https://github.com/mjwen/bondnet
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
https://github.com/mjwen/bondnet
bond-dissociation-energy chemical-reactions graph-neural-networks reaction-fingerprints
Last synced: 7 months ago
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A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
- Host: GitHub
- URL: https://github.com/mjwen/bondnet
- Owner: mjwen
- License: other
- Created: 2019-10-10T03:55:52.000Z (about 6 years ago)
- Default Branch: master
- Last Pushed: 2023-04-26T22:32:15.000Z (over 2 years ago)
- Last Synced: 2023-10-20T21:51:03.854Z (about 2 years ago)
- Topics: bond-dissociation-energy, chemical-reactions, graph-neural-networks, reaction-fingerprints
- Language: Python
- Homepage: https://doi.org/10.1039/D0SC05251E
- Size: 119 MB
- Stars: 45
- Watchers: 5
- Forks: 10
- Open Issues: 1
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Metadata Files:
- Readme: README.md
- License: LICENSE