nagl
A playground for applying graph convolutional networks to molecules.
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Description
A playground for applying graph convolutional networks to molecules, with a focus on learning continuous "atom-type" embeddings and from these classical molecule force field parameters.
About
Summary
A playground for applying graph convolutional networks to molecules.
Last Updated
Dec 4, 2023 at 16:11
License
MIT AND BSD-3-Clause
Total Downloads
6
Version Downloads
0
GitHub Repository
https://github.com/SimonBoothroyd/naglDocumentation
https://github.com/SimonBoothroyd/nagl