Related papers: Uncertainty Estimation for Molecules: Desiderata a…
Quantifying uncertainty in a model's predictions is important as it enables the safety of an AI system to be increased by acting on the model's output in an informed manner. This is crucial for applications where the cost of an error is…
Graph Neural Networks (GNNs) are deep learning models that take graph data as inputs, and they are applied to various tasks such as traffic prediction and molecular property prediction. However, owing to the complexity of the GNNs, it has…
Graph Neural Networks (GNNs) have become a standard approach for learning from graph-structured data. However, their reliance on parametric classifiers (most often linear softmax layers) limits interpretability and sometimes hinders…
Graph neural networks (GNN) are very popular methods in machine learning and have been applied very successfully to the prediction of the properties of molecules and materials. First-order GNNs are well known to be incomplete, i.e., there…
Few-shot knowledge graph completion (FKGC) aims to query the unseen facts of a relation given its few-shot reference entity pairs. The side effect of noises due to the uncertainty of entities and triples may limit the few-shot learning, but…
Graph Neural Networks (GNNs) are important across different domains, such as social network analysis and recommendation systems, due to their ability to model complex relational data. This paper introduces subgraph queries as a new task for…
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…
Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…
Geometric deep learning enables the encoding of physical symmetries in modeling 3D objects. Despite rapid progress in encoding 3D symmetries into Graph Neural Networks (GNNs), a comprehensive evaluation of the expressiveness of these…
Development of an accurate, flexible, and numerically efficient uncertainty quantification (UQ) method is one of fundamental challenges in machine learning. Previously, a UQ method called DISCO Nets has been proposed (Bouchacourt et al.,…
Network modeling is a fundamental tool in network research, design, and operation. Arguably the most popular method for modeling is Queuing Theory (QT). Its main limitation is that it imposes strong assumptions on the packet arrival…
Deep learning has been shown to be highly effective for automatic modulation classification (AMC), which is a pivotal technology for next-generation cognitive communications. Yet, existing deep learning methods for AMC often lack robust…
Uncertainty estimation bears the potential to make deep learning (DL) systems more reliable. Standard techniques for uncertainty estimation, however, come along with specific combinations of strengths and weaknesses, e.g., with respect to…
Deep neural networks are increasingly being used for the analysis of medical images. However, most works neglect the uncertainty in the model's prediction. We propose an uncertainty-aware deep kernel learning model which permits the…
With massive amounts of atomic simulation data available, there is a huge opportunity to develop fast and accurate machine learning models to approximate expensive physics-based calculations. The key quantity to estimate is atomic forces,…
It has been observed that message-passing graph neural networks (GNN) sometimes struggle to maintain a healthy balance between the efficient/scalable modeling of long-range dependencies across nodes while avoiding unintended consequences…
Sequential labeling is a task predicting labels for each token in a sequence, such as Named Entity Recognition (NER). NER tasks aim to extract entities and predict their labels given a text, which is important in information extraction.…
Traditional deep neural networks (NNs) have significantly contributed to the state-of-the-art performance in the task of classification under various application domains. However, NNs have not considered inherent uncertainty in data…
With the increased use of data-driven approaches and machine learning-based methods in material science, the importance of reliable uncertainty quantification (UQ) of the predicted variables for informed decision-making cannot be…
Deep generative models are increasingly used for molecular discovery, with most recent approaches relying on equivariant graph neural networks (GNNs) under the assumption that explicit equivariance is essential for generating high-quality…