Which Hyperparameters to Optimise? An Investigation of Evolutionary Hyperparameter Optimisation in Graph Neural Network For Molecular Property Prediction

Most GNNs for molecular property prediction are proposed based on the idea of learning the representations for the nodes by aggregating the information of their neighbour nodes in graph layers. Then, the representations can be passed to subsequent task-specific layers to deal with individual downstream tasks. Facing real-world molecular problems, the hyperparameter optimisation for those layers are vital. In this research, we focus on the impact of selecting two types of GNN hyperparameters, those belonging to graph layers and those of task-specific layers, on the performance of GNN for molecular property prediction. In our experiments, we employed a state-of-the-art evolutionary algorithm (i.e., CMA-ES) for HPO. The results reveal that optimising the two types of hyperparameters separately can improve GNNs' performance, but optimising both types of hyperparameters simultaneously will lead to predominant improvements.