itakigawa / pyg_chemprop
A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
☆22Updated 2 years ago
Alternatives and similar repositories for pyg_chemprop:
Users that are interested in pyg_chemprop are comparing it to the libraries listed below
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 4 years ago
- ☆12Updated 4 years ago
- ☆25Updated last year
- ☆16Updated 2 years ago
- ☆14Updated 2 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆61Updated last month
- ☆26Updated 11 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- Machine learning accelerated docking screens☆48Updated 2 months ago
- ☆28Updated last year
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆26Updated 8 months ago
- Mordred port in cpp☆46Updated last month
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆60Updated 3 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Benchmark interpretation of QSAR models☆15Updated 2 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆36Updated 2 years ago
- Synthetic Bayesian Classification☆41Updated 4 years ago
- ☆30Updated 2 years ago
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆13Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 3 weeks ago
- Mol-Opt: a toolbox for molecular design☆17Updated last year
- ☆13Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Evolutionary algorithm for the optimization of molecular properties☆55Updated 2 months ago
- ☆29Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- ☆34Updated 3 weeks ago