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Uncertainty quantification (UQ) in scientific machine learning (SciML) becomes increasingly critical as neural networks (NNs) are being widely adopted in addressing complex problems across various scientific disciplines. Representative…

Machine learning interatomic potentials (MLIPs) enable accurate atomistic modelling, but reliable uncertainty quantification (UQ) remains elusive. In this study, we investigate two UQ strategies, ensemble learning and D-optimality, within…

We present a new type of probabilistic model which we call DISsimilarity COefficient Networks (DISCO Nets). DISCO Nets allow us to efficiently sample from a posterior distribution parametrised by a neural network. During training, DISCO…

While graph neural networks (GNNs) are widely used for node and graph representation learning tasks, the reliability of GNN uncertainty estimates under distribution shifts remains relatively under-explored. Indeed, while post-hoc…

The introduction of the Segment Anything Model (SAM) has paved the way for numerous semantic segmentation applications. For several tasks, quantifying the uncertainty of SAM is of particular interest. However, the ambiguous nature of the…

We introduce a physics-informed Bayesian Neural Network (BNN) with flow approximated posteriors using multiplicative normalizing flows (MNF) for detailed uncertainty quantification (UQ) at the physics event-level. Our method is capable of…

Quantizing deep convolutional neural networks for image super-resolution substantially reduces their computational costs. However, existing works either suffer from a severe performance drop in ultra-low precision of 4 or lower bit-widths,…

Uncertainty Quantification (UQ) is essential in probabilistic machine learning models, particularly for assessing the reliability of predictions. In this paper, we present a systematic framework for estimating both epistemic and aleatoric…

State-of-the-art computer codes for simulating real physical systems are often characterized by a vast number of input parameters. Performing uncertainty quantification (UQ) tasks with Monte Carlo (MC) methods is almost always infeasible…

Deep neural networks (NNs) are powerful black box predictors that have recently achieved impressive performance on a wide spectrum of tasks. Quantifying predictive uncertainty in NNs is a challenging and yet unsolved problem. Bayesian NNs,…

Uncertainty quantification (UQ) is important to machine learning (ML) force fields to assess the level of confidence during prediction, as ML models are not inherently physical and can therefore yield catastrophically incorrect predictions.…

The burgeoning field of algorithms with predictions studies the problem of using possibly imperfect machine learning predictions to improve online algorithm performance. While nearly all existing algorithms in this framework make no…

Machine learning methods are increasingly widely used in high-risk settings such as healthcare, transportation, and finance. In these settings, it is important that a model produces calibrated uncertainty to reflect its own confidence and…

A wide range of sustainability and grid-integration strategies depend on workload shifting, which aligns the timing of energy consumption with external signals such as grid curtailment events, carbon intensity, or time-of-use electricity…

Uncertainty quantification (UQ) is crucial for deploying machine learning models in high-stakes applications, where overconfident predictions can lead to serious consequences. An effective UQ method must balance computational efficiency…

Deep learning-based object pose estimators are often unreliable and overconfident especially when the input image is outside the training domain, for instance, with sim2real transfer. Efficient and robust uncertainty quantification (UQ) in…

A model's ability to express its own predictive uncertainty is an essential attribute for maintaining clinical user confidence as computational biomarkers are deployed into real-world medical settings. In the domain of cancer digital…

It is critical that machine learning (ML) model predictions be trustworthy for high-throughput catalyst discovery approaches. Uncertainty quantification (UQ) methods allow estimation of the trustworthiness of an ML model, but these methods…

The neural network (NN)-based direct uncertainty quantification (UQ) methods have achieved the state of the art performance since the first inauguration, known as the lower-upper-bound estimation (LUBE) method. However, currently-available…

Graph Neural Networks (GNNs) have emerged as a prominent class of data-driven methods for molecular property prediction. However, a key limitation of typical GNN models is their inability to quantify uncertainties in the predictions. This…