相关论文: Uncertainty Estimation for Molecules: Desiderata a…

Current graph neural networks (GNNs) that tackle node classification on graphs tend to only focus on nodewise scores and are solely evaluated by nodewise metrics. This limits uncertainty estimation on graphs since nodewise marginals do not…

The increasingly wide use of deep machine learning techniques in computational mechanics has significantly accelerated simulations of problems that were considered unapproachable just a few years ago. However, in critical applications such…

Graph Neural Networks have achieved impressive results across diverse network modeling tasks, but accurately estimating uncertainty on graphs remains difficult, especially under distributional shifts. Unlike traditional uncertainty…

Recent research on graph neural networks (GNNs) has explored mechanisms for capturing local uncertainty and exploiting graph hierarchies to mitigate data sparsity and leverage structural properties. However, the synergistic integration of…

Uncertainty quantification is essential for deploying reliable Graph Neural Networks (GNNs), where existing approaches primarily rely on Bayesian inference or ensembles. In this paper, we introduce the first credal graph neural networks…

We present MatUQ, a benchmark framework for evaluating graph neural networks (GNNs) on out-of-distribution (OOD) materials property prediction with uncertainty quantification (UQ). MatUQ comprises 1,375 OOD prediction tasks constructed from…

Characterizing uncertainty is a common issue in nuclear measurement and has important implications for reliable physical discovery. Traditional methods are either insufficient to cope with the heterogeneous nature of uncertainty or…

Deep learning has been successfully applied to the segmentation of 3D Computed Tomography (CT) scans. Establishing the credibility of these segmentations requires uncertainty quantification (UQ) to identify untrustworthy predictions. Recent…

Data-driven methods based on machine learning have the potential to accelerate computational analysis of atomic structures. In this context, reliable uncertainty estimates are important for assessing confidence in predictions and enabling…

Incorporating inductive biases into ML models is an active area of ML research, especially when ML models are applied to data about the physical world. Equivariant Graph Neural Networks (GNNs) have recently become a popular method for…

A fundamental limitation of traditional Neural Networks (NN) in predictive modelling is their inability to quantify uncertainty in their outputs. In critical applications like positioning systems, understanding the reliability of…

Graph neural networks (GNNs) have emerged as powerful tools to accurately predict materials and molecular properties in computational discovery pipelines. In this article, we exploit the invertible nature of these neural networks to…

The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

Graph neural networks (GNNs) excel in graph representation learning by integrating graph structure and node features. Existing GNNs, unfortunately, fail to account for the uncertainty of class probabilities that vary with the depth of the…

Reliable uncertainty quantification (UQ) is essential in medical AI. Evidential Deep Learning (EDL) offers a computationally efficient way to quantify model uncertainty alongside predictions, unlike traditional methods such as Monte Carlo…

Out-of-distribution (OOD) detection is critical for preventing deep learning models from making incorrect predictions to ensure the safety of artificial intelligence systems. Especially in safety-critical applications such as medical…

If Uncertainty Quantification (UQ) is crucial to achieve trustworthy Machine Learning (ML), most UQ methods suffer from disparate and inconsistent evaluation protocols. We claim this inconsistency results from the unclear requirements the…

Deep neural networks (DNNs) have achieved tremendous success in computer vision, natural language processing, and scientific and engineering domains. However, DNNs can make unexpected, incorrect, yet overconfident predictions, leading to…

While neural networks have demonstrated impressive performance across various tasks, accurately quantifying uncertainty in their predictions is essential to ensure their trustworthiness and enable widespread adoption in critical systems.…

Graph Neural Networks (GNN) provide a powerful framework that elegantly integrates Graph theory with Machine learning for modeling and analysis of networked data. We consider the problem of quantifying the uncertainty in predictions of GNN…