PaccMann / chemical_representation_learning_for_toxicity_prediction
Chemical representation learning paper in Digital Discovery
☆60Updated 11 months ago
Alternatives and similar repositories for chemical_representation_learning_for_toxicity_prediction
Users that are interested in chemical_representation_learning_for_toxicity_prediction are comparing it to the libraries listed below
Sorting:
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- The graph-convolutional neural network for pka prediction☆78Updated last year
- ☆37Updated last month
- ☆26Updated last year
- ☆56Updated 2 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last month
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆52Updated 2 months ago
- Machine learning accelerated docking screens☆53Updated 3 months ago
- ☆86Updated last year
- Diffusion-based molecule conformer generation☆40Updated last year
- Code for training machine learning model for reaction condition prediction☆41Updated 5 years ago
- ☆40Updated last year
- ☆28Updated last year
- Recursion's molecular foundation model☆49Updated 7 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆38Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆62Updated 2 months ago
- ☆88Updated 2 years ago
- Fine-tuning of ChemBERTA LLMs to predict molecules' HIV inhibition replication.☆26Updated last year
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆63Updated last year
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 2 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆75Updated this week
- Refined and extended version of ChemTS☆99Updated last month
- Useful functions for working with small molecules☆50Updated 4 months ago
- ☆46Updated 2 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- Practical Cheminformatics Blog Posts☆62Updated 2 weeks ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆60Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated last month