Idealised as universal approximators, learners such as neural networks can be viewed as "variable functions" that may become one of a range of concrete functions after training. In the same way that equations constrain the possible values of variables in algebra, we may view objective functions as constraints on the behaviour of learners. We extract the equivalences perfectly optimised objective functions impose, calling them "tasks". For these tasks, we develop a formal graphical language that allows us to: (1) separate the core tasks of a behaviour from its implementation details; (2) reason about and design behaviours model-agnostically; and (3) simply describe and unify approaches in machine learning across domains. As proof-of-concept, we design a novel task that enables converting classifiers into generative models we call "manipulators", which we implement by directly translating task specifications into code. The resulting models exhibit capabilities such as style transfer and interpretable latent-space editing, without the need for custom architectures, adversarial training or random sampling. We formally relate the behaviour of manipulators to GANs, and empirically demonstrate their competitive performance with VAEs. We report on experiments across vision and language domains aiming to characterise manipulators as approximate Bayesian inversions of discriminative classifiers.

We propose an operator learning approach to accelerate geometric Markov chain Monte Carlo (MCMC) for solving infinite-dimensional nonlinear Bayesian inverse problems. While geometric MCMC employs high-quality proposals that adapt to posterior local geometry, it requires computing local gradient and Hessian information of the log-likelihood, incurring a high cost when the parameter-to-observable (PtO) map is defined through expensive model simulations. We consider a delayed-acceptance geometric MCMC method driven by a neural operator surrogate of the PtO map, where the proposal is designed to exploit fast surrogate approximations of the log-likelihood and, simultaneously, its gradient and Hessian. To achieve a substantial speedup, the surrogate needs to be accurate in predicting both the observable and its parametric derivative (the derivative of the observable with respect to the parameter). Training such a surrogate via conventional operator learning using input--output samples often demands a prohibitively large number of model simulations. In this work, we present an extension of derivative-informed operator learning [O'Leary-Roseberry et al., J. Comput. Phys., 496 (2024)] using input--output--derivative training samples. Such a learning method leads to derivative-informed neural operator (DINO) surrogates that accurately predict the observable and its parametric derivative at a significantly lower training cost than the conventional method. Cost and error analysis for reduced basis DINO surrogates are provided. Numerical studies on PDE-constrained Bayesian inversion demonstrate that DINO-driven MCMC generates effective posterior samples 3--9 times faster than geometric MCMC and 60--97 times faster than prior geometry-based MCMC. Furthermore, the training cost of DINO surrogates breaks even after collecting merely 10--25 effective posterior samples compared to geometric MCMC.

Bayes' rule tells us how to invert a causal process in order to update our beliefs in light of new evidence. If the process is believed to have a complex compositional structure, we may observe that the inversion of the whole can be computed piecewise in terms of the component processes. We study the structure of this compositional rule, noting that it relates to the lens pattern in functional programming. Working in a suitably general axiomatic presentation of a category of Markov kernels, we see how we can think of Bayesian inversion as a particular instance of a state-dependent morphism in a fibred category. We discuss the compositional nature of this, formulated as a functor on the underlying category and explore how this can used for a more type-driven approach to statistical inference.

Optimal design of experiments for Bayesian inverse problems has recently gained wide popularity and attracted much attention, especially in the computational science and Bayesian inversion communities. An optimal design maximizes a predefined utility function that is formulated in terms of the elements of an inverse problem, an example being optimal sensor placement for parameter identification. The state-of-the-art algorithmic approaches following this simple formulation generally overlook misspecification of the elements of the inverse problem, such as the prior or the measurement uncertainties. This work presents an efficient algorithmic approach for designing optimal experimental design schemes for Bayesian inverse problems such that the optimal design is robust to misspecification of elements of the inverse problem. Specifically, we consider a worst-case scenario approach for the uncertain or misspecified parameters, formulate robust objectives, and propose an algorithmic approach for optimizing such objectives. Both relaxation and stochastic solution approaches are discussed with detailed analysis and insight into the interpretation of the problem and the proposed algorithmic approach. Extensive numerical experiments to validate and analyze the proposed approach are carried out for sensor placement in a parameter identification problem.

Inspired by the foundational works by Spivak and Fong and Cruttwell et al., we introduce a categorical framework to formalize Bayesian inference and learning. The two key ideas at play here are the notions of Bayesian inversions and the functor GL as constructed by Cruttwell et al.. In this context, we find that Bayesian learning is the simplest case of the learning paradigm. We then obtain categorical formulations of batch and sequential Bayes updates while also verifying that the two coincide in a specific example.

Bayesian geoacoustic inversion problems are conventionally solved by Markov chain Monte Carlo methods or its variants, which are computationally expensive. This paper extends the classic Bayesian geoacoustic inversion framework using the mixture density network (MDN), which provides a much more efficient way to solve geoacoustic inversion problems in Bayesian inference framework. Some important geoacoustic statistics of Bayesian geoacoustic inversion are derived from the multidimensional posterior probability density (PPD) using the MDN theory. These statistics make it convenient to train the network directly on the whole parameter space and get the multidimensional PPD of model parameters. The network is trained on a simulated dataset of surface-wave dispersion curves with shear-wave velocities as labels. The results show that the network gives reliable predictions and has good generalization performance on unseen data. Once trained, the network can rapidly (within seconds) give a fully probabilistic solution which is comparable to Monte Carlo methods. It provides an promissing approach for real-time inversion.

Deconvolution is a fundamental inverse problem in signal processing and the prototypical model for recovering a signal from its noisy measurement. Nevertheless, the majority of model-based inversion techniques require knowledge on the convolution kernel to recover an accurate reconstruction and additionally prior assumptions on the regularity of the signal are needed. To overcome these limitations, we parametrise the convolution kernel and prior length-scales, which are then jointly estimated in the inversion procedure. The proposed framework of blind hierarchical deconvolution enables accurate reconstructions of functions with varying regularity and unknown kernel size and can be solved efficiently with an empirical Bayes two-step procedure, where hyperparameters are first estimated by optimisation and other unknowns then by an analytical formula.

Carbon capture and storage (CCS) can aid decarbonization of the atmosphere to limit further global temperature increases. A framework utilizing unsupervised learning is used to generate a range of subsurface geologic volumes to investigate potential sites for long-term storage of carbon dioxide. Generative adversarial networks are used to create geologic volumes, with a further neural network used to sample the posterior distribution of a trained Generator conditional to sparsely sampled physical measurements. These generative models are further conditioned to historic dynamic fluid flow data through Bayesian inversion to improve the resolution of the forecast of the storage capacity of injected carbon dioxide.

Nanowire field-effect sensors have recently been developed for label-free detection of biomolecules. In this work, we introduce a computational technique based on Bayesian estimation to determine the physical parameters of the sensor and, more importantly, the properties of the analyte molecules. To that end, we first propose a PDE based model to simulate the device charge transport and electrochemical behavior. Then, the adaptive Metropolis algorithm with delayed rejection (DRAM) is applied to estimate the posterior distribution of unknown parameters, namely molecule charge density, molecule density, doping concentration, and electron and hole mobilities. We determine the device and molecules properties simultaneously, and we also calculate the molecule density as the only parameter after having determined the device parameters. This approach makes it possible not only to determine unknown parameters, but it also shows how well each parameter can be determined by yielding the probability density function (pdf).

Characterizing statistical properties of solutions of inverse problems is essential for decision making. Bayesian inversion offers a tractable framework for this purpose, but current approaches are computationally unfeasible for most realistic imaging applications in the clinic. We introduce two novel deep learning based methods for solving large-scale inverse problems using Bayesian inversion: a sampling based method using a WGAN with a novel mini-discriminator and a direct approach that trains a neural network using a novel loss function. The performance of both methods is demonstrated on image reconstruction in ultra low dose 3D helical CT. We compute the posterior mean and standard deviation of the 3D images followed by a hypothesis test to assess whether a "dark spot" in the liver of a cancer stricken patient is present. Both methods are computationally efficient and our evaluation shows very promising performance that clearly supports the claim that Bayesian inversion is usable for 3D imaging in time critical applications.