SSIDDI

class SSIDDI(*, molecule_channels=66, hidden_channels=(32, 32), head_number=(2, 2))

Bases: chemicalx.models.base.Model

An implementation of the SSI-DDI model from [nyamabo2021].

See also

This model was suggested in https://github.com/AstraZeneca/chemicalx/issues/11

nyamabo2021

Nyamabo, A. K., et al. (2021). SSI–DDI: substructure–substructure interactions for drug–drug interaction prediction. Briefings in Bioinformatics, 22(6).

Methods Summary

forward(molecules_left, molecules_right)	Run a forward pass of the SSI-DDI model.
unpack(batch)	Return the left molecular graph and right molecular graph.

Methods Documentation

forward(molecules_left, molecules_right)

Run a forward pass of the SSI-DDI 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)

Return the left molecular graph and right molecular graph.