Uncertainty Calibration in Molecular Machine Learning: Comparing Evidential and Ensemble Approaches
Raw uncertainty estimates from deep evidential regression and deep ensembles are systematically miscalibrated. Post hoc calibration aligns predicted uncertainty with true errors, improving reliability and enabling efficient active learning and reducing computational cost while preserving predictive accuracy.
Bidhan Chandra Garain +3 more
wiley +1 more source
Quantum denoising autoencoder improves retinal fundus image quality for early diabetic retinopathy screening. [PDF]
Chilukuri R +3 more
europepmc +1 more source
An observation‐driven state‐space model for claims size modelling
Abstract State‐space models are popular in econometrics. Recently, these models have gained some popularity in the actuarial literature. The best known state‐space models are of the Kalman‐filter type. These are called parameter‐driven because the observations do not impact the state‐space dynamics.
Jae Youn Ahn +2 more
wiley +1 more source
Discovering neural elastoplasticity from kinematic observations. [PDF]
Gavris GB, Sun W.
europepmc +1 more source
Abstract We establish the consistency and the asymptotic distribution of the least squares estimators of the coefficients of a subset vector autoregressive process with exogenous variables (VARX). Using a martingale central limit theorem, we derive the asymptotic normal distribution of the estimators. Diagnostic checking is discussed using kernel‐based
Pierre Duchesne +2 more
wiley +1 more source
PhaseGen: exact solutions for time-inhomogeneous multivariate coalescent distributions under diverse demographies. [PDF]
Sendrowski J, Hobolth A.
europepmc +1 more source
Partial identification with categorical data and nonignorable missing outcomes
Abstract Nonignorable missing outcomes are common in real‐world datasets and often require strong parametric assumptions to achieve identification. These assumptions can be implausible or untestable, and so we may wish to forgo them in favour of partially identified models that narrow the set of a priori possible values to an identification region.
Daniel Daly‐Grafstein, Paul Gustafson
wiley +1 more source
QuPepFold: A python package for hybrid quantum-classical protein folding simulations with CVaR-optimized VQE. [PDF]
Uttarkar A +3 more
europepmc +1 more source
Bayesian inverse ensemble forecasting for COVID‐19
Abstract Variations in strains of COVID‐19 have a significant impact on the rate of surges and on the accuracy of forecasts of the epidemic dynamics. The primary goal for this article is to quantify the effects of varying strains of COVID‐19 on ensemble forecasts of individual “surges.” By modelling the disease dynamics with an SIR model, we solve the ...
Kimberly Kroetch, Don Estep
wiley +1 more source
Variational quantum generative modeling by sampling expectation values of tunable observables. [PDF]
Shen K +5 more
europepmc +1 more source

