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Computational Intelligence (CI) techniques have shown great potential as a surrogate model of expensive physics simulation, with demonstrated ability to make fast predictions, albeit at the expense of accuracy in some cases. For many…

Graph Neural Networks (GNNs) are widely used on a variety of graph-based machine learning tasks. For node-level tasks, GNNs have strong power to model the homophily property of graphs (i.e., connected nodes are more similar) while their…

Advanced generative model (e.g., diffusion model) derived from simplified continuity assumptions of data distribution, though showing promising progress, has been difficult to apply directly to geometry generation applications due to the…

Generating a coherent 3D scene representation from multi-view images is a fundamental yet challenging task. Existing methods often struggle with multi-view fusion, leading to fragmented 3D representations and sub-optimal performance. To…

Various machine learning models have been used to predict the properties of polycrystalline materials, but none of them directly consider the physical interactions among neighboring grains despite such microscopic interactions critically…

Graph neural networks (GNNs) have been widely used in representation learning on graphs and achieved state-of-the-art performance in tasks such as node classification and link prediction. However, most existing GNNs are designed to learn…

The escalating complexity of network threats and the inherent class imbalance in traffic data present formidable challenges for modern Intrusion Detection Systems (IDS). While Graph Neural Networks (GNNs) excel in modeling topological…

Graph similarity search is among the most important graph-based applications, e.g. finding the chemical compounds that are most similar to a query compound. Graph similarity computation, such as Graph Edit Distance (GED) and Maximum Common…

The recent development of high-throughput sequencing creates a large collection of multi-omics data, which enables researchers to better investigate cancer molecular profiles and cancer taxonomy based on molecular subtypes. Integrating…

We propose simple yet effective improvements in point representations and local neighborhood graph construction within the general framework of graph neural networks (GNNs) for 3D point cloud processing. As a first contribution, we propose…

Among the many variants of graph neural network (GNN) architectures capable of modeling data with cross-instance relations, an important subclass involves layers designed such that the forward pass iteratively reduces a graph-regularized…

We present an attention-based spatial graph convolution (AGC) for graph neural networks (GNNs). Existing AGCs focus on only using node-wise features and utilizing one type of attention function when calculating attention weights. Instead,…

Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…

We present MeshGraphNet-Transformer (MGN-T), a novel architecture that combines the global modeling capabilities of Transformers with the geometric inductive bias of MeshGraphNets, while preserving a mesh-based graph representation. MGN-T…

Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationally prohibitive. Currently, an efficient alternative to…

3D semantic scene graphs (3DSSG) provide compact structured representations of environments by explicitly modeling objects, attributes, and relationships. While 3DSSGs have shown promise in robotics and embodied AI, many existing methods…

We provide a novel new approach for aligning geometric models using a dual graph structure where local features are mapping probabilities. Alignment of non-rigid structures is one of the most challenging computer vision tasks due to the…

The crux of molecular property prediction is to generate meaningful representations of the molecules. One promising route is to exploit the molecular graph structure through Graph Neural Networks (GNNs). It is well known that both atoms and…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Graph convolutional neural networks have shown significant potential in natural and histopathology images. However, their use has only been studied in a single magnification or multi-magnification with late fusion. In order to leverage the…