arXiv subjects

Matthew T. Moores

Publications and source records attributed to Matthew T. Moores.

14 recordsLinked to original sources

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.

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arXiv2026

Annealed Leap-Point Sampler for Multimodal Target Distributions

In Bayesian statistics, exploring high-dimensional multimodal posterior distributions poses major challenges for existing MCMC approaches. This paper introduces the Annealed Leap-Point Sampler (ALPS), which augments the target distribution state space with modified annealed (cooled) distributions, in contrast to traditional tempering approaches. The coldest state is chosen such that its annealed density is well-approximated locally by a Laplace approximation. This allows for automated setup of a scalable mode-leaping independence sampler. ALPS requires an exploration component to search for the mode locations, which can either be run adaptively in parallel to improve these mode-jumping proposals, or else as a pre-computation step. A theoretical analysis shows that for a d-dimensional problem the coolest temperature level required only needs to be linear in dimension, $\mathcal{O}\left(d\right)$, implying that the number of iterations needed for ALPS to converge is $\mathcal{O}\left(d\right)$ (typically leading to overall complexity $\mathcal{O}\left(d^3\right)$ when computational cost per iteration is taken into account). ALPS is illustrated on several complex, multimodal distributions that arise from real-world applications. This includes a seemingly-unrelated regression (SUR) model of longitudinal data from U.S. manufacturing firms, as well as a spectral density model that is used in analytical chemistry for identification of molecular biomarkers.

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arXiv2026

Here Be Dragons: Bimodal posteriors arise from numerical integration error in longitudinal models

Longitudinal models with dynamics governed by differential equations may require numerical integration alongside parameter estimation. We have identified a situation where the numerical integration introduces error in such a way that it becomes a novel source of non-uniqueness in estimation. We obtain two very different sets of parameters, one of which is a good estimate of the true values and the other a very poor one. The two estimates have forward numerical projections statistically indistinguishable from each other because of numerical error. In such cases, the posterior distribution for parameters is bimodal, with a dominant mode closer to the true parameter value, and a second cluster around the errant value. We demonstrate that multi-modality exists both theoretically and empirically for an affine first order differential equation, that a simulation workflow can test for evidence of the issue more generally, and that Markov Chain Monte Carlo sampling with a suitable solution can avoid bimodality. The issue of multi-modal posteriors arising from numerical error has consequences for Bayesian inverse methods that rely on numerical integration more broadly.

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arXiv2025

MCMC for multi-modal distributions

We explain the fundamental challenges of sampling from multimodal distributions, particularly for high-dimensional problems. We present the major types of MCMC algorithms that are designed for this purpose, including parallel tempering, mode jumping and Wang-Landau, as well as several state-of-the-art approaches that have recently been proposed. We demonstrate these methods using both synthetic and real-world examples of multimodal distributions with discrete or continuous state spaces.

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arXiv2024

Statistical Estimation of Mean Lorentzian Line Width in Spectra by Gaussian Processes

We propose a statistical approach for estimating the mean line width in spectra comprising Lorentzian, Gaussian, or Voigt line shapes. Our approach uses Gaussian processes in two stages to jointly model a spectrum and its Fourier transform. We generate statistical samples for the mean line width by drawing realizations for the Fourier transform and its derivative using Markov chain Monte Carlo methods. In addition to being fully automated, our method enables well-calibrated uncertainty quantification of the mean line width estimate through Bayesian inference. We validate our method using a simulation study and apply it to an experimental Raman spectrum of $β$-carotene.

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arXiv2023

Log-Gaussian Gamma Processes for Training Bayesian Neural Networks in Raman and CARS Spectroscopies

We propose an approach utilizing gamma-distributed random variables, coupled with log-Gaussian modeling, to generate synthetic datasets suitable for training neural networks. This addresses the challenge of limited real observations in various applications. We apply this methodology to both Raman and coherent anti-Stokes Raman scattering (CARS) spectra, using experimental spectra to estimate gamma process parameters. Parameter estimation is performed using Markov chain Monte Carlo methods, yielding a full Bayesian posterior distribution for the model which can be sampled for synthetic data generation. Additionally, we model the additive and multiplicative background functions for Raman and CARS with Gaussian processes. We train two Bayesian neural networks to estimate parameters of the gamma process which can then be used to estimate the underlying Raman spectrum and simultaneously provide uncertainty through the estimation of parameters of a probability distribution. We apply the trained Bayesian neural networks to experimental Raman spectra of phthalocyanine blue, aniline black, naphthol red, and red 264 pigments and also to experimental CARS spectra of adenosine phosphate, fructose, glucose, and sucrose. The results agree with deterministic point estimates for the underlying Raman and CARS spectral signatures.

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arXiv2023

A Log-Gaussian Cox Process with Sequential Monte Carlo for Line Narrowing in Spectroscopy

We propose a statistical model for narrowing line shapes in spectroscopy that are well approximated as linear combinations of Lorentzian or Voigt functions. We introduce a log-Gaussian Cox process to represent the peak locations thereby providing uncertainty quantification for the line narrowing. Bayesian formulation of the method allows for robust and explicit inclusion of prior information as probability distributions for parameters of the model. Estimation of the signal and its parameters is performed using a sequential Monte Carlo algorithm followed by an optimization step to determine the peak locations. Our method is validated using a simulation study and applied to a mineralogical Raman spectrum.

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arXiv2023

Warped Gradient-Enhanced Gaussian Process Surrogate Models for Exponential Family Likelihoods with Intractable Normalizing Constants

Markov chain Monte Carlo methods for exponential family models with intractable normalizing constant, such as the exchange algorithm, require simulations of the sufficient statistics at every iteration of the Markov chain, which often result in expensive computations. Surrogate models for the likelihood function have been developed to accelerate inference algorithms in this context. However, these surrogate models tend to be relatively inflexible, and often provide a poor approximation to the true likelihood function. In this article, we propose the use of a warped, gradient-enhanced, Gaussian process surrogate model for the likelihood function, which jointly models the sample means and variances of the sufficient statistics, and uses warping functions to capture covariance nonstationarity in the input parameter space. We show that both the consideration of nonstationarity and the inclusion of gradient information can be leveraged to obtain a surrogate model that outperforms the conventional stationary Gaussian process surrogate model when making inference, particularly in regions where the likelihood function exhibits a phase transition. We also show that the proposed surrogate model can be used to improve the effective sample size per unit time when embedded in exact inferential algorithms. The utility of our approach in speeding up inferential algorithms is demonstrated on simulated and real-world data.

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arXiv2021

Spatial Statistics

Spatial statistics is an area of study devoted to the statistical analysis of data that have a spatial label associated with them. Geographers often refer to the "location information" associated with the "attribute information," whose study defines a research area called "spatial analysis." Many of the ways to manipulate spatial data are driven by algorithms with no uncertainty quantification associated with them. When a spatial analysis is statistical, that is, it incorporates uncertainty quantification, it falls in the research area called spatial statistics. The primary feature of spatial statistical models is that nearby attribute values are more statistically dependent than distant attribute values; this is a paraphrasing of what is sometimes called the First Law of Geography (Tobler, 1970).

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arXiv2020

Bayesian quantification for coherent anti-Stokes Raman scattering spectroscopy

We propose a Bayesian statistical model for analyzing coherent anti-Stokes Raman scattering (CARS) spectra. Our quantitative analysis includes statistical estimation of constituent line-shape parameters, underlying Raman signal, error-corrected CARS spectrum, and the measured CARS spectrum. As such, this work enables extensive uncertainty quantification in the context of CARS spectroscopy. Furthermore, we present an unsupervised method for improving spectral resolution of Raman-like spectra requiring little to no \textit{a priori} information. Finally, the recently-proposed wavelet prism method for correcting the experimental artefacts in CARS is enhanced by using interpolation techniques for wavelets. The method is validated using CARS spectra of adenosine mono-, di-, and triphosphate in water, as well as, equimolar aqueous solutions of D-fructose, D-glucose, and their disaccharide combination sucrose.

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arXiv2020

Bayesian Computation with Intractable Likelihoods

This article surveys computational methods for posterior inference with intractable likelihoods, that is where the likelihood function is unavailable in closed form, or where evaluation of the likelihood is infeasible. We review recent developments in pseudo-marginal methods, approximate Bayesian computation (ABC), the exchange algorithm, thermodynamic integration, and composite likelihood, paying particular attention to advancements in scalability for large datasets. We also mention R and MATLAB source code for implementations of these algorithms, where they are available.

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arXiv2018

Scalable Bayesian Inference for the Inverse Temperature of a Hidden Potts Model

The inverse temperature parameter of the Potts model governs the strength of spatial cohesion and therefore has a major influence over the resulting model fit. A difficulty arises from the dependence of an intractable normalising constant on the value of this parameter and thus there is no closed-form solution for sampling from the posterior distribution directly. There are a variety of computational approaches for sampling from the posterior without evaluating the normalising constant, including the exchange algorithm and approximate Bayesian computation (ABC). A serious drawback of these algorithms is that they do not scale well for models with a large state space, such as images with a million or more pixels. We introduce a parametric surrogate model, which approximates the score function using an integral curve. Our surrogate model incorporates known properties of the likelihood, such as heteroskedasticity and critical temperature. We demonstrate this method using synthetic data as well as remotely-sensed imagery from the Landsat-8 satellite. We achieve up to a hundredfold improvement in the elapsed runtime, compared to the exchange algorithm or ABC. An open source implementation of our algorithm is available in the R package "bayesImageS."

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arXiv2014

Pre-processing for approximate Bayesian computation in image analysis

Most of the existing algorithms for approximate Bayesian computation (ABC) assume that it is feasible to simulate pseudo-data from the model at each iteration. However, the computational cost of these simulations can be prohibitive for high dimensional data. An important example is the Potts model, which is commonly used in image analysis. Images encountered in real world applications can have millions of pixels, therefore scalability is a major concern. We apply ABC with a synthetic likelihood to the hidden Potts model with additive Gaussian noise. Using a pre-processing step, we fit a binding function to model the relationship between the model parameters and the synthetic likelihood parameters. Our numerical experiments demonstrate that the precomputed binding function dramatically improves the scalability of ABC, reducing the average runtime required for model fitting from 71 hours to only 7 minutes. We also illustrate the method by estimating the smoothing parameter for remotely sensed satellite imagery. Without precomputation, Bayesian inference is impractical for datasets of that scale.

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arXiv2014

An external field prior for the hidden Potts model, with application to cone-beam computed tomography

In images with low contrast-to-noise ratio (CNR), the information gain from the observed pixel values can be insufficient to distinguish foreground objects. A Bayesian approach to this problem is to incorporate prior information about the objects into a statistical model. This paper introduces a method for representing spatial prior information as an external field in a hidden Potts model of the image lattice. The prior distribution of the latent pixel labels is a mixture of Gaussian fields, centred on the positions of the objects at a previous point in time. This model is particularly applicable in longitudinal imaging studies, where the manual segmentation of one image can be used as a prior for automatic segmentation of subsequent images. The model is demonstrated by application to cone-beam computed tomography (CT), an imaging modality that exhibits distortions in pixel values due to X-ray scatter. The external field prior results in a substantial improvement in segmentation accuracy, reducing the mean pixel misclassification rate on our test images from 87% to 6%.

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