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QTAIM-Embed

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:

  • GCN
  • GAT
  • GCN+Residual

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

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