Academich / reaction_space_ptsneLinks
Visualizing the space of chemical reactions with the parametric (learnable) t-SNE.
☆16Updated 3 years ago
Alternatives and similar repositories for reaction_space_ptsne
Users that are interested in reaction_space_ptsne are comparing it to the libraries listed below
Sorting:
- ☆15Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- ☆22Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆46Updated 5 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆20Updated 3 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆17Updated 2 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- ☆26Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- ☆38Updated last year
- ☆24Updated 3 weeks ago
- ☆23Updated 5 years ago
- GraphRXN☆30Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- ☆56Updated last year
- List of papers about Peptide research using Deep Learning☆32Updated 2 months ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆45Updated 6 months ago
- Code Space of SynLlama☆40Updated 2 weeks ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Machine learning accelerated docking screens☆67Updated 11 months ago
- POLYGON VAE For de novo Polypharmacology☆42Updated 9 months ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆33Updated last year
- ☆17Updated 2 years ago
- ☆25Updated 6 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago