Predicting CO$_2$ Absorption in Ionic Liquids with Molecular Descriptors and Explainable Graph Neural Networks

1 code implementation • 29 Sep 2022 • Yue Jian, Yuyang Wang, Amir Barati Farimani

Fingerprint works on graph structure at the feature extraction stage, while GNNs directly handle molecule structure in both the feature extraction and model prediction stage.