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☆36Updated last year
- Code for training machine learning model for reaction condition prediction☆45Updated 5 years ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- GraphRXN☆29Updated 2 years ago
- ☆20Updated 2 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆18Updated 3 years ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆16Updated last year
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆22Updated this week
- The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical…☆34Updated 6 months ago
- ☆26Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 6 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆33Updated 3 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Machine learning accelerated docking screens☆58Updated 8 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 11 months ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- ☆27Updated last year
- Computer-aided synthesis planning☆34Updated last week
- Tools to train synthesis prediction models☆27Updated last year
- ☆26Updated 2 years ago
- ☆21Updated 4 years ago
- Smash molecule and obtain significant fragments☆18Updated 4 years ago
- ☆26Updated 4 years ago
- Python API for Pharmer☆12Updated 6 years ago
- CheMeleon Descriptor-based Foundation Model☆90Updated this week
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 4 months ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆21Updated 3 weeks ago