| 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 |
| AstraZeneca/chemicalx |
657 |
|
0 |
0 |
over 2 years ago |
10 |
February 09, 2022 |
7 |
apache-2.0 |
Python |
| A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022) |
| Mariewelt/OpenChem |
450 |
|
0 |
0 |
almost 4 years ago |
0 |
|
13 |
mit |
Python |
| OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research |
| jparkhill/TensorMol |
190 |
|
0 |
0 |
about 8 years ago |
1 |
November 08, 2017 |
16 |
gpl-3.0 |
Python |
| Tensorflow + Molecules = TensorMol |
| 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/gptchem |
162 |
|
0 |
0 |
over 2 years ago |
4 |
October 04, 2023 |
13 |
mit |
Jupyter Notebook |
| MolecularAI/REINVENT4 |
150 |
|
0 |
0 |
about 2 years ago |
0 |
|
0 |
apache-2.0 |
Python |
| AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization. |
| kjappelbaum/awesome-chemistry-datasets |
150 |
|
0 |
0 |
over 2 years ago |
0 |
|
17 |
cc0-1.0 |
|
| overview of datasets for ML in chemistry |
| ATOMScience-org/AMPL |
124 |
|
0 |
0 |
over 2 years ago |
0 |
|
17 |
mit |
Jupyter Notebook |
| The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery. |
