A Unified View of Relational Deep Learning for Drug Pair Scoring
Benedek Rózemberczki, Stephen Bonner, Andriy Nikolov, Michaël Ughetto, Sebastian Nilsson, Eliseo Papa · 2022
In recent years, numerous machine learning models which attempt to solve polypharmacy side effect identification, drug-drug interaction prediction, and combination therapy design tasks have been proposed. Here, we present a unified theoretical view of relational machine learning models which can address these tasks. We provide fundamental definitions, compare existing model architectures and discuss performance metrics, datasets, and evaluation protocols. In addition, we emphasize possible high-impact applications and important future research directions in this domain.