geometric-gnn-dojo

A curated collection of resources and research related to the geometry of representations in the brain, deep networks, and beyond

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

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

A Euclidean diffusion model for structure-based drug design.

[NeurIPS'22] Tokenized Graph Transformer (TokenGT), in PyTorch

Implementation of SE3-Transformers for Equivariant Self-Attention, in Pytorch. This specific repository is geared towards integration with eventual Alphafold2 replication.

Implementation of the Equiformer, SE3/E3 equivariant attention network that reaches new SOTA, and adopted for use by EquiFold for protein folding

Implementation of E(n)-Transformer, which incorporates attention mechanisms into Welling's E(n)-Equivariant Graph Neural Network

A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks

List of Geometric GNNs for 3D atomic systems