Explainable Artificial Intelligence in Molecular Graph Classification

Yeongyeong Son, Yewon Shin, Sunyoung Kwon

http://doi.org/10.5626/JOK.2024.51.2.157

With the advancement of artificial intelligence (AI), there is a growing need for explainable artificial intelligence (XAI). Recently, Graph neural network-based XAI research has been actively conducted, but it mainly focuses on generic graphs. Due to the distinctive characteristics relying on the chemical properties of molecular graphs, we emphasize the necessity for research to investigate whether existing XAI techniques can provide interpretability in molecular graphs. In this paper, we employ existing XAI techniques to molecular graphs and assess them quantitatively and qualitatively to see their interpretability. Furthermore, we examine the outcomes after standardizing the significance ratio of essential features, highlighting the significance of sparsity as one of the XAI evaluation metrics.