akensert / molgraph
Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.
☆48Updated this week
Related projects ⓘ
Alternatives and complementary repositories for molgraph
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- ☆56Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆50Updated last month
- ☆24Updated 10 months ago
- Diffusion-based molecule conformer generation☆38Updated 7 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- graph generative model for molecule☆37Updated 4 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆72Updated 7 months ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 3 months ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- Multi-instance ML for ligand bioactivity prediction☆54Updated 3 months ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆47Updated 4 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆26Updated last month
- Thompson Sampling☆55Updated this week
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆30Updated 9 months ago
- ☆37Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆55Updated 9 months ago
- source code for deppHop☆33Updated 2 years ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆69Updated 4 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- Molecular filtering for drug discovery.☆53Updated this week
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 3 years ago
- ☆56Updated 8 months ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 4 years ago
- Python for chemoinformatics☆50Updated 5 years ago
- ☆28Updated last year