NumerionLabs / cslvaeLinks
Code for the combinatorial synthesis library variational auto-encoder (CSLVAE) as described in the paper, "An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries"
☆14Updated 2 years ago
Alternatives and similar repositories for cslvae
Users that are interested in cslvae are comparing it to the libraries listed below
Sorting:
- Autoregressive fragment-based diffusion for target-aware ligand design☆32Updated last year
- ☆30Updated 3 weeks ago
- ☆25Updated 2 months ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆32Updated last year
- ☆26Updated 3 years ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- A Multi-Task Generative model for Structure-Based Drug Design☆58Updated this week
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 10 months ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 3 years ago
- ☆22Updated 2 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆27Updated 2 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 4 years ago
- ☆17Updated 2 years ago
- Contributed and additional nodes for maize☆21Updated 3 months ago
- ☆41Updated 5 years ago
- ☆39Updated last year
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆21Updated last year
- ☆17Updated 3 years ago
- ☆26Updated last year
- ☆28Updated 2 years ago
- ☆27Updated 11 months ago
- ☆56Updated 2 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- ☆29Updated 2 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆21Updated last year
- Structure-based drug design based on Retrieval Augmented Generation☆24Updated 3 months ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated 2 years ago
- ☆12Updated 5 years ago
- ☆18Updated 2 years ago