YinanHuang / 3DLinker
An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
☆46Updated 2 years ago
Alternatives and similar repositories for 3DLinker:
Users that are interested in 3DLinker are comparing it to the libraries listed below
- ☆48Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆45Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- ☆29Updated 2 months ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆30Updated last year
- Geometric super-resolution for molecular geometries☆39Updated 2 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆42Updated last year
- ☆25Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆43Updated 6 months ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆31Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆45Updated last year
- Molecule Optimization via Fragment-based Generative Models☆41Updated last year
- ☆26Updated 10 months ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆28Updated 3 years ago
- ☆37Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- The implementation of Modof for Molecule Optimization☆27Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated 11 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆60Updated last month
- A GFlowNet with a chemical synthesis action space.☆46Updated 3 weeks ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆52Updated 2 years ago
- ☆37Updated 4 years ago
- generative model for drug discovery☆59Updated last year
- coming soon☆28Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆62Updated 10 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆60Updated 2 months ago
- ☆69Updated 2 years ago
- ☆53Updated last year
- Diffusion-based molecule conformer generation☆38Updated 9 months ago
- ☆22Updated last year