| chemprop/chemprop |
1,405 |
|
0 |
0 |
about 2 years ago |
13 |
August 01, 2023 |
61 |
other |
Python |
| Message Passing Neural Networks for Molecule Property Prediction |
| mims-harvard/TDC |
889 |
|
0 |
4 |
over 2 years ago |
32 |
January 27, 2023 |
34 |
mit |
Jupyter Notebook |
| Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science |
| molecularsets/moses |
730 |
|
0 |
0 |
over 2 years ago |
0 |
|
26 |
mit |
Python |
| Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models |
| 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 |
| jparkhill/TensorMol |
190 |
|
0 |
0 |
about 8 years ago |
1 |
November 08, 2017 |
16 |
gpl-3.0 |
Python |
| Tensorflow + Molecules = TensorMol |
| Acellera/moleculekit |
183 |
|
0 |
1 |
over 2 years ago |
187 |
January 10, 2024 |
9 |
other |
Python |
| MoleculeKit: Your favorite molecule manipulation kit |
| gcorso/torsional-diffusion |
183 |
|
0 |
0 |
over 2 years ago |
0 |
|
6 |
mit |
Python |
| Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022) |
| kjappelbaum/awesome-chemistry-datasets |
150 |
|
0 |
0 |
over 2 years ago |
0 |
|
17 |
cc0-1.0 |
|
| overview of datasets for ML in chemistry |
| aimat-lab/gcnn_keras |
94 |
|
0 |
2 |
about 2 years ago |
26 |
November 29, 2023 |
10 |
mit |
Jupyter Notebook |
| Graph convolutions in Keras with TensorFlow, PyTorch or Jax. |
| GustikS/NeuraLogic |
84 |
|
0 |
0 |
over 2 years ago |
2 |
February 23, 2022 |
0 |
mit |
Java |
| Deep relational learning through differentiable logic programming. |
