Kotobi, Amir; Singh, Kanishka; Höche, Daniel; Bari, Sadia; Meißner, Robert H.; Bande, Annika
(Washington, DC : ACS Publications, 2023)
The use of sophisticated machine learning (ML) models, such as graph neural networks (GNNs), to predict complex molecular properties or all kinds of spectra has grown rapidly. However, ensuring the interpretability of these ...