Chemprop
Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.
README
Chemprop Chemprop is a repository containing message passing neural networks for molecular property prediction. Documentation can be found here. There are tutorial notebooks in the examples/ directory. Chemprop recently underwent a ground-up rewrite and new major release (v2.0.0). A helpful transition guide from Chemprop v1 to v2 can be found here. This includes a side-by-side comparison of CLI argument options, a list of which arguments will be implemented in later versions of v2, and a list…
- Repository
- github.com/chemprop/chemprop
Source attribution
- Awesome Cheminformatics — github.com/chemprop/chemprop
- Awesome Python Chemistry — github.com/chemprop/chemprop
- Awesome AI for Science — github.com/chemprop/chemprop
- GitHub — github.com/chemprop/chemprop
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