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Repulsive Ensembles for Bayesian Inference in Physics-informed Neural Networks
Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Division of Systems and Control. Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Artificial Intelligence.ORCID iD: 0000-0002-9935-3716
Aalto University.
Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Division of Systems and Control. Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Artificial Intelligence. Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Automatic control.ORCID iD: 0000-0002-4634-7240
(English)Manuscript (preprint) (Other academic)
Abstract [en]

Physics-informed neural networks (PINNs) have proven an effective tool for solving differential equations, in particular when considering non-standard or ill-posed settings. When inferring solutions and parameters of the differential equation from data, uncertainty estimates are preferable to point estimates, as they give an idea about the accuracy of the solution. In this work, we consider the inverse problem and employ repulsive ensembles of PINNs (RE-PINN) for obtaining such estimates. The repulsion is implemented by adding a particular repulsive term to the loss function, which has the property that the ensemble predictions correspond to the true Bayesian posterior in the limit of infinite ensemble members. Where possible, we compare the ensemble predictions to Monte Carlo baselines. Whereas the standard ensemble tends to collapse to maximum-a-posteriori solutions, the repulsive ensemble produces significantly more accurate uncertainty estimates and exhibits higher sample diversity.

National Category
Computer Sciences
Research subject
Machine learning
Identifiers
URN: urn:nbn:se:uu:diva-567489OAI: oai:DiVA.org:uu-567489DiVA, id: diva2:1998846
Available from: 2025-09-17 Created: 2025-09-17 Last updated: 2025-09-19Bibliographically approved
In thesis
1. Physics-Informed Machine Learning for Regression and Generative Modeling
Open this publication in new window or tab >>Physics-Informed Machine Learning for Regression and Generative Modeling
2025 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Conventionally, the models used in science and technology were obtained through the careful study of nature. Scientists proposed models based on their observations, and the models were understood in detail. In the new paradigm of machine learning (ML), on the other hand, models are instead trained on large amounts of data. They are typically of a black-box nature and come without guarantees on their accuracy and range of validity. 

It is natural to ask if both approaches can be combined beneficially. Incorporating domain knowledge from the sciences may make ML models more accurate and robust. Conversely, models and techniques from ML may constitute useful tools for improving scientific models. These questions are the subject of this dissertation, which therefore belongs to the broad area of physics-informed machine learning.        

The first main contribution of the thesis concerns various problems encountered in regression tasks. Physics-informed neural networks (PINNs) are extended to suit situations with noisy or incomplete data. Firstly, a method to learn the noise distribution in the case of homogeneous measurement noise is developed. Secondly, repulsive ensembles are employed to enable Bayesian uncertainty quantification in PINNs. Furthermore, multitask Gaussian processes (GPs) are considered, and a method to incorporate nonlinear sum constraints is presented.        

The second group of contributions deals with the use of generative models in physical applications. A modification of generative adversarial networks (GANs) is developed, where the distribution of certain high-level statistics chosen from domain knowledge is matched between true and generated data. A modularized architecture tailored to the generation of in-ice radio signals is devised for use as a component in an optimization pipeline. This architecture enables the generation of physically consistent samples as well as the differentiability of the samples in an efficient manner.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2025. p. 82
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 2591
Keywords
machine learning, deep learning, prior knowledge, regression, generative modelling, physics-informed neural networks, Gaussian processes, surrogate models
National Category
Computer Sciences
Research subject
Machine learning
Identifiers
urn:nbn:se:uu:diva-567542 (URN)978-91-513-2596-5 (ISBN)
Public defence
2025-11-07, 101195, Heinz-Otto Kreiss, Regementsvägen 10, Ångströmlaboratoriet, Uppsala, 09:15 (English)
Opponent
Supervisors
Available from: 2025-10-16 Created: 2025-09-19 Last updated: 2025-10-28

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Other links

https://arxiv.org/abs/2505.17308

Authority records

Pilar, PhilippWahlström, Niklas

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CiteExportLink to record
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