Related papers: Equivariant Evidential Deep Learning for Interatom…
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…
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…
Uncertainty quantification (UQ) methods play an important role in reducing errors in weather forecasting. Conventional approaches in UQ for weather forecasting rely on generating an ensemble of forecasts from physics-based simulations to…
Reliable uncertainty estimation has become a crucial requirement for the industrial deployment of deep learning algorithms, particularly in high-risk applications such as autonomous driving and medical diagnosis. However, mainstream…
This paper questions the effectiveness of a modern predictive uncertainty quantification approach, called \emph{evidential deep learning} (EDL), in which a single neural network model is trained to learn a meta distribution over the…
Current methods commonly used for uncertainty quantification (UQ) in deep learning (DL) models utilize Bayesian methods which are computationally expensive and time-consuming. In this paper, we provide a detailed study of UQ based on…
Fine-tuned large language models (LLMs) often exhibit overconfidence, particularly when trained on small datasets, resulting in poor calibration and inaccurate uncertainty estimates. Evidential Deep Learning (EDL), an uncertainty-aware…
Machine Learning Interatomic Potentials (MLIPs) achieve near ab initio accuracy at a fraction of the cost of quantum-mechanical simulations, yet they remain prone to silent failures on out-of-distribution configurations, making principled…
Evidential Deep Learning (EDL) has emerged as an efficient, sampling-free strategy for uncertainty estimation. A series of EDL variants have been proposed to address specific limitations of the original framework, achieving notable success.…
Evidential Deep Learning (EDL) is an emerging method for uncertainty estimation that provides reliable predictive uncertainty in a single forward pass, attracting significant attention. Grounded in subjective logic, EDL derives Dirichlet…
Reliability of deep learning models is critical for deployment in high-stakes applications, where out-of-distribution or adversarial inputs may lead to detrimental outcomes. Evidential Deep Learning, an efficient paradigm for uncertainty…
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 (ML) interatomic potentials (IPs) trained on first-principles datasets are becoming increasingly popular since they promise to treat larger system sizes and longer time scales, compared to the {\em ab initio} techniques…
In recent years, operator learning, particularly the DeepONet, has received much attention for efficiently learning complex mappings between input and output functions across diverse fields. However, in practical scenarios with limited and…
Reliable uncertainty quantification (UQ) is essential for developing machine-learned interatomic potentials (MLIPs) in predictive atomistic simulations. Conformal prediction (CP) is a statistical framework that constructs prediction…
Autonomous and semi-autonomous systems are using deep learning models to improve decision-making. However, deep classifiers can be overly confident in their incorrect predictions, a major issue especially in safety-critical domains. The…
This work reveals an evidential signal that emerges from the uncertainty value in Evidential Deep Learning (EDL). EDL is one example of a class of uncertainty-aware deep learning approaches designed to provide confidence (or epistemic…
Neural networks (NNs) often assign high confidence to their predictions, even for points far out-of-distribution, making uncertainty quantification (UQ) a challenge. When they are employed to model interatomic potentials in materials…
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…
Uncertainty Quantification (UQ) presents a pivotal challenge in the field of Artificial Intelligence (AI), profoundly impacting decision-making, risk assessment and model reliability. In this paper, we introduce Credal and Interval Deep…