相关论文: Boosting Heterogeneous Catalyst Discovery by Struc…

Graph-based representations for samples of computational mechanics-related datasets can prove instrumental when dealing with problems like irregular domains or molecular structures of materials, etc. To effectively analyze and process such…

Several distributed frameworks have been developed to scale Graph Neural Networks (GNNs) on billion-size graphs. On several benchmarks, we observe that the graph partitions generated by these frameworks have heterogeneous data distributions…

Prediction of taxi service demand and supply is essential for improving customer's experience and provider's profit. Recently, graph neural networks (GNNs) have been shown promising for this application. This approach models city regions as…

Deep learning has consistently defied state-of-the-art techniques in many fields over the last decade. However, we are just beginning to understand the capabilities of neural learning in symbolic domains. Deep learning architectures that…

Graph neural networks (GNNs) have been widely used in deep learning on graphs. They can learn effective node representations that achieve superior performances in graph analysis tasks such as node classification and node clustering.…

Graph neural networks (GNNs) have achieved strong performance across various real-world domains. Nevertheless, they suffer from oversquashing, where long-range information is distorted as it is compressed through limited message-passing…

Graph neural networks (GNNs) are designed to extract latent patterns from graph-structured data, making them particularly well suited for crystal representation learning. Here, we propose a GNN model tailored for estimating electronic…

The design of inorganic catalysts and the prediction of their catalytic efficiency are fundamental challenges in chemistry and materials science. Traditional catalyst evaluation methods primarily rely on machine learning techniques;…

Supervised machine learning algorithms, such as graph neural networks (GNN), have successfully predicted material properties. However, the superior performance of GNN usually relies on end-to-end learning on large material datasets, which…

Graph neural networks (GNNs) have gained significant interest for applications such as citation network analysis and drug discovery due to their ability to apply machine learning techniques on graph-structured data. GNNs typically employ a…

Signed graphs allow for encoding positive and negative relations between nodes and are used to model various online activities. Node representation learning for signed graphs is a well-studied task with important applications such as sign…

Balanced data is required for deep neural networks (DNNs) when learning to perform power system stability assessment. However, power system measurement data contains relatively few events from where power system dynamics can be learnt. To…

We investigate the enhancement of graph neural networks' (GNNs) representation power through their ability in substructure counting. Recent advances have seen the adoption of subgraph GNNs, which partition an input graph into numerous…

The present paradigm in design and modelling of lattice architected mechanical metamaterials is mostly limited to traditional numerical methods like finite element analysis. Recently, the use of machine learning and artificial intelligence…

Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive…

Extracting stimulus features from neuronal ensembles is of great interest to the development of neuroprosthetics that project sensory information directly to the brain via electrical stimulation. Machine learning strategies that optimize…

Graph Neural Networks (GNNs) often struggle with heterophilic data, where connected nodes may have dissimilar labels, as they typically assume homophily and rely on local message passing. To address this, we propose creating alternative…

One of the most appealing aspects of machine learning for material design is its high throughput exploration of chemical spaces, but to reach the ceiling of ML-aided exploration, more than current model architectures and processing…

Accurate and scalable surrogate models for AC power flow are essential for real-time grid monitoring, contingency analysis, and decision support in increasingly dynamic and inverter-dominated power systems. However, most existing surrogates…

Recently, neural network based approaches have achieved significant improvement for solving large, complex, graph-structured problems. However, their bottlenecks still need to be addressed, and the advantages of multi-scale information and…