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Physics-Informed Machine Learning for Regression and Generative Modeling
Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Division of Systems and Control.ORCID iD: 0000-0002-9935-3716
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 [en]
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: urn:nbn:se:uu:diva-567542ISBN: 978-91-513-2596-5 (print)OAI: oai:DiVA.org:uu-567542DiVA, id: diva2:1999190
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
List of papers
1. Physics-informed neural networks with unknown measurement noise
Open this publication in new window or tab >>Physics-informed neural networks with unknown measurement noise
2024 (English)In: Proceedings of Machine Learning Research, 2024, Vol. 242, p. 235-247Conference paper, Published paper (Refereed)
Abstract [en]

Physics-informed neural networks (PINNs) constitute a flexible approach to both finding solutions and identifying parameters of partial differential equations. Most works on the topic assume noiseless data, or data contaminated with weak Gaussian noise. We show that the standard PINN framework breaks down in case of non-Gaussian noise. We give a way of resolving this fundamental issue and we propose to jointly train an energy-based model (EBM) to learn the correct noise distribution. We illustrate the improved performance of our approach using multiple examples.

National Category
Computer Sciences
Research subject
Machine learning
Identifiers
urn:nbn:se:uu:diva-510377 (URN)001347137500019 ()
Conference
6th Annual Learning for Dynamics & Control Conference, July 15-17 2024, Oxford, England
Funder
Swedish Research Council, 2021-04321Kjell and Marta Beijer FoundationVinnova, 2021-04321
Available from: 2023-08-29 Created: 2023-08-29 Last updated: 2025-09-19Bibliographically approved
2. Repulsive Ensembles for Bayesian Inference in Physics-informed Neural Networks
Open this publication in new window or tab >>Repulsive Ensembles for Bayesian Inference in Physics-informed Neural Networks
(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:nbn:se:uu:diva-567489 (URN)
Available from: 2025-09-17 Created: 2025-09-17 Last updated: 2025-09-19Bibliographically approved
3. Incorporating Sum Constraints into Multitask Gaussian Processes
Open this publication in new window or tab >>Incorporating Sum Constraints into Multitask Gaussian Processes
2022 (English)In: Transactions on Machine Learning ResearchArticle in journal (Refereed) Epub ahead of print
Abstract [en]

Machine learning models can be improved by adapting them to respect existing background knowledge. In this paper we consider multitask Gaussian processes, with background knowledge in the form of constraints that require a specific sum of the outputs to be constant. This is achieved by conditioning the prior distribution on the constraint fulfillment. The approach allows for both linear and nonlinear constraints. We demonstrate that the constraints are fulfilled with high precision and that the construction can improve the overall prediction accuracy as compared to the standard Gaussian process.

National Category
Signal Processing
Research subject
Electrical Engineering with specialization in Signal Processing
Identifiers
urn:nbn:se:uu:diva-491388 (URN)
Available from: 2022-12-20 Created: 2022-12-20 Last updated: 2025-09-19Bibliographically approved
4. Probabilistic Matching of Real and Generated Data Statistics in Generative Adversarial Networks
Open this publication in new window or tab >>Probabilistic Matching of Real and Generated Data Statistics in Generative Adversarial Networks
2024 (English)In: Transactions on Machine Learning Research, E-ISSN 2835-8856Article in journal (Refereed) Published
Abstract [en]

Generative adversarial networks constitute a powerful approach to generative modeling. While generated samples often are indistinguishable from real data, there is no guarantee that they will follow the true data distribution. For scientific applications in particular, it is essential that the true distribution is well captured by the generated distribution. In this work, we propose a method to ensure that the distributions of certain generated data statistics coincide with the respective distributions of the real data. In order to achieve this, we add a new loss term to the generator loss function, which quantifies the difference between these distributions via suitable f-divergences. Kernel density estimation is employed to obtain representations of the true distributions, and to estimate the corresponding generated distributions from minibatch values at each iteration. When compared to other methods, our approach has the advantage that the complete shapes of the distributions are taken into account. We evaluate the method on a synthetic dataset and a real-world dataset and demonstrate improved performance of our approach.

National Category
Computer Sciences
Research subject
Machine learning
Identifiers
urn:nbn:se:uu:diva-510378 (URN)
Available from: 2023-08-29 Created: 2023-08-29 Last updated: 2025-09-19Bibliographically approved
5. A Differentiable Surrogate Model for the Generation of Radio Pulses from In-Ice Neutrino Interactions
Open this publication in new window or tab >>A Differentiable Surrogate Model for the Generation of Radio Pulses from In-Ice Neutrino Interactions
(English)Manuscript (preprint) (Other academic)
Abstract [en]

The planned IceCube-Gen2 radio neutrino detector at the South Pole will enhance the detection of cosmic ultra-high-energy neutrinos. It is crucial to utilize the available time until construction to optimize the detector design. A fully differentiable pipeline, from signal generation to detector response, would allow for the application of gradient descent techniques to explore the parameter space of the detector. In our work, we focus on the aspect of signal generation, and propose a modularized deep learning architecture to generate radio signals from in-ice neutrino interactions conditioned on the shower energy and viewing angle. The model is capable of generating differentiable signals with amplitudes spanning multiple orders of magnitude, as well as consistently producing signals corresponding to the same underlying event for different viewing angles. The modularized approach ensures physical consistency of the samples and leads to advantageous computational properties when using the model as part of a bigger optimization pipeline.

National Category
Astronomy, Astrophysics and Cosmology
Research subject
Astronomy and Astrophysics; Machine learning
Identifiers
urn:nbn:se:uu:diva-567491 (URN)
Available from: 2025-09-18 Created: 2025-09-18 Last updated: 2025-09-19Bibliographically approved

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