Geometric Deep Learning Python Packages

torch-geometric

Graph Neural Network Library for PyTorch

openequivariance

OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.

pyg-nightly

Graph Neural Network Library for PyTorch

dgllife

Python package for graph neural networks in chemistry and biology

torch-cluster

PyTorch Extension Library of Optimized Graph Cluster Algorithms

pypose

A library for differentiable robotics on manifolds.

torch-spline-conv

Implementation of the Spline-Based Convolution Operator of SplineCNN in PyTorch

sphericart

Multi-language library for the calculation of spherical harmonics in Cartesian coordinates

sphericart-torch

Multi-language library for the calculation of spherical harmonics in Cartesian coordinates

escnn

Equivariant Steerable CNNs Library for Pytorch https://quva-lab.github.io/escnn/

graphein

Protein Graph Library

avitai-artifex

A research-focused modular generative modeling library built on JAX/Flax NNX

vn-transformer

A Transformer made of Rotation-equivariant Attention using Vector Neurons

neuralogic

PyNeuraLogic lets you use Python to create Differentiable Logic Programs.

stellargraph

StellarGraph - Machine Learning on Graphs

sphericart-jax

Multi-language library for the calculation of spherical harmonics in Cartesian coordinates

cellshape

3D shape analysis using deep learning

graphgallery

GraphGallery is a gallery for benchmarking Graph Neural Networks

deltaconv

Code for the SIGGRAPH 2022 paper "DeltaConv: Anisotropic Operators for Geometric Deep Learning on Point Clouds."

deepinteract

A geometric deep learning framework (Geometric Transformers) for predicting protein interface contacts. (ICLR 2022)

nx-yaml

YAML as a human-readable Hypergraph Interchange Format (HIF) for NetworkX

aidsorb

Python package for deep learning on molecular point clouds.

matcha

Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.

ptgnn

A PyTorch Graph Neural Network Library