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:
- ☆29Updated last week
- Autoregressive fragment-based diffusion for target-aware ligand design☆32Updated last year
- ☆25Updated last month
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆31Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 4 years ago
- A Multi-Task Generative model for Structure-Based Drug Design☆57Updated this week
- ☆26Updated 3 years ago
- ☆38Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆21Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆26Updated last month
- ☆26Updated 11 months ago
- ☆28Updated 2 years ago
- ☆18Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Contributed and additional nodes for maize☆20Updated 2 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- ☆22Updated 2 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆20Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆14Updated 4 months ago
- ☆34Updated last year
- ☆16Updated 3 years ago
- Energy minimization post-processing used in PoseBusters☆14Updated 9 months ago
- Code Space of SynLlama☆42Updated last month
- ☆12Updated last year