相关论文: A Deep Generative Model for the Simulation of Disc…

Convolutional neural networks (CNNs) leverage the great power in representation learning on regular grid data such as image and video. Recently, increasing attention has been paid on generalizing CNNs to graph or network data which is…

Generating molecular graphs is a challenging task due to their discrete nature and the competitive objectives involved. Diffusion models have emerged as SOTA approaches in data generation across various modalities. For molecular graphs,…

Buoyancy-driven heat transfer in closed cavities serves as a canonical testbed for thermal design High-fidelity CFD modelling yields accurate thermal field solutions, yet its reliance on expert-crafted physics models, fine meshes, and…

Simulating particle dynamics with high fidelity is crucial for solving real-world interaction and control tasks involving liquids in design, graphics, and robotics. Recently, data-driven approaches, particularly those based on graph neural…

The generation of high-quality images has become widely accessible and is a rapidly evolving process. As a result, anyone can generate images that are indistinguishable from real ones. This leads to a wide range of applications, including…

Diffusion has shown great success in improving accuracy of unsupervised image retrieval systems by utilizing high-order structures of image manifold. However, existing diffusion methods suffer from three major limitations: 1) they usually…

Graph convolutional networks (GCNs) are powerful deep neural networks for graph-structured data. However, GCN computes the representation of a node recursively from its neighbors, making the receptive field size grow exponentially with the…

Condense phase molecular systems organize in wide range of distinct molecular configurations, including amorphous melt and glass as well as crystals often exhibiting polymorphism, that originate from their intricate intra- and…

Learning a faithful directed acyclic graph (DAG) from samples of a joint distribution is a challenging combinatorial problem, owing to the intractable search space superexponential in the number of graph nodes. A recent breakthrough…

We introduce a novel generative smoothness regularization on manifolds (SToRM) model for the recovery of dynamic image data from highly undersampled measurements. The proposed generative framework represents the image time series as a…

We propose GrainGNN, a surrogate model for the evolution of polycrystalline grain structure under rapid solidification conditions in metal additive manufacturing. High fidelity simulations of solidification microstructures are typically…

We introduce U-shaped encoder-decoder graph neural networks (U-GNNs) for stochastic graph signal generation using denoising diffusion processes. The architecture learns node features at different resolutions with skip connections between…

High-fidelity fracture mechanics simulations of multiple microcracks interaction via physics-based models quickly become computationally expensive as the number of microcracks increases. This work develops a Graph Neural Network (GNN) based…

Natural physical, chemical, and biological dynamical systems are often complex, with heterogeneous components interacting in diverse ways. We show how simple graph neural networks can be designed to jointly learn the interaction rules and…

When engaging in end-to-end graph representation learning with Graph Neural Networks (GNNs), the intricate causal relationships and rules inherent in graph data pose a formidable challenge for the model in accurately capturing authentic…

Graph Neural Networks (GNNs) are deep-learning architectures designed for graph-type data, where understanding relationships among individual observations is crucial. However, achieving promising GNN performance, especially on unseen data,…

We present a novel Recurrent Graph Network (RGN) approach for predicting discrete marked event sequences by learning the underlying complex stochastic process. Using the framework of Point Processes, we interpret a marked discrete event…

Implicit graph neural networks have gained popularity in recent years as they capture long-range dependencies while improving predictive performance in static graphs. Despite the tussle between performance degradation due to the…

Graph Neural Networks (GNNs) have shown promising results in modeling graphs in various tasks. The training of GNNs, especially on specialized tasks such as bioinformatics, demands extensive expert annotations, which are expensive and…

Deep graph neural networks (GNNs) have achieved excellent results on various tasks on increasingly large graph datasets with millions of nodes and edges. However, memory complexity has become a major obstacle when training deep GNNs for…