Curtis-Wu / Equivariant-Graph-TransformerLinks
A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.
☆20Updated last year
Alternatives and similar repositories for Equivariant-Graph-Transformer
Users that are interested in Equivariant-Graph-Transformer are comparing it to the libraries listed below
Sorting:
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆49Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆92Updated 2 years ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆111Updated last week
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆122Updated last year
- MDM☆54Updated last year
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆62Updated last year
- MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation☆103Updated 9 months ago
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆79Updated 11 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- ☆32Updated 2 months ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆134Updated 4 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆64Updated 11 months ago
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆30Updated last year
- Papers about Structure-based Drug Design (SBDD)☆118Updated 7 months ago
- The official implementation of dual-view molecule pre-training.☆42Updated 3 years ago
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆33Updated last week
- A GFlowNet with a chemical synthesis action space.☆76Updated 5 months ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆87Updated last year
- ☆56Updated 7 months ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆63Updated last year
- List of Geometric GNNs for 3D atomic systems☆113Updated last year
- Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)☆18Updated 4 years ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆99Updated 11 months ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆210Updated last month
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆65Updated 2 years ago
- Uncover meaningful structures of latent spaces learned by generative models with flows!☆42Updated last year
- ☆38Updated 9 months ago
- ☆57Updated 2 years ago
- A new retrieval-based framework for controllable molecule generation.☆49Updated 2 years ago