Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
-
Updated
Jun 20, 2024 - Python
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
E(2)-Equivariant CNNs Library for Pytorch
A Euclidean diffusion model for structure-based drug design.
Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch
[NeurIPS'22] Tokenized Graph Transformer (TokenGT), in PyTorch
Equivariant Steerable CNNs Library for Pytorch https://quva-lab.github.io/escnn/
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
Implementation of E(n)-Transformer, which incorporates attention mechanisms into Welling's E(n)-Equivariant Graph Neural Network
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 Geometric Vector Perceptron, a simple circuit for 3d rotation equivariance for learning over large biomolecules, in Pytorch. Idea proposed and accepted at ICLR 2021
A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
Implementation of Lie Transformer, Equivariant Self-Attention, in Pytorch
[NAACL 2022] Robust (Controlled) Table-to-Text Generation with Structure-Aware Equivariance Learning.
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
Equivariant Subgraph Aggregation Networks (ICLR 2022 Spotlight)
[ICLR 2022] The implementation for the paper "Equivariant Graph Mechanics Networks with Constraints".
[NeurIPS'21] Higher-order Transformers for sets, graphs, and hypergraphs, in PyTorch
Add a description, image, and links to the equivariance topic page so that developers can more easily learn about it.
To associate your repository with the equivariance topic, visit your repo's landing page and select "manage topics."