itakigawa / pyg_chempropLinks
A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
☆23Updated 3 years ago
Alternatives and similar repositories for pyg_chemprop
Users that are interested in pyg_chemprop are comparing it to the libraries listed below
Sorting:
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- ☆26Updated last year
- ☆28Updated last year
- ☆21Updated 3 years ago
- ☆16Updated last year
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Updated 2 years ago
- ☆23Updated 5 years ago
- ☆15Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆24Updated 2 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- ☆29Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Updated 3 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 7 months ago
- Deep learning for compound price prediction☆19Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 3 years ago
- ☆12Updated 5 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- ☆94Updated 3 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- Recursion's molecular foundation model☆64Updated 6 months ago
- Simple, lightweight package for genetic algorithms on molecules☆61Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆68Updated 6 months ago