Curtis-Wu / Equivariant-Graph-TransformerLinks
A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.
☆23Updated 2 years ago
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:
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆79Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆99Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆104Updated 11 months ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆51Updated 2 years ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆173Updated 2 weeks ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆110Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- Papers about Structure-based Drug Design (SBDD)☆137Updated 4 months ago
- ☆58Updated 5 months ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆103Updated last year
- ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.☆26Updated last week
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆50Updated 2 years ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆69Updated 2 years ago
- ☆94Updated 3 years ago
- ☆60Updated 3 years ago
- Efficient 3D molecular generation with flow-matching and Semla☆52Updated 5 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆202Updated 10 months ago
- Pose checks for 3D Structure-based Drug Design methods☆92Updated last year
- Generative modeling of molecular dynamics trajectories☆187Updated last month
- Multi-domain Distribution Learning for De Novo Drug Design☆134Updated 3 weeks ago
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆86Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆130Updated last year
- MDM☆56Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆70Updated last year
- PIGNet source code☆54Updated 3 years ago
- List of Geometric GNNs for 3D atomic systems☆119Updated last year
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆56Updated 4 years ago
- G-SchNet - a generative model for 3d molecular structures☆145Updated 2 years ago