EPGCNDS

class EPGCNDS(*, molecule_channels=66, hidden_channels=32, middle_channels=16, out_channels=1)[source]

Bases: chemicalx.models.base.Model

An implementation of the EPGCN-DS model from [sun2020].

See also

This model was suggested in https://github.com/AstraZeneca/chemicalx/issues/22

sun2020

Sun, M., et al. (2020). Structure-Based Drug-Drug Interaction Detection via Expressive Graph Convolutional Networks and Deep Sets. Proceedings of the AAAI Conference on Artificial Intelligence, 34(10), 13927–13928.

Methods Summary

forward(molecules_left, molecules_right)

Run a forward pass of the EPGCN-DS 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 EPGCN-DS 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.

unpack(batch)[source]

Return the left molecular graph and right molecular graph.