An effective aggregation of node features into a graph-level representation via readout functions is an essential step in numerous learning tasks involving graph neural networks. Typically, readouts are simple and non-adaptive functions designed such that the resulting hypothesis space is permutation invariant. Prior work on deep sets indicates that such readouts might require complex node embeddings that can be difficult to learn via standard neighborhood aggregation schemes. Motivated by this, we investigate the potential of adaptive readouts given by neural networks that do not necessarily give rise to permutation invariant hypothesis spaces. We argue that in some problems such as binding affinity prediction where molecules are typically presented in a canonical form it might be possible to relax the constraints on permutation invariance of the hypothesis space and learn a more effective model of the affinity by employing an adaptive readout function. Our empirical results demonstrate the effectiveness of neural readouts on more than 40 datasets spanning different domains and graph characteristics. Moreover, we observe a consistent improvement over standard readouts (i.e., sum, max, and mean) relative to the number of neighborhood aggregation iterations and different convolutional operators.

An effective aggregation of node features into a graph-level representation via readout functions is an essential step in numerous learning tasks involving graph neural networks.

Although recent attempts to apply GNN to the FC network have shown promising results, there is still a common limitation that they usually do not incorporate the dynamic characteristics of the FC network which fluctuates over time.

Graph Convolutional Networks (GCNs) are predominantly tailored for graphs displaying homophily, where similar nodes connect, but often fail on heterophilic graphs. The strategy of adopting distinct approaches to learn from homophilic and heterophilic components in node-level tasks has been widely discussed and proven effective both theoretically and experimentally. However, in graph-level tasks, research on this topic remains notably scarce. Addressing this gap, our research conducts an analysis on graphs with nodes' category ID available, distinguishing intra-category and inter-category components as embodiment of homophily and heterophily, respectively. We find while GCNs excel at extracting information within categories, they frequently capture noise from inter-category components. Consequently, it is crucial to employ distinct learning strategies for intra- and inter-category elements. To alleviate this problem, we separately learn the intra- and inter-category parts by a combination of an intra-category convolution (IntraNet) and an inter-category high-pass graph convolution (InterNet). Our IntraNet is supported by sophisticated graph preprocessing steps and a novel category-based graph readout function. For the InterNet, we utilize a high-pass filter to amplify the node disparities, enhancing the recognition of details in the high-frequency components. The proposed approach, DivGNN, combines the IntraNet and InterNet with a gated mechanism and substantially improves classification performance on graph-level tasks, surpassing traditional GNN baselines in effectiveness.