Molecular machine learning toolkit
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README.md

Molecular Machine Learning Toolkit

License

License : MIT open source (see LICENSE file)

2017-2018 Daniel C. Elton

Usage examples

Examples of how to use the code are given in the Jupyter notebooks in /examples/

Examples of further notebooks which use the mmltoolkit can be found here: https://github.com/delton137/Machine-Learning-Energetic-Molecules-Notebooks

Citing

If you use this code, please cite:

D. C. Elton, Z. Boukouvalas, M. S. Butrico, M. D. Fuge, and P. W. Chung, “Applying machine learning techniques to predict the properties of energetic materials”, Scientific Reports 8, 9059 (2018).

Address questions or comments to :

delton at umd dot edu