| 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 |
| aspuru-guzik-group/selfies |
574 |
|
1 |
17 |
over 2 years ago |
14 |
July 14, 2022 |
5 |
apache-2.0 |
Python |
| Robust representation of semantically constrained graphs, in particular for molecules in chemistry |
| drorlab/atom3d |
234 |
|
0 |
0 |
about 3 years ago |
0 |
|
17 |
mit |
Python |
| ATOM3D: tasks on molecules in three dimensions |
| 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. |
| zjunlp/Mol-Instructions |
116 |
|
0 |
0 |
over 2 years ago |
0 |
|
0 |
apache-2.0 |
Python |
| Mol-Instructions is a Large-Scale Biomolecules Instruction Dataset for Large Language Models. |
| Ryan-Rhys/The-Photoswitch-Dataset |
68 |
|
0 |
0 |
about 3 years ago |
0 |
|
0 |
mit |
Python |
| Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/content/articlehtml/2022/sc/d2sc04306h |
| MobleyLab/GuthrieSolv |
29 |
|
0 |
0 |
about 4 years ago |
0 |
|
5 |
cc-by-4.0 |
Python |
| Experimental small molecule hydration free energy dataset |
| GLambard/Molecules_Dataset_Collection |
26 |
|
0 |
0 |
almost 8 years ago |
0 |
|
0 |
mit |
|
| Collection of data sets of molecules for a validation of properties inference |
| masashitsubaki/QuantumDeepField_molecule |
26 |
|
0 |
0 |
about 5 years ago |
0 |
|
0 |
mit |
Python |
| Quantum deep field for molecule |
| Ifiokcharles/COVID-19-Anti-viral-cure-using-deep-reinforcement-learning |
18 |
|
0 |
0 |
about 6 years ago |
0 |
|
0 |
|
Python |
