Kenza Amara, Jose Jimenez Luna, Raquel Rodriguez Perez. A substructure-aware loss for feature attribution in drug discovery. Journal of Cheminformatics. Oct, 2022.

Abstract

Explainable machine learning is increasingly used in drug discovery to help rationalize compound property predictions. In this work we present a modification to the regression objective of GNNs to specifically account for common core structures between pairs of molecules. The proposed approach shows higher accuracy on a recently-proposed explainability benchmark.

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