GraphChem is an open source Python package for constructing graph-based machine learning models with a focus on fuel property prediction.
$ pip install graphchem
$ git clone https://github.com/ecrl/graphchem
$ cd graphchem
$ python -m pip install .
If any errors occur when installing dependencies, namely with RDKit, PyTorch, or torch-geometric, visit their installation pages and follow the installation instructions: RDKit, PyTorch, PyTorch Geometric
For advanced usage, head over to our API documentation page.
To view some examples of how GraphChem can be used, head over to our examples folder on GitHub.
To contribute to GraphChem, make a pull request. Contributions should include tests for new features added, as well as extensive documentation.
To report problems with the software or feature requests, file an issue. When reporting problems, include information such as error messages, your OS/environment and Python version.
For additional support/questions, contact Travis Kessler (Travis_Kessler@student.uml.edu).
FAQs
Graph-based machine learning for chemical property prediction
We found that graphchem demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 1 open source maintainer collaborating on the project.
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