GuacaMol
github.com/benevolentai/guacamolA package for benchmarking of models for _de novo_ molecular design.
Sourced from
- Awesome Python Chemistry — github.com/benevolentai/guacamol
- GitHub — github.com/benevolentai/guacamol
Related resources
A benchmarking platform for molecular generation models.
A platform for graph-based molecular generation using graph neural networks.
Experiments with expanded ensembles to explore chemical space.