Related papers: Heterogeneous Ensemble Enables a Universal Uncerta…

Accurate prediction of surface energies and stabilities is essential for materials design, yet first-principles calculations remain computationally expensive and most existing interatomic potentials are trained only on bulk systems. Here,…

Standard deep learning methods, such as Ensemble Models, Bayesian Neural Networks and Quantile Regression Models provide estimates to prediction uncertainties for data-driven deep learning models. However, they can be limited in their…

In regression tasks, aleatoric uncertainty is commonly addressed by considering a parametric distribution of the output variable, which is based on strong assumptions such as symmetry, unimodality or by supposing a restricted shape. These…

Existing similarity-based weakly supervised learning approaches often rely on precise similarity annotations between data pairs, which may inadvertently expose sensitive label information and raise privacy risks. To mitigate this issue, we…

Uncertainty quantification (UQ) is crucial in safety-critical applications such as medical image segmentation. Total uncertainty is typically decomposed into data-related aleatoric uncertainty (AU) and model-related epistemic uncertainty…

Atomistic simulations often rely on interatomic potentials to access greater time- and length- scales than those accessible to first principles methods such as density functional theory (DFT). However, since a parameterised potential…

Traditional multimodal methods often assume static modality quality, which limits their adaptability in dynamic real-world scenarios. Thus, dynamical multimodal methods are proposed to assess modality quality and adjust their contribution…

Uranium mononitride (UN) is a promising accident-tolerant fuel because of its high fissile density and high thermal conductivity. In this study, we developed the first machine learning interatomic potentials for reliable atomic-scale…

Efficiently creating a concise but comprehensive data set for training machine-learned interatomic potentials (MLIPs) is an under-explored problem. Active learning, which uses biased or unbiased molecular dynamics (MD) to generate candidate…

Machine learning interatomic potentials (MLIPs) have been widely used to facilitate large-scale molecular simulations with accuracy comparable to ab initio methods. In practice, MLIP-based molecular simulations often encounter the issue of…

Rapid development of universal machine learning potentials (uMLPs) and expansion of training data sets are reshaping the state of the art in atomistic simulation, highlighting the need for concurrent systematic benchmarking of their…

Machine learning interatomic potentials (MLIPs) enable atomistic simulations with near ab initio accuracy at significantly reduced computational cost, but their broader adoption is often limited by fragmented tooling, limited scalability,…

We assess the accuracy of six universal machine-learned interatomic potentials (MLIPs) for predicting the temperature and pressure response of materials by molecular dynamics simulations. Accuracy is evaluated across 13 diverse materials…

Deployed language models must decide not only what to answer but also when not to answer. We present UniCR, a unified framework that turns heterogeneous uncertainty evidence including sequence likelihoods, self-consistency dispersion,…

The rapid development of universal machine learning potentials (uMLPs) has enabled efficient, accurate predictions of diverse material properties across broad chemical spaces. While their capability for modeling phonon properties is…

We introduce a method for the estimation of uncertainties in density-functional-theory (DFT) calculations for atomistic systems. The method is based on the construction of an uncertainty-aware functional distribution (UAFD) in a space…

Emergence of artificial intelligence techniques in biomedical applications urges the researchers to pay more attention on the uncertainty quantification (UQ) in machine-assisted medical decision making. For classification tasks, prior…

Uncertainty quantification (UQ) is critical for assessing the reliability of machine learning interatomic potentials (MLIPs) in molecular dynamics (MD) simulations, identifying extrapolation regimes and enabling uncertainty-aware workflows…

In this paper, we study the problem of unifying knowledge from a set of classifiers with different architectures and target classes into a single classifier, given only a generic set of unlabelled data. We call this problem Unifying…

Accelerating alkali-ion battery discovery requires accurate modeling of atomic-scale kinetics, yet the reliability of universal machine learning interatomic potentials (uMLIPs) in capturing these high-energy landscapes remains uncertain.…