arXiv subjects

David J. Warne

Publications and source records attributed to David J. Warne.

At least 19 recordsLinked to original sources

arXiv2026

Flexible Transformations for Bayesian Score Calibration

Modern statistical models are growing increasingly complex in an effort to realistically capture system dynamics. Using standard simulation-based inference, these models may be computationally prohibitive, necessitating the use of model calibration methods. Bayesian score calibration is a computationally efficient framework for model calibration with strong theoretical guarantees. This framework learns an appropriate correction for an approximate model using a small number of simulations from the data-generating process. Currently, only a location-scale transformation has been explored, which may lack the flexibility to correct the complex error introduced by some approximate models. In this paper, we develop two flexible transformations for use in the Bayesian score calibration framework. The first is a polynomial extension, which can appropriately adjust approximate models with location-varying error. The second is a sequential application of Bayesian score calibration, which can accommodate approximate models with posteriors that have low support for the true parameter values. We also discuss an additional diagnostic for use with this framework. We demonstrate the increased flexibility these two approaches provide over Bayesian score calibration in two illustrative simulation studies.

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arXiv2026

Simulation and inference methods for non-Markovian stochastic biochemical reaction networks

Stochastic models of reaction networks are widely used to capture intrinsic noise in complex systems in the life sciences. Typical formulations of these models are based on Markov processes for which there is extensive research on efficient simulation and inference. However, there are complex processes in biology, such as gene transcription and translation, that introduce history dependent dynamics requiring non-Markovian processes to accurately capture the stochastic dynamics of the system. This greater realism comes with additional computational challenges for simulation and parameter inference. We develop efficient stochastic simulation algorithms for well-mixed non-Markovian stochastic reaction networks with stochastic delays that depend on system state and time. Our methods generalize the next reaction method and $τ$-leaping method to support arbitrary inter-event time distributions while preserving computational scalability. We also introduce a coupling scheme to generate exact non-Markovian sample paths that are positively correlated to an approximate non-Markovian $τ$-leaping sample path. This enables substantial computational gains for simulation and Bayesian inference through multilevel Monte Carlo and multifidelity schemes. We demonstrate the effectiveness of our approach using several non-Markovian examples, showing substantial gains in both simulation accuracy and inference efficiency. These results extend the practical applicability of non-Markovian models in systems biology and beyond.

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arXiv2026

Bayesian inference for ordinary differential equations models with heteroscedastic measurement error

Ordinary differential equation (ODE) models are widely used to describe systems in many areas of science. To ensure these models provide accurate and interpretable representations of real-world dynamics, it is often necessary to infer parameters from data, which involves specifying the form of the ODE system as well as a statistical model describing the observational process. A popular and convenient choice for the error model is a Gaussian distribution with constant variance. However, the choice may not be realistic in many systems, since the variance of the observational error may vary over time or have some dependence on the system state (heteroscedastic), reflecting changes in measurement conditions, environmental fluctuations, or intrinsic system variability. Misspecification of the error model can lead to substantial inaccuracies of the posterior estimates of the ODE model parameters and predictions. More elaborate parametric error models could be specified, but this would increase computational cost because additional parameters would need to be estimated within the MCMC procedure and may still be misspecified. In this work we propose a two-step semi-parametric framework for Bayesian parameter estimation of ODE model parameters when there exists heteroscedasticity in the error process. The first step applies a heteroscedastic Gaussian process to estimate the time-dependent error, and the second step performs Bayesian inference for the ODE model parameters using the estimated time-dependent error estimated from step one in the likelihood function. Through a simulation study and two real-world applications, we demonstrate that the proposed approach yields more reliable posterior inference and predictive uncertainty compared to the standard homoscedastic models. Although our focus is on heteroscedasticity, the framework could be applied to handle more complex error processes.

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arXiv2026

Preconditioned Robust Neural Posterior Estimation for Misspecified Simulators

Simulation-based inference (SBI) enables parameter estimation for complex stochastic models with intractable likelihoods when model simulation is feasible. Neural posterior estimation (NPE) is a popular SBI approach that often achieves accurate inference with far fewer simulations than classical approaches. But in practice, neural approaches can be unreliable for two reasons: incompatible data summaries arising from model misspecification yield unreliable posteriors due to extrapolation, and prior-predictive draws can produce extreme summaries that lead to difficulties in obtaining an accurate posterior for the observed data of interest. Existing preconditioning schemes target well-specified settings, and their behaviour under misspecification remains unexplored. We study preconditioning under misspecification and propose preconditioned robust neural posterior estimation, which computes data-dependent weights that focus training near the observed summaries and fits a robust neural posterior approximation. We also introduce a forest-proximity preconditioning approach that uses tree-based proximity scores to down-weight outlying simulations and concentrate computation around the observed dataset. Across two synthetic examples and one real example with incompatible summaries and extreme prior-predictive behaviour, we demonstrate that preconditioning combined with robust NPE increases stability and improves accuracy, calibration, and posterior-predictive fit over standard baseline methods.

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arXiv2025

A Principled Approach to Bayesian Transfer Learning

Updating $\textit{a priori}$ information given some observed data is the core tenet of Bayesian inference. Bayesian transfer learning extends this idea by incorporating information from a related dataset to improve the inference on the observed target dataset which may have been collected under slightly different settings. The use of related information can be useful when the target dataset is scarce, for example. There exist various Bayesian transfer learning methods that decide how to incorporate the related data in different ways. Unfortunately, there is no principled approach for comparing Bayesian transfer methods in real data settings. Additionally, some Bayesian transfer learning methods, such as the so-called power prior approaches, rely on conjugacy or costly specialised techniques. In this paper, we find an effective approach to compare Bayesian transfer learning methods is to apply leave-one-out cross validation on the target dataset. Further, we introduce a new framework, $\textit{transfer sequential Monte Carlo}$, that efficiently implements power prior methods in an automated fashion. We demonstrate the performance of our proposed methods in two comprehensive simulation studies.

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arXiv2025

Simulation-based Bayesian inference under model misspecification

Simulation-based Bayesian inference (SBI) methods are widely used for parameter estimation in complex models where evaluating the likelihood is challenging but generating simulations is relatively straightforward. However, these methods commonly assume that the simulation model accurately reflects the true data-generating process, an assumption that is frequently violated in realistic scenarios. In this paper, we focus on the challenges faced by SBI methods under model misspecification. We consolidate recent research aimed at mitigating the effects of misspecification, highlighting three key strategies: i) robust summary statistics, ii) generalised Bayesian inference, and iii) error modelling and adjustment parameters. To illustrate both the vulnerabilities of popular SBI methods and the effectiveness of misspecification-robust alternatives, we present empirical results on an illustrative example.

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arXiv2024

The Statistical Accuracy of Neural Posterior and Likelihood Estimation

Neural posterior estimation (NPE) and neural likelihood estimation (NLE) are machine learning approaches that provide accurate posterior, and likelihood, approximations in complex modeling scenarios, and in situations where conducting amortized inference is a necessity. While such methods have shown significant promise across a range of diverse scientific applications, the statistical accuracy of these methods is so far unexplored. In this manuscript, we give, for the first time, an in-depth exploration on the statistical behavior of NPE and NLE. We prove that these methods have similar theoretical guarantees to common statistical methods like approximate Bayesian computation (ABC) and Bayesian synthetic likelihood (BSL). While NPE and NLE methods are just as accurate as ABC and BSL, we prove that this accuracy can often be achieved at a vastly reduced computational cost, and will therefore deliver more attractive approximations than ABC and BSL in certain problems. We verify our results theoretically and in several examples from the literature.

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arXiv2024

A Comprehensive Guide to Simulation-based Inference in Computational Biology

Computational models are invaluable in capturing the complexities of real-world biological processes. Yet, the selection of appropriate algorithms for inference tasks, especially when dealing with real-world observational data, remains a challenging and underexplored area. This gap has spurred the development of various parameter estimation algorithms, particularly within the realm of Simulation-Based Inference (SBI), such as neural and statistical SBI methods. Limited research exists on how to make informed choices on SBI methods when faced with real-world data, which often results in some form of model misspecification. In this paper, we provide comprehensive guidelines for deciding between SBI approaches for complex biological models. We apply the guidelines to two agent-based models that describe cellular dynamics using real-world data. Our study unveils a critical insight: while neural SBI methods demand significantly fewer simulations for inference results, they tend to yield biased estimations, a trend persistent even with robust variants of these algorithms. On the other hand, the accuracy of statistical SBI methods enhances substantially as the number of simulations increases. This finding suggests that, given a sufficient computational budget, statistical SBI can surpass neural SBI in performance. Our results not only shed light on the efficacy of different SBI methodologies in real-world scenarios but also suggest potential avenues for enhancing neural SBI approaches. This study is poised to be a useful resource for computational biologists navigating the intricate landscape of SBI in biological modeling.

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arXiv2024

Bayesian design for mathematical models of fruit growth based on misspecified prior information

Bayesian design can be used for efficient data collection over time when the process can be described by the solution to an ordinary differential equation (ODE). Typically, Bayesian designs in such settings are obtained by maximising the expected value of a utility function that is derived from the joint probability distribution of the parameters and the response, given prior information about an appropriate ODE. However, in practice, appropriately defining such information \textit{a priori} can be difficult due to incomplete knowledge about the mechanisms that govern how the process evolves over time. In this paper, we propose a method for finding Bayesian designs based on a flexible class of ODEs. Specifically, we consider the inclusion of spline terms into ODEs to provide flexibility in modelling how the process changes over time. We then propose to leverage this flexibility to form designs that are efficient even when the prior information is misspecified. Our approach is motivated by a sampling problem in agriculture where the goal is to provide a better understanding of fruit growth where prior information is based on studies conducted overseas, and therefore is potentially misspecified.

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arXiv2024

Mathematical modelling and uncertainty quantification for analysis of biphasic coral reef recovery patterns

Coral reefs are increasingly subjected to major disturbances threatening the health of marine ecosystems. Substantial research underway to develop intervention strategies that assist reefs in recovery from, and resistance to, inevitable future climate and weather extremes. To assess potential benefits of interventions, mechanistic understanding of coral reef recovery and resistance patterns is essential. Recent evidence suggests that more than half of the reefs surveyed across the Great Barrier Reef (GBR) exhibit deviations from standard recovery modelling assumptions when the initial coral cover is low ($\leq 10$\%). New modelling is necessary to account for these observed patterns to better inform management strategies. We consider a new model for reef recovery at the coral cover scale that accounts for biphasic recovery patterns. The model is based on a multispecies Richards' growth model that includes a change point in the recovery patterns. Bayesian inference is applied for uncertainty quantification of key parameters for assessing reef health and recovery patterns. This analysis is applied to benthic survey data from the Australian Institute of Marine Sciences (AIMS). We demonstrate agreement between model predictions and data across every recorded recovery trajectory with at least two years of observations following disturbance events occurring between 1992--2020. This new approach will enable new insights into the biological, ecological and environmental factors that contribute to the duration and severity of biphasic coral recovery patterns across the GBR. These new insights will help to inform managements and monitoring practice to mitigate the impacts of climate change on coral reefs.

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arXiv2024

Preconditioned Neural Posterior Estimation for Likelihood-free Inference

Simulation based inference (SBI) methods enable the estimation of posterior distributions when the likelihood function is intractable, but where model simulation is feasible. Popular neural approaches to SBI are the neural posterior estimator (NPE) and its sequential version (SNPE). These methods can outperform statistical SBI approaches such as approximate Bayesian computation (ABC), particularly for relatively small numbers of model simulations. However, we show in this paper that the NPE methods are not guaranteed to be highly accurate, even on problems with low dimension. In such settings the posterior cannot be accurately trained over the prior predictive space, and even the sequential extension remains sub-optimal. To overcome this, we propose preconditioned NPE (PNPE) and its sequential version (PSNPE), which uses a short run of ABC to effectively eliminate regions of parameter space that produce large discrepancy between simulations and data and allow the posterior emulator to be more accurately trained. We present comprehensive empirical evidence that this melding of neural and statistical SBI methods improves performance over a range of examples, including a motivating example involving a complex agent-based model applied to real tumour growth data.

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arXiv2024

Beyond expected values: Making environmental decisions using value of information analysis when measurement outcome matters

In ecological and environmental contexts, management actions must sometimes be chosen urgently. Value of information (VoI) analysis provides a quantitative toolkit for projecting the improved management outcomes expected after making additional measurements. However, traditional VoI analysis reports metrics as expected values (i.e. risk-neutral). This can be problematic because expected values hide uncertainties in projections. The true value of a measurement will only be known after the measurement's outcome is known, leaving large uncertainty in the measurement's value before it is performed. As a result, the expected value metrics produced in traditional VoI analysis may not align with the priorities of a risk-averse decision-maker who wants to avoid low-value measurement outcomes. In the present work, we introduce four new VoI metrics that can address a decision-maker's risk-aversion to different measurement outcomes. We demonstrate the benefits of the new metrics with two ecological case studies for which traditional VoI analysis has been previously applied. Using the new metrics, we also demonstrate a clear mathematical link between the often-separated environmental decision-making disciplines of VoI and optimal design of experiments. This mathematical link has the potential to catalyse future collaborations between ecologists and statisticians to work together to quantitatively address environmental decision-making questions of fundamental importance. Overall, the introduced VoI metrics complement existing metrics to provide decision-makers with a comprehensive view of the value of, and risks associated with, a proposed monitoring or measurement activity. This is critical for improved environmental outcomes when decisions must be urgently made.

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arXiv2024

Misspecification-robust Sequential Neural Likelihood for Simulation-based Inference

Simulation-based inference techniques are indispensable for parameter estimation of mechanistic and simulable models with intractable likelihoods. While traditional statistical approaches like approximate Bayesian computation and Bayesian synthetic likelihood have been studied under well-specified and misspecified settings, they often suffer from inefficiencies due to wasted model simulations. Neural approaches, such as sequential neural likelihood (SNL) avoid this wastage by utilising all model simulations to train a neural surrogate for the likelihood function. However, the performance of SNL under model misspecification is unreliable and can result in overconfident posteriors centred around an inaccurate parameter estimate. In this paper, we propose a novel SNL method, which through the incorporation of additional adjustment parameters, is robust to model misspecification and capable of identifying features of the data that the model is not able to recover. We demonstrate the efficacy of our approach through several illustrative examples, where our method gives more accurate point estimates and uncertainty quantification than SNL.

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arXiv2023

Generalised likelihood profiles for models with intractable likelihoods

Likelihood profiling is an efficient and powerful frequentist approach for parameter estimation, uncertainty quantification and practical identifiablity analysis. Unfortunately, these methods cannot be easily applied for stochastic models without a tractable likelihood function. Such models are typical in many fields of science, rendering these classical approaches impractical in these settings. To address this limitation, we develop a new approach to generalising the methods of likelihood profiling for situations when the likelihood cannot be evaluated but stochastic simulations of the assumed data generating process are possible. Our approach is based upon recasting developments from generalised Bayesian inference into a frequentist setting. We derive a method for constructing generalised likelihood profiles and calibrating these profiles to achieve desired frequentist coverage for a given coverage level. We demonstrate the performance of our method on realistic examples from the literature and highlight the capability of our approach for the purpose of practical identifability analysis for models with intractable likelihoods.

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arXiv2022

Robust simulation design for generalized linear models in conditions of heteroscedasticity or correlation

A meta-model of the input-output data of a computationally expensive simulation is often employed for prediction, optimization, or sensitivity analysis purposes. Fitting is enabled by a designed experiment, and for computationally expensive simulations, the design efficiency is of importance. Heteroscedasticity in simulation output is common, and it is potentially beneficial to induce dependence through the reuse of pseudo-random number streams to reduce the variance of the meta-model parameter estimators. In this paper, we develop a computational approach to robust design for computer experiments without the need to assume independence or identical distribution of errors. Through explicit inclusion of the variance or correlation structures into the meta-model distribution, either maximum likelihood estimation or generalized estimating equations can be employed to obtain an appropriate Fisher information matrix. Robust designs can then be computationally sought which maximize some relevant summary measure of this matrix, averaged across a prior distribution of any unknown parameters.

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arXiv2022

Multifidelity multilevel Monte Carlo to accelerate approximate Bayesian parameter inference for partially observed stochastic processes

Models of stochastic processes are widely used in almost all fields of science. Theory validation, parameter estimation, and prediction all require model calibration and statistical inference using data. However, data are almost always incomplete observations of reality. This leads to a great challenge for statistical inference because the likelihood function will be intractable for almost all partially observed stochastic processes. This renders many statistical methods, especially within a Bayesian framework, impossible to implement. Therefore, computationally expensive likelihood-free approaches are applied that replace likelihood evaluations with realisations of the model and observation process. For accurate inference, however, likelihood-free techniques may require millions of expensive stochastic simulations. To address this challenge, we develop a new method based on recent advances in multilevel and multifidelity. Our approach combines the multilevel Monte Carlo telescoping summation, applied to a sequence of approximate Bayesian posterior targets, with a multifidelity rejection sampler to minimise the number of computationally expensive exact simulations required for accurate inference. We present the derivation of our new algorithm for likelihood-free Bayesian inference, discuss practical implementation details, and demonstrate substantial performance improvements. Using examples from systems biology, we demonstrate improvements of more than two orders of magnitude over standard rejection sampling techniques. Our approach is generally applicable to accelerate other sampling schemes, such as sequential Monte Carlo, to enable feasible Bayesian analysis for realistic practical applications in physics, chemistry, biology, epidemiology, ecology and economics.

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arXiv2021

Rapid Bayesian inference for expensive stochastic models

Almost all fields of science rely upon statistical inference to estimate unknown parameters in theoretical and computational models. While the performance of modern computer hardware continues to grow, the computational requirements for the simulation of models are growing even faster. This is largely due to the increase in model complexity, often including stochastic dynamics, that is necessary to describe and characterize phenomena observed using modern, high resolution, experimental techniques. Such models are rarely analytically tractable, meaning that extremely large numbers of stochastic simulations are required for parameter inference. In such cases, parameter inference can be practically impossible. In this work, we present new computational Bayesian techniques that accelerate inference for expensive stochastic models by using computationally inexpensive approximations to inform feasible regions in parameter space, and through learning transforms that adjust the biased approximate inferences to closer represent the correct inferences under the expensive stochastic model. Using topical examples from ecology and cell biology, we demonstrate a speed improvement of an order of magnitude without any loss in accuracy. This represents a substantial improvement over current state-of-the-art methods for Bayesian computations when appropriate model approximations are available.

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arXiv2020

Vector operations for accelerating expensive Bayesian computations -- a tutorial guide

Many applications in Bayesian statistics are extremely computationally intensive. However, they are often inherently parallel, making them prime targets for modern massively parallel processors. Multi-core and distributed computing is widely applied in the Bayesian community, however, very little attention has been given to fine-grain parallelisation using single instruction multiple data (SIMD) operations that are available on most modern commodity CPUs and is the basis of GPGPU computing. In this work, we practically demonstrate, using standard programming libraries, the utility of the SIMD approach for several topical Bayesian applications. We show that SIMD can improve the floating point arithmetic performance resulting in up to $6\times$ improvement in serial algorithm performance. Importantly, these improvements are multiplicative to any gains achieved through multi-core processing. We illustrate the potential of SIMD for accelerating Bayesian computations and provide the reader with techniques for exploiting modern massively parallel processing environments using standard tools.

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