A GNN package for molecular properties. These models can handle spin and charged species as well as complex atom, bond features.
QTAIM features are compatible via a sister package Generator and can add performance and robustness to existing models
Currently only structure-to-property models are supported but we are working on structure-to-node level models.
The current implementation supports a good starting set of message-passing functions:
In addition, several global readout functions are implemented for size-intensive and extensive properties including:
- Mean
- Sum
- WeightedMean
- WeightedSum
- GlobalAttentionPooling
- Set2Set
TODO: some instructional notebooks
