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.☆33Updated last year
- ☆26Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- ☆16Updated last year
- ☆28Updated last year
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- Chemprop benchmarking scripts and data for v1☆27Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- ☆14Updated 3 years ago
- A simple molecule fragmentation method.☆36Updated last year
- ☆12Updated 5 years ago
- ☆37Updated 4 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 3 months ago
- Deep learning for compound price prediction☆19Updated 11 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means☆16Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 9 months ago
- ☆21Updated 4 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 2 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- ☆21Updated 3 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆58Updated 2 months ago
- Chemical representation learning paper in Digital Discovery☆60Updated last year
- ☆16Updated 2 years ago
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆51Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆25Updated 9 months ago