Extended study on atomic featurization in graph neural networks for molecular property prediction

Abstract

Abstract Graph neural networks have recently become a standard method for analyzing chemical compounds. In the field of molecular property prediction, the emphasis is now on designing new model architectures, and the importance of atom featurization is oftentimes belittled. When contrasting two graph neural networks, the use of different representations possibly leads to incorrect attribution of the results solely to the network architecture. To better understand this issue, we compare multiple atom representations by evaluating them on the prediction of free energy, solubility, and metabolic stability using graph convolutional networks. We discover that the choice of atom representation has a significant impact on model performance and that the optimal subset of features is task-specific. Additional experiments involving more sophisticated architectures, including graph transformers, support these findings. Moreover, we demonstrate that some commonly used atom features, such as the number of neighbors or the number of hydrogens, can be easily predicted using only information about bonds and atom type, yet their explicit inclusion in the representation has a positive impact on model performance. Finally, we explain the predictions of the best-performing models to better understand how they utilize the available atomic features.

Keywords

• Molecular property prediction
• Atom featurization
• Compound representation
• Molecular graph
• Graph neural networks