network motifs

We consider feature representation learning problem of molecular graphs. Graph Neural Networks have been widely used in feature representation learning of molecular graphs. However, most existing methods deal with molecular graphs individually while neglecting their connections, such as motif-level relationships. We propose a novel molecular graph representation learning method by constructing a heterogeneous motif graph to address this issue. In particular, we build a heterogeneous motif graph that contains motif nodes and molecular nodes. Each motif node corresponds to a motif extracted from molecules. Then, we propose a Heterogeneous Motif Graph Neural Network (HM-GNN) to learn feature representations for each node in the heterogeneous motif graph. Our heterogeneous motif graph also enables effective multi-task learning, especially for small molecular datasets. To address the potential efficiency issue, we propose to use an edge sampler, which can significantly reduce computational resources usage. The experimental results show that our model consistently outperforms previous state-of-the-art models. Under multi-task settings, the promising performances of our methods on combined datasets shed light on a new learning paradigm for small molecular datasets. Finally, we show that our model achieves similar performances with significantly less computational resources by using our edge sampler.

Networks are a fundamental tool for understanding and modeling complex systems in physics, biology, neuroscience, engineering, and social science. Many networks are known to exhibit rich, lower-order connectivity patterns that can be captured at the level of individual nodes and edges. However, higher-order organization of complex networks---at the level of small network subgraphs---remains largely unknown. Here we develop a generalized framework for clustering networks based on higher-order connectivity patterns. This framework provides mathematical guarantees on the optimality of obtained clusters and scales to networks with billions of edges. The framework reveals higher-order organization in a number of networks including information propagation units in neuronal networks and hub structure in transportation networks. Results show that networks exhibit rich higher-order organizational structures that are exposed by clustering based on higher-order connectivity patterns.

The complexity of many biological, social and technological systems stems from the richness of the interactions among their units. Over the past decades, a great variety of complex systems has been successfully described as networks whose interacting pairs of nodes are connected by links. Yet, in face-to-face human communication, chemical reactions and ecological systems, interactions can occur in groups of three or more nodes and cannot be simply described just in terms of simple dyads. Until recently, little attention has been devoted to the higher-order architecture of real complex systems. However, a mounting body of evidence is showing that taking the higher-order structure of these systems into account can greatly enhance our modeling capacities and help us to understand and predict their emerging dynamical behaviors. Here, we present a complete overview of the emerging field of networks beyond pairwise interactions. We first discuss the methods to represent higher-order interactions and give a unified presentation of the different frameworks used to describe higher-order systems, highlighting the links between the existing concepts and representations. We review the measures designed to characterize the structure of these systems and the models proposed in the literature to generate synthetic structures, such as random and growing simplicial complexes, bipartite graphs and hypergraphs. We introduce and discuss the rapidly growing research on higher-order dynamical systems and on dynamical topology. We focus on novel emergent phenomena characterizing landmark dynamical processes, such as diffusion, spreading, synchronization and games, when extended beyond pairwise interactions. We elucidate the relations between higher-order topology and dynamical properties, and conclude with a summary of empirical applications, providing an outlook on current modeling and conceptual frontiers.

Numerous important problems can be framed as learning from graph data. We propose a framework for learning convolutional neural networks for arbitrary graphs. These graphs may be undirected, directed, and with both discrete and continuous node and edge attributes. Analogous to image-based convolutional networks that operate on locally connected regions of the input, we present a general approach to extracting locally connected regions from graphs. Using established benchmark data sets, we demonstrate that the learned feature representations are competitive with state of the art graph kernels and that their computation is highly efficient.