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Heikki Haario

Publications and source records attributed to Heikki Haario.

At least 19 recordsLinked to original sources
arXiv2026

Evaluation of optimisation and Bayesian inference methods for reaction rates in atmospheric chemical mechanisms

Constraining reaction rate coefficients is a central challenge in the development of explicit atmospheric chemical mechanisms, particularly for autoxidation systems where many reaction pathways are only indirectly observed through high-resolution mass spectrometry. In this study, we evaluate rate-coefficient optimisation methods for a toy-case autoxidation mechanism using synthetic data with known ground truth. Two complementary approaches are compared: ODE-constrained neural-network optimisation, which provides efficient point estimates of uncertain rate coefficients, and the Markov Chain Monte Carlo (MCMC) approach, which samples the posterior distribution of rate coefficients and quantifies parameter uncertainty. The methods are tested using direct concentration observations and mass-spectral observations under different noise levels. For unperturbed and low-noise synthetic observations, both methods converged towards the known rate coefficients, with the neural-network optimiser providing faster point estimates. Under high-noise conditions (with the signal-to-noise ratio approximately S / N = 1), however, MCMC was substantially more robust in recovering the rate coefficients. The posterior analysis shows that mass-spectral aggregation broadens credible intervals even at low noise, and that high-noise mass spectra can leave many individual reaction rates weakly identifiable. Posterior predictive validation nevertheless shows how broad parameter uncertainty constrained by MCMC remains consistent with accurate reproduction of the observable mass spectrum. These results demonstrate that point-estimation and Bayesian sampling methods provide complementary information: neural-network optimisation is effective for informative data, whereas MCMC is essential for diagnosing uncertainty, non-uniqueness, and identifiability in noisy or aggregated inverse problems.

stat.ML↗
arXiv2026

An unsupervised kernel norm monitoring for fault detection in a time series photovoltaic system

Grid-connected photovoltaic systems (GCPVS) are generally robust but remain susceptible to faults that can compromise energy conversion efficiency or raise safety concerns. Promptly and automatically detecting such anomalies is therefore essential for maintaining system reliability and performance. However, in practice, labeled fault data are rarely available in real-world deployments, which limits the applicability of supervised approaches. Conventional unsupervised baseline models, including a one-class support vector machine (OCSVM), isolation forest (iForest), and local outlier factor (LOF), are trained on normal operation data and assign anomaly scores reflecting how closely new observations resemble that baseline. Although these methods already accommodate non-linear behavior to varying degrees, kernel-based formulations offer further flexibility in shaping the decision boundary; however, tuning the kernel hyperparameters ordinarily requires some prior knowledge of the fault regime. We overcome this limitation by proposing kernel-based norm monitoring (KNM), a non-linear, unsupervised, window-based fault-detection method designed for continuous processes. Although the paper focuses on the GCPVS as a case study, KNM is a general-purpose monitoring framework applicable to a wide range of industrial processes. Using the Grid-connected PV System Faults (GPVS-Faults) dataset operating in intermediate power point tracking (IPPT) mode, KNM is evaluated in two fault scenarios, sensor faults and partial shading, against three benchmark techniques: OCSVM, iForest, and LOF. KNM achieves up to 99.1% and 98.3% accuracy on the two fault scenarios, respectively, using the Cauchy kernel, compared to 93.5% for the best-performing benchmark. The method is interpretable, and variable contribution plots are proposed to support fault identification.

stat.AP↗
arXiv2026

Detecting Localized Density Anomalies in Multivariate Data via Coin-Flip Statistics

Detecting localized differences between two samples is a central task in scientific data analysis, required for the identification of signal events, regime changes, or model mismatch. We introduce EagleEye, a method that pinpoints local over- and under-densities in multivariate feature spaces. EagleEye assigns each point an anomaly score by encoding its ordered k-nearest-neighbour list as a binary membership sequence and testing whether the cumulative number of successes in this sequence is consistent with a binomial (coin-flipping) null model. In the presence of a genuine local anomaly, neighbours will preferentially belong to one of the two datasts, yielding an excess of ``successes'' relative to the binomial null model. These local, pointwise detections are consolidated into interpretable anomaly sets through a deterministic refinement procedure that can also estimate the irreducible background and local density anomaly purity. We demonstrate EagleEye's efficacy in three scenarios. We first consider an artificial data example with known localized over- and under-densities. Second, we demonstrate how EagleEye may be used for new physics searches at particle collider experiments in the presence of systematic background modelling differences. Finally, we conduct a climate analysis study that reveals localized changes in spatiotemporal temperature-pattern recurrence.

stat.ML↗
arXiv2026

Identifiability and amortized inference limitations in Kuramoto models

Bayesian inference is a powerful tool for parameter estimation and uncertainty quantification in dynamical systems. However, for nonlinear oscillator networks such as Kuramoto models, widely used to study synchronization phenomena in physics, biology, and engineering, inference is often computationally prohibitive due to high-dimensional state spaces and intractable likelihood functions. We present an amortized Bayesian inference approach that learns a neural approximation of the posterior from simulated phase dynamics, enabling fast, scalable inference without repeated sampling or optimization. Applied to synthetic Kuramoto networks, the method shows promising results in approximating posterior distributions and capturing uncertainty, with computational savings compared to traditional Bayesian techniques. These findings suggest that amortized inference is a practical and flexible framework for uncertainty-aware analysis of oscillator networks.

stat.AP↗
arXiv2026

MCMC Informed Neural Emulators for Uncertainty Quantification in Dynamical Systems

Neural networks are a commonly used approach to replace physical models with computationally cheap surrogates. Parametric uncertainty quantification can be included in training, assuming that an accurate prior distribution of the model parameters is available. Here we study the common opposite situation, where direct screening or random sampling of model parameters leads to exhaustive training times and evaluations at unphysical parameter values. Our solution is to decouple uncertainty quantification from network architecture. Instead of sampling network weights, we introduce the model-parameter distribution as an input to network training via Markov chain Monte Carlo (MCMC). In this way, the surrogate achieves the same uncertainty quantification as the underlying physical model, but with substantially reduced computation time. The approach is fully agnostic with respect to the neural network choice. In our examples, we present a quantile emulator for prediction and a novel autoencoder-based ODE network emulator that can flexibly estimate different trajectory paths corresponding to different ODE model parameters. Moreover, we present a mathematical analysis that provides a transparent way to relate potential performance loss to measurable distribution mismatch.

cs.LG↗
arXiv2025

Uncertainty calibration for latent-variable regression models

Uncertainty quantification is essential for scientific analysis, as it allows for the evaluation and interpretation of variability and reliability in complex systems and datasets. In their original form, multivariate statistical regression models (partial least-squares regression, PLS, principal component regression, PCR) along with their kernelized versions (kernel partial least-squares regression, K-PLS, kernel principal component regression, K-PCR), do not incorporate uncertainty quantification as part of their output. In this study, we propose a method inspired by conformal inference to estimate and calibrate the uncertainty of multivariate statistical models. The result of this method is a point prediction accompanied by prediction intervals that depend on the input data. We tested the proposed method on both traditional and kernelized versions of PLS and PCR. The method is demonstrated using synthetic data, as well as laboratory near-infrared (NIR) and airborne hyperspectral regression models for estimating functional plant traits. The model was able to successfully identify the uncertain regions in the simulated data and match the magnitude of the uncertainty. In real-case scenarios, the optimised model was not overconfident nor underconfident when estimating from test data: for example, for a 95% prediction interval, 95% of the true observations were inside the prediction interval.

stat.ME↗
arXiv2025

Data-Driven Performance Measures using Global Properties of Attractors for Black-Box Surrogate Models of Chaotic Systems

In climate systems, physiological models, optics, and many more, surrogate models are developed to reconstruct chaotic dynamical systems. We introduce four data-driven measures using global attractor properties to evaluate the quality of the reconstruction of a given surrogate time series. The measures are robust against the initial position of the chaotic system as they are based on empirical approximations of the correlation integral and the probability density function, both of which are global properties of the attractor. In contrast to previous methods, we do not need a manual fitting procedure, making the measures straightforward to evaluate. Using a hypothesis testing framework, we can systematically find and reject surrogate models whose reconstructions significantly differ from the true system. Further, we show that the measures can be used as a statistical ranking metric, which in practice allows for hyperparameter optimization. Applying our measures to reservoir computing with a low number of nodes, we demonstrate how the measures can be used to reject poor reconstructions and use them as a tool to find an optimal spectral radius for which considerably fewer solutions are rejected and the overall quality of the solution improves.

physics.comp-ph↗
arXiv2025

Statistical parameter identification of mixed-mode patterns from a single experimental snapshot

Parameter identification in pattern formation models from a single experimental snapshot is challenging, as traditional methods often require knowledge of initial conditions or transient dynamics -- data that are frequently unavailable in experimental settings. In this study, we extend the recently developed statistical approach, Correlation Integral Likelihood (CIL) method to enable robust parameter identification from a single snapshot of an experimental pattern. Using the chlorite-iodite-malonic acid (CIMA) reaction -- a well-studied system that produces Turing patterns -- as a test case, we address key experimental challenges such as measurement noise, model-data discrepancies, and the presence of mixed-mode patterns, where different spatial structures (e.g., coexisting stripes and dots) emerge under the same conditions. Numerical experiments demonstrate that our method accurately estimates model parameters, even with incomplete or noisy data. This approach lays the groundwork for future applications in developmental biology, chemical reaction modelling, and other systems with heterogeneous output.

math.AP↗
arXiv2025

Cellular Automaton With CNN

Cellular automata (CA) models are widely used to simulate complex systems with emergent behaviors, but identifying hidden parameters that govern their dynamics remains a significant challenge. This study explores the use of Convolutional Neural Networks (CNN) to identify jump parameters in a two-dimensional CA model. We propose a custom CNN architecture trained on CA-generated data to classify jump parameters, which dictates the neighborhood size and movement rules of cells within the CA. Experiments were conducted across varying domain sizes (25 x 25 to 150 x 150) and CA iterations (0 to 50), demonstrating that the accuracy improves with larger domain sizes, as they provide more spatial information for parameter estimation. Interestingly, while initial CA iterations enhance the performance, increasing the number of iterations beyond a certain threshold does not significantly improve accuracy, suggesting that only specific temporal information is relevant for parameter identification. The proposed CNN achieves competitive accuracy (89.31) compared to established architectures like LeNet-5 and AlexNet, while offering significantly faster inference times, making it suitable for real-time applications. This study highlights the potential of CNNs as a powerful tool for fast and accurate parameter estimation in CA models, paving the way for their use in more complex systems and higher-dimensional domains. Future work will explore the identification of multiple hidden parameters and extend the approach to three-dimensional CA models.

cs.LG↗
arXiv2025

Parameter estimation for cellular automata

Self-organizing complex systems can be modeled using cellular automaton models. However, the parametrization of these models is crucial and significantly determines the resulting structural pattern. In this research, we introduce and successfully apply a sound statistical method to estimate these parameters. The decisive difference to earlier applications of such approaches is that, in our case, both the CA rules and the resulting patterns are discrete. The method is based on constructing Gaussian likelihoods using characteristics of the structures, such as the mean particle size. We show that our approach is robust for the method parameters, domain size of patterns, or CA iterations.

nlin.CG↗
arXiv2024

Uncertainty Quantification in Portfolio Temperature Alignment

We present a novel Bayesian framework for quantifying uncertainty in portfolio temperature alignment models, leveraging the X-Degree Compatibility (XDC) approach with the scientifically validated Finite Amplitude Impulse Response (FaIR) climate model. This framework significantly advances the widely adopted linear approaches that use the Transient Climate Response to Cumulative CO2 Emissions (TCRE). Developed in collaboration with right°, one of the pioneering companies in portfolio temperature alignment, our methodology addresses key sources of uncertainty, including parameter variability and input emission data across diverse decarbonization pathways. By employing adaptive Markov Chain Monte Carlo (MCMC) methods, we provide robust parametric uncertainty quantification for the FaIR model. To enhance computational efficiency, we integrate a deep learning-based emulator, enabling near real-time simulations. Through practical examples, we demonstrate how this framework improves climate risk management and decision-making in portfolio construction by treating uncertainty as a critical feature rather than a constraint. Moreover, our approach identifies the primary sources of uncertainty, offering valuable insights for future research.

q-fin.PM↗
arXiv2024

Kernel-based retrieval models for hyperspectral image data optimized with Kernel Flows

Kernel-based statistical methods are efficient, but their performance depends heavily on the selection of kernel parameters. In literature, the optimization studies on kernel-based chemometric methods is limited and often reduced to grid searching. Previously, the authors introduced Kernel Flows (KF) to learn kernel parameters for Kernel Partial Least-Squares (K-PLS) regression. KF is easy to implement and helps minimize overfitting. In cases of high collinearity between spectra and biogeophysical quantities in spectroscopy, simpler methods like Principal Component Regression (PCR) may be more suitable. In this study, we propose a new KF-type approach to optimize Kernel Principal Component Regression (K-PCR) and test it alongside KF-PLS. Both methods are benchmarked against non-linear regression techniques using two hyperspectral remote sensing datasets.

cs.LG↗
arXiv2024

Surrogate model for Bayesian optimal experimental design in chromatography

We applied Bayesian Optimal Experimental Design (OED) in the estimation of parameters involved in the Equilibrium Dispersive Model for chromatography with two components with the Langmuir adsorption isotherm. The coefficients estimated were Henry's coefficients, the total absorption capacity and the number of theoretical plates, while the design variables were the injection time and the initial concentration. The Bayesian OED algorithm is based on nested Monte Carlo estimation, which becomes computationally challenging due to the simulation time of the PDE involved in the dispersive model. This complication was relaxed by introducing a surrogate model based on Piecewise Sparse Linear Interpolation. Using the surrogate model instead the original reduces significantly the simulation time and it approximates the solution of the PDE with high degree of accuracy. The estimation of the parameters over strategical design points provided by OED reduces the uncertainty in the estimation of parameters. Additionally, the Bayesian OED methodology indicates no improvements when increasing the number of measurements in temporal nodes above a threshold value.

stat.AP↗
arXiv2023

KF-PLS: Optimizing Kernel Partial Least-Squares (K-PLS) with Kernel Flows

Partial Least-Squares (PLS) Regression is a widely used tool in chemometrics for performing multivariate regression. PLS is a bi-linear method that has a limited capacity of modelling non-linear relations between the predictor variables and the response. Kernel PLS (K-PLS) has been introduced for modelling non-linear predictor-response relations. In K-PLS, the input data is mapped via a kernel function to a Reproducing Kernel Hilbert space (RKH), where the dependencies between the response and the input matrix are assumed to be linear. K-PLS is performed in the RKH space between the kernel matrix and the dependent variable. Most available studies use fixed kernel parameters. Only a few studies have been conducted on optimizing the kernel parameters for K-PLS. In this article, we propose a methodology for the kernel function optimization based on Kernel Flows (KF), a technique developed for Gaussian process regression (GPR). The results are illustrated with four case studies. The case studies represent both numerical examples and real data used in classification and regression tasks. K-PLS optimized with KF, called KF-PLS in this study, is shown to yield good results in all illustrated scenarios. The paper presents cross-validation studies and hyperparameter analysis of the KF methodology when applied to K-PLS.

stat.ME↗
arXiv2023

Reconstruction and segmentation from sparse sequential X-ray measurements of wood logs

In industrial applications, it is common to scan objects on a moving conveyor belt. If slice-wise 2D computed tomography (CT) measurements of the moving object are obtained we call it a sequential scanning geometry. In this case, each slice on its own does not carry sufficient information to reconstruct a useful tomographic image. Thus, here we propose the use of a Dimension reduced Kalman Filter to accumulate information between slices and allow for sufficiently accurate reconstructions for further assessment of the object. Additionally, we propose to use an unsupervised clustering approach known as Density Peak Advanced, to perform a segmentation and spot density anomalies in the internal structure of the reconstructed objects. We evaluate the method in a proof of concept study for the application of wood log scanning for the industrial sawing process, where the goal is to spot anomalies within the wood log to allow for optimal sawing patterns. Reconstruction and segmentation quality are evaluated from experimental measurement data for various scenarios of severely undersampled X-measurements. Results show clearly that an improvement in reconstruction quality can be obtained by employing the Dimension reduced Kalman Filter allowing to robustly obtain the segmented logs.

eess.SP↗
arXiv2023

A Bayesian Approach to Modelling Biological Pattern Formation with Limited Data

Pattern formation in biological tissues plays an important role in the development of living organisms. Since the classical work of Alan Turing, a pre-eminent way of modelling has been through reaction-diffusion mechanisms. More recently, alternative models have been proposed, that link dynamics of diffusing molecular signals with tissue mechanics. In order to distinguish among different models, they should be compared to experimental observations. However, in many experimental situations only the limiting, stationary regime of the pattern formation process is observable, without knowledge of the transient behaviour or the initial state. The unstable nature of the underlying dynamics in all alternative models seriously complicates model and parameter identification, since small changes in the initial condition lead to distinct stationary patterns. To overcome this problem the initial state of the model can be randomised. In the latter case, fixed values of the model parameters correspond to a family of patterns rather than a fixed stationary solution, and standard approaches to compare pattern data directly with model outputs, e.g., in the least squares sense, are not suitable. Instead, statistical characteristics of the patterns should be compared, which is difficult given the typically limited amount of available data in practical applications. To deal with this problem, we extend a recently developed statistical approach for parameter identification using pattern data, the so-called Correlation Integral Likelihood (CIL) method. We suggest modifications that allow increasing the accuracy of the identification process without resizing the data set. The proposed approach is tested using different classes of pattern formation models. For all considered equations, parallel GPU-based implementations of the numerical solvers with efficient time stepping schemes are provided.

math.AP↗
arXiv2021

Hierarchical Bayesian propulsion power models for marine vessels

Assessing the magnitude of fuel consumption of marine traffic is a challenging task. The consumption can be reduced by the ways the vessels are operated, to achieve both improved cost efficiency and reduced CO2 emissions. Mathematical models for predicting ships' consumption are in a central role in both of these tasks. Nowadays, many ships are equipped with data collection systems, which enable data-based calibration of the consumption models. Typically this calibration procedure is carried out independently for each particular ship, using only data collected from the ship in question. In this paper, we demonstrate a hierarchical Bayesian modeling approach, where we fit a single model over many vessels, with the assumption that the parameters of vessels of same type and similar characteristics (e.g. vessel size) are likely close to each other. The benefits of such an approach are two-fold; 1) we can borrow information about parameters that are not well informed by the vessel-specific data using data from similar ships, and 2) we can use the final hierarchical model to predict the behavior of a vessel from which we don't have any data, based only on its characteristics. In this paper, we discuss the basic concept and present a first simple version of the model. We apply the Stan statistical modeling tool for the model fitting and use real data from 64 cruise ships collected via the widely used commercial Eniram platform. By using Bayesian statistical methods we obtain uncertainties for the model predictions, too. The prediction accuracy of the model is compared to an existing data-free modeling approach.

stat.AP↗
arXiv2020

Error control in the numerical posterior distribution in the Bayesian UQ analysis of a semilinear evolution PDE

We elaborate on results obtained in \cite{christen2018} for controlling the numerical posterior error for Bayesian UQ problems, now considering forward maps arising from the solution of a semilinear evolution partial differential equation. Results in \cite{christen2018} demand an estimate for the absolute global error (AGE) of the numeric forward map. Our contribution is a numerical method for computing the AGE for semilinear evolution PDEs and shows the potential applicability of \cite{christen2018} in this important wide range family of PDEs. Numerical examples are given to illustrate the efficiency of the proposed method, obtaining numerical posterior distributions for unknown parameters that are nearly identical to the corresponding theoretical posterior, by keeping their Bayes factor close to 1.

stat.OT↗