Curtis-Wu / Equivariant-Graph-Transformer
A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.
☆18Updated 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
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆44Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆119Updated 9 months ago
- MDM☆51Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆98Updated last week
- Official implementation of pre-training via denoising for TorchMD-NET☆89Updated 2 years ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆47Updated 8 months ago
- List of Geometric GNNs for 3D atomic systems☆104Updated last year
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆57Updated 10 months ago
- A GFlowNet with a chemical synthesis action space.☆47Updated last month
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆106Updated last year
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆46Updated 9 months ago
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆30Updated 6 months ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆59Updated last year
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆84Updated last year
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆32Updated 11 months ago
- ☆33Updated this week
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆46Updated last year
- ☆56Updated 3 months ago
- ☆52Updated 2 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆61Updated 4 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆41Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆46Updated last year
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆29Updated last year
- Papers about Structure-based Drug Design (SBDD)☆101Updated 3 months ago
- Code for the paper Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design☆36Updated 8 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆111Updated 4 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆78Updated 2 months ago
- ☆37Updated 10 months ago
- ☆79Updated last year