| awslabs/dgl-lifesci |
558 |
|
0 |
4 |
almost 3 years ago |
17 |
December 21, 2022 |
25 |
apache-2.0 |
Python |
| Python package for graph neural networks in chemistry and biology |
| materialsvirtuallab/megnet |
444 |
|
0 |
0 |
almost 3 years ago |
0 |
|
21 |
bsd-3-clause |
Jupyter Notebook |
| Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals |
| gnn4dr/DRKG |
372 |
|
0 |
0 |
almost 4 years ago |
0 |
|
15 |
apache-2.0 |
Jupyter Notebook |
| A knowledge graph and a set of tools for drug repurposing |
| MolecularAI/GraphINVENT |
312 |
|
0 |
0 |
about 3 years ago |
0 |
|
10 |
mit |
Python |
| Graph neural networks for molecular design. |
| bowenliu16/rl_graph_generation |
216 |
|
0 |
0 |
about 5 years ago |
0 |
|
7 |
bsd-3-clause |
Python |
| chao1224/GraphMVP |
210 |
|
0 |
0 |
over 3 years ago |
0 |
|
0 |
mit |
Python |
| Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam) |
| microsoft/constrained-graph-variational-autoencoder |
203 |
|
0 |
0 |
almost 3 years ago |
0 |
|
4 |
mit |
Python |
| Sample code for Constrained Graph Variational Autoencoders |
| masashitsubaki/molecularGNN_smiles |
182 |
|
0 |
0 |
over 5 years ago |
0 |
|
5 |
apache-2.0 |
Python |
| The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules. |
| choderalab/espaloma |
181 |
|
0 |
0 |
over 2 years ago |
2 |
September 30, 2022 |
57 |
mit |
Python |
| Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196 |
| Luckick/EAGCN |
181 |
|
0 |
0 |
over 4 years ago |
0 |
|
0 |
|
Python |
| Multi-View Spectral Graph Convolution with Consistent Edge Attention for Molecular Modeling |
