seokhokang / graphvae_compressLinks
Compressed Graph Representation for Scalable Molecular Graph Generation
☆11Updated 4 years ago
Alternatives and similar repositories for graphvae_compress
Users that are interested in graphvae_compress are comparing it to the libraries listed below
Sorting:
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆18Updated 2 years ago
- ☆17Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- ☆28Updated 2 years ago
- ☆14Updated last year
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆22Updated 7 months ago
- Comparing graph representations for molecular features prediction☆24Updated last year
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆22Updated 2 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆17Updated last year
- ☆37Updated 4 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- ☆31Updated 6 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆19Updated 7 months ago
- SE(3)-equivariant point cloud networks for virtual screening☆20Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- ☆23Updated last year
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated last month
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- ☆21Updated 2 years ago
- Generative model for molecular distance geometry☆39Updated 2 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆21Updated last year
- ☆11Updated last year
- ☆30Updated 2 years ago
- ☆14Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago