emmaking-smith / Modular_Latent_SpaceLinks
The code corresponding to Transfer Learning for a Foundational Chemistry Model
☆12Updated 2 years ago
Alternatives and similar repositories for Modular_Latent_Space
Users that are interested in Modular_Latent_Space are comparing it to the libraries listed below
Sorting:
- Code for training machine learning model for reaction condition prediction☆46Updated 5 years ago
- Implementation of reaction condition prediction with Parrot☆16Updated 2 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Updated 3 months ago
- Deep learning for compound price prediction☆19Updated last year
- ☆28Updated last year
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated last year
- ☆77Updated 2 years ago
- ☆29Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 6 months ago
- The official repository of Uni-pKa☆86Updated 8 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- ☆47Updated 5 years ago
- ☆23Updated 2 years ago
- Machine Learning dataset splitting for life sciences.☆36Updated last year
- Python for chemoinformatics☆52Updated 6 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- Smash molecule and obtain significant fragments☆19Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆80Updated last month
- Kinase-focused fragment library☆67Updated 3 weeks ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆28Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- ☆17Updated 2 years ago