arXiv subjects

Kody J. H. Law

Publications and source records attributed to Kody J. H. Law.

At least 19 recordsLinked to original sources

arXiv2026

Theoretical and Practical Advances in Hierarchical Bayesian Deep Learning Methodology

Reliable uncertainty quantification remains an important challenge in AI. Hierarchical Bayesian methods provide a principled framework for this by representing unknown quantities through posterior distributions. Joint inference of neural-network parameters and prior hyperparameters is challenging for conventional Markov chain Monte Carlo (MCMC) methods due to strong dependencies. In this work, we introduce the multilevel particle marginal Metropolis-Hastings (MLPMMH) method, which combines pseudo-marginal inference for the hyperparameters with coupled sequential Monte Carlo (SMC) across hierarchy of network-width truncations for conditional parameter inference. The hierarchy is induced by a trace-class neural network (TNN) prior with width-dependent decay, motivated empirically by the compressible structure observed in trained neural-network parameters. Under standard multilevel coupling assumptions, we establish that MLPMMH achieves mean-square error (MSE) $\mathcal{O}(\varepsilon^2)$ at expected computational cost $\mathcal{O}(\varepsilon^{-2})$, and verify the predicted rate on a Bayesian regression problem. To address larger-scale applications, we further introduce S-MLPMMH, a practical approximation that replaces the exact sampling components with a PCA-based hierarchy and scalable Bayesian Monte Carlo. Experiments on MNIST demonstrate competitive predictive performance and uncertainty quantification while exploiting the parallel structure of the approximation. Software has been made publicly available at https://github.com/submission-code-anon/mlpmmh-anon.

cs.LG↗

arXiv2025

Scalable Bayesian Monte Carlo: fast uncertainty estimation beyond deep ensembles

This work introduces a new method designed for Bayesian deep learning called scalable Bayesian Monte Carlo (SBMC). The method is comprised of a model and an algorithm. The model interpolates between a point estimator and the posterior. The algorithm is a parallel implementation of sequential Monte Carlo sampler (SMC$_\parallel$) or Markov chain Monte Carlo (MCMC$_\parallel$). We collectively refer to these consistent (asymptotically unbiased) algorithms as Bayesian Monte Carlo (BMC), and any such algorithm can be used in our SBMC method. The utility of the method is demonstrated on practical examples: MNIST, CIFAR, IMDb. A systematic numerical study reveals that for the same wall-clock time as state-of-the-art (SOTA) methods like deep ensembles (DE), SBMC achieves comparable or better accuracy and substantially improved uncertainty quantification (UQ)--in particular, epistemic UQ. This is demonstrated on the downstream task of estimating the confidence in predictions, which can be used for reliability assessment or abstention decisions.

stat.ML↗

arXiv2025

Comparison of parallel SMC and MCMC for Bayesian deep learning

This work systematically compares parallel implementations of consistent (asymptotically unbiased) Bayesian deep learning algorithms: sequential Monte Carlo sampler (SMC$_\parallel$) or Markov chain Monte Carlo (MCMC$_\parallel$). We provide a proof of convergence for SMC$_\parallel$ showing that it theoretically achieves the same level of convergence as a single monolithic SMC sampler, while the reduced communication lowers wall-clock time. It is well-known that the first samples from MCMC need to be discarded to eliminate initialization bias, and that the number of discarded samples must grow like the logarithm of the number of parallel chains to control that bias for MCMC$_\parallel$. A systematic empirical numerical study on MNIST, CIFAR, and IMDb, reveals that parallel implementations of both methods perform comparably to non-parallel implementations in terms of performance and total cost, and also comparably to each other. However, both methods still require a large wall-clock time, and suffer from catastrophic non-convergence if they aren't run for long enough.

stat.ML↗

arXiv2025

Bayesian Deep Learning with Multilevel Trace-class Neural Networks

In this article we consider Bayesian inference associated to deep neural networks (DNNs) and in particular, trace-class neural network (TNN) priors which can be preferable to traditional DNNs as (a) they are identifiable and (b) they possess desirable convergence properties. TNN priors are defined on functions with infinitely many hidden units, and have strongly convergent Karhunen-Loeve-type approximations with finitely many hidden units. A practical hurdle is that the Bayesian solution is computationally demanding, requiring simulation methods, so approaches to drive down the complexity are needed. In this paper, we leverage the strong convergence of TNN in order to apply Multilevel Monte Carlo (MLMC) to these models. In particular, an MLMC method that was introduced is used to approximate posterior expectations of Bayesian TNN models with optimal computational complexity, and this is mathematically proved. The results are verified with several numerical experiments on model problems arising in machine learning, including regression, classification, and reinforcement learning.

stat.CO↗

arXiv2025

Unorthodox parallelization for Bayesian quantum state estimation

Quantum state tomography (QST) allows for the reconstruction of quantum states through measurements and some inference technique under the assumption of repeated state preparations. Bayesian inference provides a promising platform to achieve both efficient QST and accurate uncertainty quantification, yet is generally plagued by the computational limitations associated with long Markov chains. In this work, we present a novel Bayesian QST approach that leverages modern distributed parallel computer architectures to efficiently sample a $D$-dimensional Hilbert space. Using a parallelized preconditioned Crank--Nicholson Metropolis-Hastings algorithm, we demonstrate our approach on simulated data and experimental results from IBM Quantum systems up to four qubits, showing significant speedups through parallelization. Although highly unorthodox in pooling independent Markov chains, our method proves remarkably practical, with validation ex post facto via diagnostics like the intrachain autocorrelation time. We conclude by discussing scalability to higher-dimensional systems, offering a path toward efficient and accurate Bayesian characterization of large quantum systems.

quant-ph↗

arXiv2024

Accelerating Look-ahead in Bayesian Optimization: Multilevel Monte Carlo is All you Need

We leverage multilevel Monte Carlo (MLMC) to improve the performance of multi-step look-ahead Bayesian optimization (BO) methods that involve nested expectations and maximizations. Often these expectations must be computed by Monte Carlo (MC). The complexity rate of naive MC degrades for nested operations, whereas MLMC is capable of achieving the canonical MC convergence rate for this type of problem, independently of dimension and without any smoothness assumptions. Our theoretical study focuses on the approximation improvements for twoand three-step look-ahead acquisition functions, but, as we discuss, the approach is generalizable in various ways, including beyond the context of BO. Our findings are verified numerically and the benefits of MLMC for BO are illustrated on several benchmark examples. Code is available at https://github.com/Shangda-Yang/MLMCBO .

stat.ML↗

arXiv2024

Digital Fingerprinting of Microstructures

Finding efficient means of fingerprinting microstructural information is a critical step towards harnessing data-centric machine learning approaches. A statistical framework is systematically developed for compressed characterisation of a population of images, which includes some classical computer vision methods as special cases. The focus is on materials microstructure. The ultimate purpose is to rapidly fingerprint sample images in the context of various high-throughput design/make/test scenarios. This includes, but is not limited to, quantification of the disparity between microstructures for quality control, classifying microstructures, predicting materials properties from image data and identifying potential processing routes to engineer new materials with specific properties. Here, we consider microstructure classification and utilise the resulting features over a range of related machine learning tasks, namely supervised, semi-supervised, and unsupervised learning. The approach is applied to two distinct datasets to illustrate various aspects and some recommendations are made based on the findings. In particular, methods that leverage transfer learning with convolutional neural networks (CNNs), pretrained on the ImageNet dataset, are generally shown to outperform other methods. Additionally, dimensionality reduction of these CNN-based fingerprints is shown to have negligible impact on classification accuracy for the supervised learning approaches considered. In situations where there is a large dataset with only a handful of images labelled, graph-based label propagation to unlabelled data is shown to be favourable over discarding unlabelled data and performing supervised learning. In particular, label propagation by Poisson learning is shown to be highly effective at low label rates.

cs.CV↗

arXiv2023

A randomized multi-index sequential Monte Carlo method

We consider the problem of estimating expectations with respect to a target distribution with an unknown normalizing constant, and where even the unnormalized target needs to be approximated at finite resolution. Under such an assumption, this work builds upon a recently introduced multi-index Sequential Monte Carlo (SMC) ratio estimator, which provably enjoys the complexity improvements of multi-index Monte Carlo (MIMC) and the efficiency of SMC for inference. The present work leverages a randomization strategy to remove bias entirely, which simplifies estimation substantially, particularly in the MIMC context, where the choice of index set is otherwise important. Under reasonable assumptions, the proposed method provably achieves the same canonical complexity of MSE$^{-1}$ as the original method (where MSE is mean squared error), but without discretization bias. It is illustrated on examples of Bayesian inverse and spatial statistics problems.

math.NA↗

arXiv2023

Multi-index Sequential Monte Carlo ratio estimators for Bayesian Inverse problems

We consider the problem of estimating expectations with respect to a target distribution with an unknown normalizing constant, and where even the unnormalized target needs to be approximated at finite resolution. This setting is ubiquitous across science and engineering applications, for example in the context of Bayesian inference where a physics-based model governed by an intractable partial differential equation (PDE) appears in the likelihood. A multi-index Sequential Monte Carlo (MISMC) method is used to construct ratio estimators which provably enjoy the complexity improvements of multi-index Monte Carlo (MIMC) as well as the efficiency of Sequential Monte Carlo (SMC) for inference. In particular, the proposed method provably achieves the canonical complexity of MSE$^{-1}$, while single level methods require MSE$^{-ξ}$ for $ξ>1$. This is illustrated on examples of Bayesian inverse problems with an elliptic PDE forward model in $1$ and $2$ spatial dimensions, where $ξ=5/4$ and $ξ=3/2$, respectively. It is also illustrated on a more challenging log Gaussian process models, where single level complexity is approximately $ξ=9/4$ and multilevel Monte Carlo (or MIMC with an inappropriate index set) gives $ξ= 5/4 + ω$, for any $ω> 0$, whereas our method is again canonical.

math.NA↗

arXiv2021

Sparse online variational Bayesian regression

This work considers variational Bayesian inference as an inexpensive and scalable alternative to a fully Bayesian approach in the context of sparsity-promoting priors. In particular, the priors considered arise from scale mixtures of Normal distributions with a generalized inverse Gaussian mixing distribution. This includes the variational Bayesian LASSO as an inexpensive and scalable alternative to the Bayesian LASSO introduced in [65]. It also includes a family of priors which more strongly promote sparsity. For linear models the method requires only the iterative solution of deterministic least squares problems. Furthermore, for p unknown covariates the method can be implemented exactly online with a cost of $O(p^3)$ in computation and $O(p^2)$ in memory per iteration -- in other words, the cost per iteration is independent of n, and in principle infinite data can be considered. For large $p$ an approximation is able to achieve promising results for a cost of $O(p)$ per iteration, in both computation and memory. Strategies for hyper-parameter tuning are also considered. The method is implemented for real and simulated data. It is shown that the performance in terms of variable selection and uncertainty quantification of the variational Bayesian LASSO can be comparable to the Bayesian LASSO for problems which are tractable with that method, and for a fraction of the cost. The present method comfortably handles $n = 65536$, $p = 131073$ on a laptop in less than 30 minutes, and $n = 10^5$, $p = 2.1 \times 10^6$ overnight.

stat.CO↗

arXiv2021

Randomized multilevel Monte Carlo for embarrassingly parallel inference

This position paper summarizes a recently developed research program focused on inference in the context of data centric science and engineering applications, and forecasts its trajectory forward over the next decade. Often one endeavours in this context to learn complex systems in order to make more informed predictions and high stakes decisions under uncertainty. Some key challenges which must be met in this context are robustness, generalizability, and interpretability. The Bayesian framework addresses these three challenges elegantly, while bringing with it a fourth, undesirable feature: it is typically far more expensive than its deterministic counterparts. In the 21st century, and increasingly over the past decade, a growing number of methods have emerged which allow one to leverage cheap low-fidelity models in order to precondition algorithms for performing inference with more expensive models and make Bayesian inference tractable in the context of high-dimensional and expensive models. Notable examples are multilevel Monte Carlo (MLMC), multi-index Monte Carlo (MIMC), and their randomized counterparts (rMLMC), which are able to provably achieve a dimension-independent (including $\infty-$dimension) canonical complexity rate with respect to mean squared error (MSE) of $1/$MSE. Some parallelizability is typically lost in an inference context, but recently this has been largely recovered via novel double randomization approaches. Such an approach delivers i.i.d. samples of quantities of interest which are unbiased with respect to the infinite resolution target distribution. Over the coming decade, this family of algorithms has the potential to transform data centric science and engineering, as well as classical machine learning applications such as deep learning, by scaling up and scaling out fully Bayesian inference.

stat.CO↗

arXiv2021

Unbiased inference for discretely observed hidden Markov model diffusions

We develop a Bayesian inference method for diffusions observed discretely and with noise, which is free of discretisation bias. Unlike existing unbiased inference methods, our method does not rely on exact simulation techniques. Instead, our method uses standard time-discretised approximations of diffusions, such as the Euler--Maruyama scheme. Our approach is based on particle marginal Metropolis--Hastings, a particle filter, randomised multilevel Monte Carlo, and importance sampling type correction of approximate Markov chain Monte Carlo. The resulting estimator leads to inference without a bias from the time-discretisation as the number of Markov chain iterations increases. We give convergence results and recommend allocations for algorithm inputs. Our method admits a straightforward parallelisation, and can be computationally efficient. The user-friendly approach is illustrated on three examples, where the underlying diffusion is an Ornstein--Uhlenbeck process, a geometric Brownian motion, and a 2d non-reversible Langevin equation.

stat.ME↗

arXiv2021

On Unbiased Estimation for Discretized Models

In this article, we consider computing expectations w.r.t. probability measures which are subject to discretization error. Examples include partially observed diffusion processes or inverse problems, where one may have to discretize time and/or space, in order to practically work with the probability of interest. Given access only to these discretizations, we consider the construction of unbiased Monte Carlo estimators of expectations w.r.t. such target probability distributions. It is shown how to obtain such estimators using a novel adaptation of randomization schemes and Markov simulation methods. Under appropriate assumptions, these estimators possess finite variance and finite expected cost. There are two important consequences of this approach: (i) unbiased inference is achieved at the canonical complexity rate, and (ii) the resulting estimators can be generated independently, thereby allowing strong scaling to arbitrarily many parallel processors. Several algorithms are presented, and applied to some examples of Bayesian inference problems, with both simulated and real observed data.

stat.CO↗

arXiv2021

Materials Fingerprinting Classification

Significant progress in many classes of materials could be made with the availability of experimentally-derived large datasets composed of atomic identities and three-dimensional coordinates. Methods for visualizing the local atomic structure, such as atom probe tomography (APT), which routinely generate datasets comprised of millions of atoms, are an important step in realizing this goal. However, state-of-the-art APT instruments generate noisy and sparse datasets that provide information about elemental type, but obscure atomic structures, thus limiting their subsequent value for materials discovery. The application of a materials fingerprinting process, a machine learning algorithm coupled with topological data analysis, provides an avenue by which here-to-fore unprecedented structural information can be extracted from an APT dataset. As a proof of concept, the material fingerprint is applied to high-entropy alloy APT datasets containing body-centered cubic (BCC) and face-centered cubic (FCC) crystal structures. A local atomic configuration centered on an arbitrary atom is assigned a topological descriptor, with which it can be characterized as a BCC or FCC lattice with near perfect accuracy, despite the inherent noise in the dataset. This successful identification of a fingerprint is a crucial first step in the development of algorithms which can extract more nuanced information, such as chemical ordering, from existing datasets of complex materials.

cond-mat.mtrl-sci↗

arXiv2020

A Bayesian analysis of classical shadows

The method of classical shadows heralds unprecedented opportunities for quantum estimation with limited measurements [H.-Y. Huang, R. Kueng, and J. Preskill, Nat. Phys. 16, 1050 (2020)]. Yet its relationship to established quantum tomographic approaches, particularly those based on likelihood models, remains unclear. In this article, we investigate classical shadows through the lens of Bayesian mean estimation (BME). In direct tests on numerical data, BME is found to attain significantly lower error on average, but classical shadows prove remarkably more accurate in specific situations -- such as high-fidelity ground truth states -- which are improbable in a fully uniform Hilbert space. We then introduce an observable-oriented pseudo-likelihood that successfully emulates the dimension-independence and state-specific optimality of classical shadows, but within a Bayesian framework that ensures only physical states. Our research reveals how classical shadows effect important departures from conventional thinking in quantum state estimation, as well as the utility of Bayesian methods for uncovering and formalizing statistical assumptions.

quant-ph↗

arXiv2020

Multi-Index Sequential Monte Carlo Methods for partially observed Stochastic Partial Differential Equations

In this paper we consider sequential joint state and static parameter estimation given discrete time observations associated to a partially observed stochastic partial differential equation (SPDE). It is assumed that one can only estimate the hidden state using a discretization of the model. In this context, it is known that the multi-index Monte Carlo (MIMC) method of [11] can be used to improve over direct Monte Carlo from the most precise discretizaton. However, in the context of interest, it cannot be directly applied, but rather must be used within another advanced method such as sequential Monte Carlo (SMC). We show how one can use the MIMC method by renormalizing the MI identity and approximating the resulting identity using the SMC$^2$ method of [5]. We prove that our approach can reduce the cost to obtain a given mean square error (MSE), relative to just using SMC$^2$ on the most precise discretization. We demonstrate this with some numerical examples.

math.NA↗

arXiv2020

Unbiased Estimation of the Gradient of the Log-Likelihood in Inverse Problems

We consider the problem of estimating a parameter associated to a Bayesian inverse problem. Treating the unknown initial condition as a nuisance parameter, typically one must resort to a numerical approximation of gradient of the log-likelihood and also adopt a discretization of the problem in space and/or time. We develop a new methodology to unbiasedly estimate the gradient of the log-likelihood with respect to the unknown parameter, i.e. the expectation of the estimate has no discretization bias. Such a property is not only useful for estimation in terms of the original stochastic model of interest, but can be used in stochastic gradient algorithms which benefit from unbiased estimates. Under appropriate assumptions, we prove that our estimator is not only unbiased but of finite variance. In addition, when implemented on a single processor, we show that the cost to achieve a given level of error is comparable to multilevel Monte Carlo methods, both practically and theoretically. However, the new algorithm provides the possibility for parallel computation on arbitrarily many processors without any loss of efficiency, asymptotically. In practice, this means any precision can be achieved in a fixed, finite constant time, provided that enough processors are available.

stat.ME↗

arXiv2020

Multilevel ensemble Kalman filtering for spatio-temporal processes

We design and analyse the performance of a multilevel ensemble Kalman filter method (MLEnKF) for filtering settings where the underlying state-space model is an infinite-dimensional spatio-temporal process. We consider underlying models that needs to be simulated by numerical methods, with discretization in both space and time. The multilevel Monte Carlo (MLMC) sampling strategy, achieving variance reduction through pairwise coupling of ensemble particles on neighboring resolutions, is used in the sample-moment step of MLEnKF to produce an efficient hierarchical filtering method for spatio-temporal models. Under sufficient regularity, MLEnKF is proven to be more efficient for weak approximations than EnKF, asymptotically in the large-ensemble and fine-numerical-resolution limit. Numerical examples support our theoretical findings.

math.NA↗