lucidrains / molecule-attention-transformerLinks
Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules
☆59Updated 4 years ago
Alternatives and similar repositories for molecule-attention-transformer
Users that are interested in molecule-attention-transformer are comparing it to the libraries listed below
Sorting:
- Implementation of Geometric Vector Perceptron, a simple circuit for 3d rotation equivariance for learning over large biomolecules, in Pyt…☆74Updated 4 years ago
- Implementation of Denoising Diffusion for protein design, but using the new Equiformer (successor to SE3 Transformers) with some addition…☆57Updated 2 years ago
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Updated 7 months ago
- Replication attempt for the Protein Folding Model described in https://www.biorxiv.org/content/10.1101/2021.08.02.454840v1☆37Updated 3 years ago
- ☆35Updated 2 months ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, …☆51Updated last year
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- ☆63Updated 6 years ago
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆93Updated 3 years ago
- This repository contains code for reproducing results in our paper Interpreting Potts and Transformer Protein Models Through the Lens of …☆58Updated 2 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆30Updated 2 years ago
- Energy-based models for atomic-resolution protein conformations☆98Updated 3 years ago
- Official Implementation of "C5T5: Controllable Generation of Organic Molecules with Transformers"☆24Updated 3 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30Updated 4 years ago
- pytorch implementation of trDesign☆45Updated 4 years ago
- Chroma Protein Diffusion Model☆10Updated last year
- Implementation of Invariant Point Attention, used for coordinate refinement in the structure module of Alphafold2, as a standalone Pytorc…☆163Updated 2 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 6 years ago
- Implementation of trRosetta and trDesign for Pytorch, made into a convenient package, for protein structure prediction and design☆82Updated 3 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆46Updated 4 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆53Updated 2 years ago
- A modular framework for neural networks with Euclidean symmetry☆11Updated last year
- ☆81Updated last year
- ☆21Updated last year
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 2 years ago
- Implementation of the DDPM + IPA (invariant point attention) for protein generation, as outlined in the paper "Protein Structure and Sequ…☆89Updated 2 years ago
- Molecular Generation for Desired Transcriptome Changes with Adversarial Autoencoders☆53Updated 5 years ago
- An experimental repo for experimenting with PyTorch models☆36Updated 2 years ago
- [ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation☆96Updated last year