isayevlab / DRACON
☆17Updated last year
Alternatives and similar repositories for DRACON:
Users that are interested in DRACON are comparing it to the libraries listed below
- Deep learning for molecules quantum chemistry properties prediction☆38Updated 3 years ago
- ☆15Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆17Updated 3 months ago
- ☆21Updated 2 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆30Updated last year
- A simple molecule fragmentation method.☆31Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆56Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 3 months ago
- Geometric super-resolution for molecular geometries☆39Updated 2 years ago
- Graph-based generative model☆24Updated 6 years ago
- The implementation of Modof for Molecule Optimization☆27Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated 11 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 4 years ago
- Applying deep neural networks for retrosynthesis tasks☆36Updated 4 years ago
- Predicting Organic Reactivity with LocalTransform☆40Updated 7 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆46Updated 2 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆21Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 6 months ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆31Updated 3 years ago
- ☆12Updated 4 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- ☆25Updated last year
- coming soon☆28Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆26Updated 6 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆33Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last year