Related papers: Uncertainty Estimation for Molecules: Desiderata a…

Unmanned Surface Vehicles (USVs) are pivotal in marine exploration, but their sensors' accuracy is compromised by the dynamic marine environment. Traditional calibration methods fall short in these conditions. This paper introduces a deep…

In this work, a novel approach for the construction and training of time series models is presented that deals with the problem of learning on large time series with non-equispaced observations, which at the same time may possess features…

Gaussian Process (GP) models are popular tools in uncertainty quantification (UQ) because they purport to furnish functional uncertainty estimates that can be used to represent model uncertainty. It is often difficult to state with…

Effective Uncertainty Quantification (UQ) represents a key aspect for reliable deployment of Large Language Models (LLMs) in automated decision-making and beyond. Yet, for LLM generation with multiple choice structure, the state-of-the-art…

Graph neural networks (GNNs) have excelled in various graph learning tasks, particularly node classification. However, their performance is often hampered by noisy measurements in real-world graphs, which can corrupt critical patterns in…

Designing new molecules with a set of predefined properties is a core problem in modern drug discovery and development. There is a growing need for de-novo design methods that would address this problem. We present MolecularRNN, the graph…

Graph Neural Networks (GNNs) have emerged as powerful tools for predicting outcomes in graph-structured data. However, a notable limitation of GNNs is their inability to provide robust uncertainty estimates, which undermines their…

A key factor for ensuring safety in Autonomous Vehicles (AVs) is to avoid any abnormal behaviors under undesirable and unpredicted circumstances. As AVs increasingly rely on Deep Neural Networks (DNNs) to perform safety-critical tasks,…

Deep Neural Networks (DNNs) are powerful tools for various computer vision tasks, yet they often struggle with reliable uncertainty quantification - a critical requirement for real-world applications. Bayesian Neural Networks (BNN) are…

To accurately study chemical reactions in the condensed phase or within enzymes, both a quantum-mechanical description and sufficient configurational sampling is required to reach converged estimates. Here, quantum mechanics/molecular…

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

Graph neural networks (GNNs) have emerged as a series of competent graph learning methods for diverse real-world scenarios, ranging from daily applications like recommendation systems and question answering to cutting-edge technologies such…

Graph Neural Networks (GNNs) achieve state-of-the-art performance in various graph-related tasks. However, the black-box nature often limits their interpretability and trustworthiness. Numerous explainability methods have been proposed to…

Using unitary (instead of general) matrices in artificial neural networks (ANNs) is a promising way to solve the gradient explosion/vanishing problem, as well as to enable ANNs to learn long-term correlations in the data. This approach…

In scientific applications, predictive modeling is often of limited use without accurate uncertainty quantification (UQ) to indicate when a model may be extrapolating or when more data needs to be collected. Bayesian Neural Networks (BNNs)…

Graph Neural Networks (GNNs) have improved unsupervised community detection of clustered nodes due to their ability to encode the dual dimensionality of the connectivity and feature information spaces of graphs. Identifying the latent…

Uncertain knowledge graph embedding (UnKGE) methods learn vector representations that capture both structural and uncertainty information to predict scores of unseen triples. However, existing methods produce only point estimates, without…

We propose two bounded comparison metrics that may be implemented to arbitrary dimensions in regression tasks. One quantifies the structure of uncertainty and the other quantifies the distribution of uncertainty. The structure metric…

The unprecedented availability of large-scale datasets in neuroscience has spurred the exploration of artificial deep neural networks (DNNs) both as empirical tools and as models of natural neural systems. Their appeal lies in their ability…

Uncertainty quantification (UQ) over graphs arises in a number of safety-critical applications in network science. The Gaussian process (GP), as a classical Bayesian framework for UQ, has been developed to handle graph-structured data by…