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Prevailing machine-learned interatomic potential (MLIP) uncertainty-quantification methods rely on ensembles of independently trained backbones. These methods scale unfavorably with foundation-scale MLIPs, and their member-disagreement…

Machine Learning · Computer Science 2026-05-04 Shams Mehdi , Ilkwon Cho , Olexandr Isayev

Large language models (LLMs) demonstrate advanced reasoning abilities, enabling robots to understand natural language instructions and generate high-level plans with appropriate grounding. However, LLM hallucinations present a significant…

Robotics · Computer Science 2025-10-10 Shiyuan Yin , Chenjia Bai , Zihao Zhang , Junwei Jin , Xinxin Zhang , Chi Zhang , Xuelong Li

In this paper, we consider a Bayesian inverse problem modeled by elliptic partial differential equations (PDEs). Specifically, we propose a data-driven and model-based approach to accelerate the Hamiltonian Monte Carlo (HMC) method in…

Numerical Analysis · Mathematics 2021-04-28 Sijing Li , Cheng Zhang , Zhiwen Zhang , Hongkai Zhao

Handling incomplete and heterogeneous data remains a central challenge in real-world machine learning, where missing values may follow complex mechanisms (MCAR, MAR, MNAR) and features can be of mixed types (numerical and categorical).…

Machine Learning · Computer Science 2025-07-30 Youran Zhou , Mohamed Reda Bouadjenek , Jonathan Wells , Sunil Aryal

This work proposes a solution for the problem of training physics-informed networks under partial integro-differential equations. These equations require an infinite or a large number of neural evaluations to construct a single residual for…

Machine Learning · Computer Science 2024-06-12 Ehsan Saleh , Saba Ghaffari , Timothy Bretl , Luke Olson , Matthew West

This paper develops meshless methods for probabilistically describing discretisation error in the numerical solution of partial differential equations. This construction enables the solution of Bayesian inverse problems while accounting for…

Methodology · Statistics 2017-12-20 Jon Cockayne , Chris Oates , Tim Sullivan , Mark Girolami

We present a method for computing A-optimal sensor placements for infinite-dimensional Bayesian linear inverse problems governed by PDEs with irreducible model uncertainties. Here, irreducible uncertainties refers to uncertainties in the…

Optimization and Control · Mathematics 2020-08-26 Karina Koval , Alen Alexanderian , Georg Stadler

Learning invariant representations is a critical first step in a number of machine learning tasks. A common approach corresponds to the so-called information bottleneck principle in which an application dependent function of mutual…

Machine Learning · Computer Science 2021-02-17 Aditya Kumar Akash , Vishnu Suresh Lokhande , Sathya N. Ravi , Vikas Singh

Sequential Monte Carlo methods, also known as particle methods, are a popular set of techniques for approximating high-dimensional probability distributions and their normalizing constants. These methods have found numerous applications in…

Computation · Statistics 2021-06-23 Jeremy Heng , Adrian N. Bishop , George Deligiannidis , Arnaud Doucet

A statistical learning approach for parametric PDEs related to Uncertainty Quantification is derived. The method is based on the minimization of an empirical risk on a selected model class and it is shown to be applicable to a broad range…

Numerical Analysis · Mathematics 2020-01-07 Martin Eigel , Reinhold Schneider , Philipp Trunschke , Sebastian Wolf

Aleatoric uncertainty is an intrinsic property of ill-posed inverse and imaging problems. Its quantification is vital for assessing the reliability of relevant point estimates. In this paper, we propose an efficient framework for…

Image and Video Processing · Electrical Eng. & Systems 2020-01-16 Chen Zhang , Bangti Jin

Many Bayesian inference problems require exploring the posterior distribution of high-dimensional parameters that represent the discretization of an underlying function. This work introduces a family of Markov chain Monte Carlo (MCMC)…

Computation · Statistics 2016-05-03 Tiangang Cui , Kody J. H. Law , Youssef M. Marzouk

Inverse reinforcement learning (IRL) aims to recover the reward function and the associated optimal policy that best fits observed sequences of states and actions implemented by an expert. Many algorithms for IRL have an inherently nested…

Machine Learning · Computer Science 2022-11-02 Siliang Zeng , Chenliang Li , Alfredo Garcia , Mingyi Hong

Classical penalized likelihood regression problems deal with the case that the independent variables data are known exactly. In practice, however, it is common to observe data with incomplete covariate information. We are concerned with a…

Methodology · Statistics 2010-08-04 Xiwen Ma , Bin Dai , Ronald Klein , Barbara E. K. Klein , Kristine E. Lee , Grace Wahba

Credal sets, i.e., closed convex sets of probability measures, provide a natural framework to represent aleatoric and epistemic uncertainty in machine learning. Yet how to quantify these two types of uncertainty for a given credal set,…

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

Physics-informed extreme learning machines (PIELMs) typically impose boundary and initial conditions through penalty terms, yielding only approximate satisfaction that is sensitive to user-specified weights and can propagate errors into the…

Numerical Analysis · Mathematics 2026-01-21 Rishi Mishra , Smriti , Balaji Srinivasan , Sundararajan Natarajan , Ganapathy Krishnamurthi

Despite a variety of available techniques the issue of the proper regularization parameter choice for inverse problems still remains one of the biggest challenges. The main difficulty lies in constructing a rule, allowing to compute the…

Numerical Analysis · Mathematics 2017-10-13 Ernesto De Vito , Massimo Fornasier , Valeriya Naumova

In an ever-increasing interest for Machine Learning (ML) and a favorable data development context, we here propose an original methodology for data-based prediction of two-dimensional physical fields. Polynomial Chaos Expansion (PCE),…

Computational Physics · Physics 2021-02-03 Rem-Sophia Mouradi , Cédric Goeury , Olivier Thual , Fabrice Zaoui , Pablo Tassi

We present a new data-driven reduced-order modeling approach to efficiently solve parametrized partial differential equations (PDEs) for many-query problems. This work is inspired by the concept of implicit neural representation (INR),…

Numerical Analysis · Mathematics 2023-11-30 Tianshu Wen , Kookjin Lee , Youngsoo Choi
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