isayevlab / DRACONLinks
☆17Updated 2 years ago
Alternatives and similar repositories for DRACON
Users that are interested in DRACON are comparing it to the libraries listed below
Sorting:
- Deep learning for molecules quantum chemistry properties prediction☆41Updated 4 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆28Updated 2 months ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- ☆21Updated 3 years ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆45Updated 2 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Updated 4 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆24Updated 10 months ago
- Graph-based generative model☆25Updated 6 years ago
- Chemical representation learning paper in Digital Discovery☆61Updated last year
- Obtain and organize all feasible fragmentation of molecular methods☆32Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆64Updated 11 months ago
- A simple molecule fragmentation method.☆36Updated last year
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- ☆14Updated 3 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆19Updated 9 months ago
- ☆22Updated 2 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 3 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆23Updated 3 years ago
- Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…☆17Updated last year
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆51Updated 2 years ago
- Graph-based genetic algorithm☆88Updated 4 years ago
- ☆49Updated 7 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 3 months ago
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆22Updated last week
- Few-shot machine learning for low-data drug discovery.☆20Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year