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Neural operators (NOs) struggle with high-contrast multiscale partial differential equations (PDEs), where fine-scale heterogeneities cause large errors. To address this, we use the Generalized Multiscale Finite Element Method (GMsFEM) that…

Hemodynamic analysis is essential for predicting aneurysm rupture and guiding treatment. While magnetic resonance flow imaging enables time-resolved volumetric blood velocity measurements, its low spatiotemporal resolution and…

We define a novel type of ensemble Graph Convolutional Network (GCN) model. Using optimized linear projection operators to map between spatial scales of graph, this ensemble model learns to aggregate information from each scale for its…

Neural Operators (NOs) are machine learning models designed to solve partial differential equations (PDEs) by learning to map between function spaces. Neural Operators such as the Deep Operator Network (DeepONet) and the Fourier Neural…

Multivariate time series forecasting is a challenging task because the data involves a mixture of long- and short-term patterns, with dynamic spatio-temporal dependencies among variables. Existing graph neural networks (GNN) typically model…

Neurons exhibit intricate geometries within their neurite networks, which play a crucial role in processes such as signaling and nutrient transport. Accurate simulation of material transport in the networks is essential for understanding…

Recent years have witnessed a rapid growth of applying deep spatiotemporal methods in traffic forecasting. However, the prediction of origin-destination (OD) demands is still a challenging problem since the number of OD pairs is usually…

Spatiotemporal learning, which aims at extracting spatiotemporal correlations from the collected spatiotemporal data, is a research hotspot in recent years. And considering the inherent graph structure of spatiotemporal data, recent works…

Deep learning methods have access to be employed for solving physical systems governed by parametric partial differential equations (PDEs) due to massive scientific data. It has been refined to operator learning that focuses on learning…

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…

Graph neural networks (GNNs) are designed to process data associated with graphs. They are finding an increasing range of applications; however, as with other modern machine learning techniques, their theoretical understanding is limited.…

Probabilistic forecasting of irregularly sampled time series is crucial in domains such as healthcare and finance, yet it remains a formidable challenge. Existing Neural Controlled Differential Equation (Neural CDE) approaches, while…

Graph neural networks (GNN) have achieved state-of-the-art performance on various industrial tasks. However, the poor efficiency of GNN inference and frequent Out-Of-Memory (OOM) problem limit the successful application of GNN on edge…

Most Graph Neural Networks (GNNs) propagate messages by treating node embeddings as holistic feature vectors, implicitly assuming uniform relevance across feature dimensions. This limits their ability to selectively transmit informative…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

We formulate mold filling in metal casting as a 2D neural operator learning problem that maps geometry and boundary data on an unstructured mesh to time resolved flow quantities, replacing expensive transient CFD. In the proposed method, a…

Machine learning-based simulators offer the potential to model the dynamics of complex systems more efficiently than classical approaches, while retaining differentiability, a key property for materials design. Graph neural network…

Graph Neural Networks (GNNs) have emerged as powerful tools for learning on graph-structured data, but often struggle to balance local and global information. While graph Transformers aim to address this by enabling long-range interactions,…

Graph Neural Networks (GNNs) address two key challenges in applying deep learning to graph-structured data: they handle varying size input graphs and ensure invariance under graph isomorphism. While GNNs have demonstrated broad…

In this paper, we present GGSD, a novel graph generative model based on 1) the spectral decomposition of the graph Laplacian matrix and 2) a diffusion process. Specifically, we propose to use a denoising model to sample eigenvectors and…