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Computational inverse problems for biomedical simulators suffer from limited data and relatively high parameter dimensionality. This often requires sensitivity analysis, where parameters of the model are ranked based on their influence on…

Tissues and Organs · Quantitative Biology 2025-06-06 Mitchel J. Colebank

Climate models project an uncertainty range of possible warming scenarios from 1.5 to 5 degree Celsius global temperature increase until 2100, according to the CMIP6 model ensemble. Climate risk management and infrastructure adaptation…

Machine Learning · Computer Science 2021-05-10 Björn Lütjens , Catherine H. Crawford , Mark Veillette , Dava Newman

Recent advancements in equivariant deep models have shown promise in accurately predicting atomic potentials and force fields in molecular dynamics simulations. Using spherical harmonics (SH) and tensor products (TP), these equivariant…

Machine Learning · Computer Science 2024-11-08 Zhao Xu , Haiyang Yu , Montgomery Bohde , Shuiwang Ji

Model predictive control is an advanced control approach for multivariable systems with constraints, which is reliant on an accurate dynamic model. Most real dynamic models are however affected by uncertainties, which can lead to…

Optimization and Control · Mathematics 2021-03-10 E. Bradford , L. Imsland

An integrated optimization method based on the constrained multi-objective evolutionary algorithm (MOEA) and non-intrusive polynomial chaos expansion (PCE) is proposed, which solves robust multi-objective optimization problems under…

Neural and Evolutionary Computing · Computer Science 2022-09-29 Yuji Takubo , Masahiro Kanazaki

The recently introduced basis adaptation method for Homogeneous (Wiener) Chaos expansions is explored in a new context where the rotation/projection matrices are computed by discovering the active subspace where the random input exhibits…

Computation · Statistics 2018-07-04 Panagiotis A. Tsilifis

We present a new approach for constructing a data-driven surrogate model and using it for Bayesian parameter estimation in partial differential equation (PDE) models. We first use parameter observations and Gaussian Process regression to…

Numerical Analysis · Mathematics 2020-07-15 Jing Li , Alexandre M Tartakovsky

Counterfactual explanations (CEs) offer interpretable insights into machine learning predictions by answering ``what if?" questions. However, in real-world settings where models are frequently updated, existing counterfactual explanations…

Machine Learning · Computer Science 2026-02-12 Jamie Duell , Xiuyi Fan

Robustness analysis is very important in biology and neuroscience, to unravel behavioural patterns of systems that are conserved despite large parametric uncertainties. To make studies of probabilistic robustness more efficient and scalable…

Quantitative Methods · Quantitative Biology 2026-01-08 Uros Sutulovic , Daniele Proverbio , Rami Katz , Giulia Giordano

The polynomial chaos (PC) expansion has been widely used as a surrogate model in the Bayesian inference to speed up the Markov chain Monte Carlo (MCMC) calculations. However, the use of a PC surrogate introduces the modeling error, that may…

Numerical Analysis · Mathematics 2019-02-20 Liang Yan , Tao Zhou

While significant progress has been made in specifying neural networks capable of representing uncertainty, deep networks still often suffer from overconfidence and misaligned predictive distributions. Existing approaches for measuring this…

Machine Learning · Computer Science 2025-10-24 Spencer Young , Riley Sinema , Cole Edgren , Andrew Hall , Nathan Dong , Porter Jenkins

As a fundamental mathmatical tool in many engineering disciplines, coupled differential equation groups are being widely used to model complex structures containing multiple physical quantities. Engineers constantly adjust structural…

Machine Learning · Computer Science 2023-06-26 Wenhao Ding , Qing He , Hanghang Tong , Qingjing Wang , Ping Wang

A dynamical system can be regarded as an information processing apparatus that encodes input streams from the external environment to its state and processes them through state transitions. The information processing capacity (IPC) is an…

Machine Learning · Computer Science 2021-05-31 Tomoyuki Kubota , Hirokazu Takahashi , Kohei Nakajima

Deep Ensembles (DE) are a prominent approach for achieving excellent performance on key metrics such as accuracy, calibration, uncertainty estimation, and out-of-distribution detection. However, hardware limitations of real-world systems…

We present a deep learning emulator for stochastic and chaotic spatio-temporal systems, explicitly conditioned on the parameter values of the underlying partial differential equations (PDEs). Our approach involves pre-training the model on…

Machine Learning · Computer Science 2025-09-12 Ira J. S. Shokar , Rich R. Kerswell , Peter H. Haynes

The work presented here investigates the application of polynomial chaos expansion toward input shaper design in order to maintain robustness in dynamical systems subject to uncertainty. Furthermore, this work intends to specifically…

Systems and Control · Electrical Eng. & Systems 2026-02-05 Johannes Güttler , Karan Baker , Premjit Saha , James Warner , Adrian Stein

Machine learning for scientific applications faces the challenge of limited data. We propose a framework that leverages a priori known physics to reduce overfitting when training on relatively small datasets. A deep neural network is…

Machine Learning · Computer Science 2019-11-22 Jonathan B. Freund , Jonathan F. MacArt , Justin Sirignano

Stochastic spectral methods are efficient techniques for uncertainty quantification. Recently they have shown excellent performance in the statistical analysis of integrated circuits. In stochastic spectral methods, one needs to determine a…

Computational Engineering, Finance, and Science · Computer Science 2016-11-18 Zheng Zhang , Tarek A. El-Moselhy , Ibrahim , M. Elfadel , Luca Daniel

Neural Posterior Estimation (NPE) enables rapid parameter inference for complex simulators with intractable likelihoods. NPE trains an inference network to estimate a probability density over parameters given data, typically assumed to be…

Machine Learning · Computer Science 2026-05-14 Jan Boelts , Cornelius Schröder , Jonas Beck , Jakob H. Macke , Michael Deistler , Daniel Gedon

Fractional statistical moments are utilized for various tasks of uncertainty quantification, including the estimation of probability distributions. However, an estimation of fractional statistical moments of costly mathematical models by…

Methodology · Statistics 2024-03-05 Lukáš Novák , Marcos Valdebenito , Matthias Faes