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A novel strategy for generating datasets is developed within the context of drag prediction for automotive geometries using neural networks. A primary challenge in this space is constructing a training databse of sufficient size and…

Graph neural networks (GNNs) have demonstrated significant promise in modelling relational data and have been widely applied in various fields of interest. The key mechanism behind GNNs is the so-called message passing where information is…

Recent advances in Graph Neural Networks (GNNs) have revolutionized graph-structured data modeling, yet traditional GNNs struggle with complex heterogeneous structures prevalent in real-world scenarios. Despite progress in handling…

We develop a general approach to distill symbolic representations of a learned deep model by introducing strong inductive biases. We focus on Graph Neural Networks (GNNs). The technique works as follows: we first encourage sparse latent…

Graph generation has emerged as a crucial task in machine learning, with significant challenges in generating graphs that accurately reflect specific properties. Existing methods often fall short in efficiently addressing this need as they…

Social and information networks are gaining huge popularity recently due to their various applications. Knowledge representation through graphs in the form of nodes and edges should preserve as many characteristics of the original data as…

Graph Convolutional Networks (GCNs) are extensively utilized for deep learning on graphs. The large data sizes of graphs and their vertex features make scalable training algorithms and distributed memory systems necessary. Since the…

The graph structure is a commonly used data storage mode, and it turns out that the low-dimensional embedded representation of nodes in the graph is extremely useful in various typical tasks, such as node classification, link prediction ,…

Graph Neural Networks (GNNs) have recently become increasingly popular due to their ability to learn complex systems of relations or interactions arising in a broad spectrum of problems ranging from biology and particle physics to social…

We explore the use of graph neural networks (GNNs) to model spatial processes in which there is no a priori graphical structure. Similar to finite element analysis, we assign nodes of a GNN to spatial locations and use a computational…

In distributed training of deep neural networks, people usually run Stochastic Gradient Descent (SGD) or its variants on each machine and communicate with other machines periodically. However, SGD might converge slowly in training some deep…

We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. Recently, machine learning…

The explainability of deep networks is becoming a central issue in the deep learning community. It is the same for learning on graphs, a data structure present in many real world problems. In this paper, we propose a method that is more…

The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…

Real-world networks evolve over time via additions or removals of vertices and edges. In current network evolution models, vertex degree varies or grows arbitrarily. A recently introduced degree-preserving network growth (DPG) family of…

Graph Neural Networks (GNNs) are important across different domains, such as social network analysis and recommendation systems, due to their ability to model complex relational data. This paper introduces subgraph queries as a new task for…

Graph convolutional networks (GCNs) are a widely used method for graph representation learning. To elucidate the capabilities and limitations of GCNs, we investigate their power, as a function of their number of layers, to distinguish…

Recently, graph neural networks (GNNs) have been widely used for document classification. However, most existing methods are based on static word co-occurrence graphs without sentence-level information, which poses three challenges:(1) word…

Differential equations are a ubiquitous tool to study dynamics, ranging from physical systems to complex systems, where a large number of agents interact through a graph with non-trivial topological features. Data-driven approximations of…

We train deep learning models on thousands of galaxy catalogues from the state-of-the-art hydrodynamic simulations of the CAMELS project to perform regression and inference. We employ Graph Neural Networks (GNNs), architectures designed to…