seokhokang / graphvae_compress
Compressed Graph Representation for Scalable Molecular Graph Generation
☆11Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for graphvae_compress
- ☆16Updated last year
- ☆22Updated 5 months ago
- ☆23Updated 5 months ago
- Generative models of chemical data for PaccMann^RL☆14Updated last year
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 3 years ago
- ☆12Updated 4 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- ☆27Updated 2 years ago
- coming soon☆28Updated last year
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆20Updated 2 years ago
- ☆29Updated 4 months ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆45Updated 2 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆17Updated 2 years ago
- ☆24Updated 10 months ago
- ☆37Updated 4 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆26Updated last year
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆23Updated 2 years ago
- Useful functions for working with small molecules☆40Updated last month
- Predicting or pretending: artificial intelligence for protein-ligand interactions lack of sufficiently large and unbiased datasets☆12Updated 3 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆11Updated last year
- ☆21Updated 2 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆25Updated 2 years ago
- ☆11Updated 4 years ago
- ☆28Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆30Updated 9 months ago
- ☆25Updated this week