相关论文: Improved Uncertainty Estimation of Graph Neural Ne…

Machine learning (ML) methods have gained increasing popularity in exploring and developing new materials. More specifically, graph neural network (GNN) has been applied in predicting material properties. In this work, we develop a novel…

Accurate short-term state forecasting is essential for efficient and stable operation of modern power systems, especially in the context of increasing variability introduced by renewable and distributed energy resources. As these systems…

Deep Graph Neural Networks (GNNs) show promising performance on a range of graph tasks, yet at present are costly to run and lack many of the optimisations applied to DNNs. We show, for the first time, how to systematically quantise GNNs…

Neural networks (NNs) are inherently multidimensional classifiers that learn complex, non-linear relationships among input observables. While their flexibility enables unprecedented performance in high-energy physics (HEP) analyses, it also…

Multitude of deep learning models have been proposed for node classification in graphs. However, they tend to perform poorly under labeled-data scarcity. Although Few-shot learning for graphs has been introduced to overcome this problem,…

Graph Neural Network (GNN) is an emerging technique for graph-based learning tasks such as node classification. In this work, we reveal the vulnerability of GNN to the imbalance of node labels. Traditional solutions for imbalanced…

(1) The enhanced capability of Graph Neural Networks (GNNs) in unsupervised community detection of clustered nodes is attributed to their capacity to encode both the connectivity and feature information spaces of graphs. The identification…

Machine learning (ML) based materials discovery has emerged as one of the most promising approaches for breakthroughs in materials science. While heuristic knowledge based descriptors have been combined with ML algorithms to achieve good…

Neural networks (NNs) can achieved high performance in various fields such as computer vision, and natural language processing. However, deploying NNs in resource-constrained safety-critical systems has challenges due to uncertainty in the…

Energy-based models for discrete domains, such as graphs, explicitly capture relative likelihoods, naturally enabling composable probabilistic inference tasks like conditional generation or enforcing constraints at test-time. However,…

Accurate routing network status estimation is a key component in Software Defined Networking. However, existing deep-learning-based methods for modeling network routing are not able to extrapolate towards unseen feature distributions. Nor…

This paper investigates the use of probabilistic neural networks (PNNs) to model aleatoric uncertainty, which refers to the inherent variability in the input-output relationships of a system, often characterized by unequal variance or…

This study presents novel predictive models using Graph Neural Networks (GNNs) for simulating thermal dynamics in Laser Powder Bed Fusion (L-PBF) processes. By developing and validating Single-Laser GNN (SL-GNN) and Multi-Laser GNN (ML-GNN)…

Thanks to graph neural networks (GNNs), semi-supervised node classification has shown the state-of-the-art performance in graph data. However, GNNs have not considered different types of uncertainties associated with class probabilities to…

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…

Learning to reason about relations and dynamics over multiple interacting objects is a challenging topic in machine learning. The challenges mainly stem from that the interacting systems are exponentially-compositional, symmetrical, and…

Graph Neural Networks (GNNs) are proficient in graph representation learning and achieve promising performance on versatile tasks such as node classification and link prediction. Usually, a comprehensive hyperparameter tuning is essential…

In many real-world problems, there is a limited set of training data, but an abundance of unlabeled data. We propose a new method, Generative Posterior Networks (GPNs), that uses unlabeled data to estimate epistemic uncertainty in…

Graph Neural Networks (GNNs) have emerged as potent tools for predicting outcomes in graph-structured data. Despite their efficacy, a significant drawback of GNNs lies in their limited ability to provide robust uncertainty estimates, posing…

Graph Neural Networks have emerged as an effective machine learning tool for multi-disciplinary tasks such as pharmaceutical molecule classification and chemical reaction prediction, because they can model non-euclidean relationships…