isayevlab / DRACONLinks
☆16Updated 2 years ago
Alternatives and similar repositories for DRACON
Users that are interested in DRACON are comparing it to the libraries listed below
Sorting:
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆31Updated 4 months ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Updated 4 years ago
- Deep learning for molecules quantum chemistry properties prediction☆40Updated 4 years ago
- Chemical representation learning paper in Digital Discovery☆63Updated last year
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆23Updated 3 years ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Updated 2 years ago
- Graph-based generative model☆25Updated 6 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- A simple molecule fragmentation method.☆38Updated 2 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- ☆21Updated 3 years ago
- Molecular Set Representation Learning☆49Updated 4 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 6 months ago
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆24Updated 3 months ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆24Updated last year
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 6 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- Machine learning predictions of bond dissociation energy☆64Updated last year
- Bayesian MPNNs for Molecular Property Prediction☆29Updated 4 years ago
- HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means☆17Updated last year
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆19Updated last year
- Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…☆17Updated last year
- ☆22Updated 2 years ago
- ☆16Updated last year
- Graph-based genetic algorithm☆91Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- ☆26Updated last year