EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

Equivariant Subgraph Aggregation Networks (ESAN) This repository contains the official code of the paper Equivariant Subgraph Aggregation Networks (IC

E(n)-Equivariant Transformer (wip) Implementation of E(n)-Equivariant Transformer, which extends the ideas from Welling's E(n)-Equivariant G

EGNN - Pytorch Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch. May be eventually used for Alphafold2 replication. This

Geometric Vector Perceptron Implementation of Geometric Vector Perceptron, a simple circuit with 3d rotation equivariance for learning over large biom

Lie Transformer - Pytorch (wip) Implementation of Lie Transformer, Equivariant Self-Attention, in Pytorch. Only the SE3 version will be present in thi

SE3 Transformer - Pytorch Implementation of SE3-Transformers for Equivariant Self-Attention, in Pytorch. May be needed for replicating Alphafold2 resu

Simple implementation of Equivariant GNN A short implementation of E(n) Equivariant Graph Neural Networks for HOMO energy prediction. Just 50 lines of