graph neural nets for millions of proteins on Amazon SageMaker and DocumentDB.

PeSTo

Geometric deep learning method to predict protein binding interfaces from a protein structure.

awesome-dash

A curated list of awesome Dash (plotly) resources

GearNet

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

se3_diffusion

Implementation for SE(3) diffusion model with application to protein backbone generation

DiffDock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

pre-training-via-denoising

Official implementation of pre-training via denoising for TorchMD-NET

openjourney

A fine-tuned model based on Stable Diffusion to create images in the style of Midjourney