Related papers: Flexible Uncertainty Calibration for Machine-Learn…

Validation of prediction uncertainty (PU) is becoming an essential task for modern computational chemistry. Designed to quantify the reliability of predictions in meteorology, the calibration-sharpness (CS) framework is now widely used to…

Reliable uncertainty quantification is essential for deploying machine learning systems in high-stakes domains. Conformal prediction provides distribution-free coverage guarantees but often produces overly large prediction sets, limiting…

Accurate uncertainty quantification is critical for reliable predictive modeling. Existing methods typically address either aleatoric uncertainty due to measurement noise or epistemic uncertainty resulting from limited data, but not both in…

Uncertainty quantification (UQ) is crucial in computational fluid dynamics to assess the reliability and robustness of simulations, given the uncertainties in input parameters. OpenLB is an open-source lattice Boltzmann method library…

Uncertainty Quantification (UQ) is crucial for deploying reliable Deep Learning (DL) models in high-stakes applications. Recently, General Type-2 Fuzzy Logic Systems (GT2-FLSs) have been proven to be effective for UQ, offering Prediction…

In this paper, we present Robust Model Predictive Control (MPC) problems with adjustable uncertainty sets. In contrast to standard Robust MPC problems with known uncertainty sets, we treat the uncertainty sets in our problems as additional…

A central challenge in scientific machine learning (ML) is the correct representation of physical systems governed by multi-regime behaviours. In these scenarios, standard data analysis techniques often fail to capture the nature of the…

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…

Uncertainty quantification (UQ) is an important component of molecular property prediction, particularly for drug discovery applications where model predictions direct experimental design and where unanticipated imprecision wastes valuable…

For applications of machine learning in critical decisions, explainability is a primary concern, and often a regulatory requirement. Local linear methods for generating explanations, such as LIME and SHAP, have been criticized for being…

We introduce Observation-aware Conformal Uncertainty Local-Calibration (OCULAR), a conformal prediction-based algorithm that uses perception information to provide uncertainty quantification guarantees for unseen test-time environments.…

Ice sheet simulations suffer from vast parametric uncertainties, such as the basal sliding boundary condition or geothermal heat flux. Quantifying the resulting uncertainties in predictions is of utmost importance to support judicious…

We introduce a novel approach for calibrating uncertainty quantification (UQ) tailored for multi-modal large language models (LLMs). Existing state-of-the-art UQ methods rely on consistency among multiple responses generated by the LLM on…

Safe deployment of deep neural networks in high-stake real-world applications requires theoretically sound uncertainty quantification. Conformal prediction (CP) is a principled framework for uncertainty quantification of deep models in the…

Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…

Machine learning interatomic potentials (MLIPs) are used to estimate potential energy surfaces (PES) from ab initio calculations, providing near quantum-level accuracy with reduced computational costs. However, the high cost of assembling…

Uncertainty quantification (UQ) methods for Large Language Models (LLMs) encompass a variety of approaches, with two major types being particularly prominent: information-based, which focus on model confidence expressed as token…

In this work, we aim at augmenting the decisions output by quantum models with "error bars" that provide finite-sample coverage guarantees. Quantum models implement implicit probabilistic predictors that produce multiple random decisions…

Pre-trained language models (PLMs) have gained increasing popularity due to their compelling prediction performance in diverse natural language processing (NLP) tasks. When formulating a PLM-based prediction pipeline for NLP tasks, it is…

We develop a predictive inference procedure that combines conformal prediction (CP) with unconditional quantile regression (QR) -- a commonly used tool in econometrics that involves regressing the recentered influence function (RIF) of the…