MRGNN¶
- class MRGNN(*, molecule_channels=66, hidden_channels=32, middle_channels=16, layer_count=4, out_channels=1)[source]¶
Bases:
chemicalx.models.base.Model
An implementation of the MR-GNN model from [xu2019].
See also
This model was suggested in https://github.com/AstraZeneca/chemicalx/issues/12
- xu2019
Xu, N., et al. (2019). MR-GNN: Multi-resolution and dual graph neural network for predicting structured entity interactions. IJCAI International Joint Conference on Artificial Intelligence, 2019, 3968–3974.
Methods Summary
forward
(molecules_left, molecules_right)Run a forward pass of the MR-GNN model.
unpack
(batch)Return the left molecular graph and right molecular graph.
Methods Documentation
- forward(molecules_left, molecules_right)[source]¶
Run a forward pass of the MR-GNN model.
- Parameters
molecules_left (
PackedGraph
) – Batched molecules for the left side drugs.molecules_right (
PackedGraph
) – Batched molecules for the right side drugs.
- Return type
FloatTensor
- Returns
A column vector of predicted synergy scores.