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Computing the marginal likelihood (also called the Bayesian model evidence) is an important task in Bayesian model selection, providing a principled quantitative way to compare models. The learned harmonic mean estimator solves the exploding variance problem of the original harmonic mean estimation of the marginal likelihood. The learned harmonic mean estimator learns an importance sampling target distribution that approximates the optimal distribution. While the approximation need not be highly accurate, it is critical that the probability mass of the learned distribution is contained within the posterior in order to avoid the exploding variance problem. In previous work a bespoke optimization problem is introduced when training models in order to ensure this property is satisfied. In the current article we introduce the use of normalizing flows to represent the importance sampling target distribution. A flow-based model is trained on samples from the posterior by maximum likelihood estimation. Then, the probability density of the flow is concentrated by lowering the variance of the base distribution, i.e. by lowering its "temperature", ensuring its probability mass is contained within the posterior. This approach avoids the need for a bespoke optimisation problem and careful fine tuning of parameters, resulting in a more robust method. Moreover, the use of normalizing flows has the potential to scale to high dimensional settings. We present preliminary experiments demonstrating the effectiveness of the use of flows for the learned harmonic mean estimator. The harmonic code implementing the learned harmonic mean, which is publicly available, has been updated to now support normalizing flows.

The crystal diffusion variational autoencoder (CDVAE) is a machine learning model that leverages score matching to generate realistic crystal structures that preserve crystal symmetry. In this study, we leverage novel diffusion probabilistic (DP) models to denoise atomic coordinates rather than adopting the standard score matching approach in CDVAE. Our proposed DP-CDVAE model can reconstruct and generate crystal structures whose qualities are statistically comparable to those of the original CDVAE. Furthermore, notably, when comparing the carbon structures generated by the DP-CDVAE model with relaxed structures obtained from density functional theory calculations, we find that the DP-CDVAE generated structures are remarkably closer to their respective ground states. The energy differences between these structures and the true ground states are, on average, 68.1 meV/atom lower than those generated by the original CDVAE. This significant improvement in the energy accuracy highlights the effectiveness of the DP-CDVAE model in generating crystal structures that better represent their ground-state configurations.

We used survival analysis to quantify the impact of postdischarge evaluation and management (E/M) services in preventing hospital readmission or death. Our approach avoids a specific pitfall of applying machine learning to this problem, which is an inflated estimate of the effect of interventions, due to survivors bias -- where the magnitude of inflation may be conditional on heterogeneous confounders in the population. This bias arises simply because in order to receive an intervention after discharge, a person must not have been readmitted in the intervening period. After deriving an expression for this phantom effect, we controlled for this and other biases within an inherently interpretable Bayesian survival framework. We identified case management services as being the most impactful for reducing readmissions overall.

We discuss applications of exact structures and relative homological algebra to the study of invariants of multiparameter persistence modules. This paper is mostly expository, but does contain a pair of novel results. Over finite posets, classical arguments about the relative projective modules of an exact structure make use of Auslander-Reiten theory. One of our results establishes a new adjunction which allows us to "lift" these arguments to certain infinite posets over which Auslander-Reiten theory is not available. We give several examples of this lifting, in particular highlighting the non-existence and existence of resolutions by upsets when working with finitely presentable representations of the plane and of the closure of the positive quadrant, respectively. We then restrict our attention to finite posets. In this setting, we discuss the relationship between the global dimension of an exact structure and the representation dimension of the incidence algebra of the poset. We conclude with our second novel contribution. This is an explicit description of the irreducible morphisms between relative projective modules for several exact structures which have appeared previously in the literature.

The aim of this work is to present a model reduction technique in the framework of optimal control problems for partial differential equations. We combine two approaches used for reducing the computational cost of the mathematical numerical models: domain-decomposition (DD) methods and reduced-order modelling (ROM). In particular, we consider an optimisation-based domain-decomposition algorithm for the parameter-dependent stationary incompressible Navier-Stokes equations. Firstly, the problem is described on the subdomains coupled at the interface and solved through an optimal control problem, which leads to the complete separation of the subdomain problems in the DD method. On top of that, a reduced model for the obtained optimal-control problem is built; the procedure is based on the Proper Orthogonal Decomposition technique and a further Galerkin projection. The presented methodology is tested on two fluid dynamics benchmarks: the stationary backward-facing step and lid-driven cavity flow. The numerical tests show a significant reduction of the computational costs in terms of both the problem dimensions and the number of optimisation iterations in the domain-decomposition algorithm.

An established normative approach for understanding the algorithmic basis of neural computation is to derive online algorithms from principled computational objectives and evaluate their compatibility with anatomical and physiological observations. Similarity matching objectives have served as successful starting points for deriving online algorithms that map onto neural networks (NNs) with point neurons and Hebbian/anti-Hebbian plasticity. These NN models account for many anatomical and physiological observations; however, the objectives have limited computational power and the derived NNs do not explain multi-compartmental neuronal structures and non-Hebbian forms of plasticity that are prevalent throughout the brain. In this article, we unify and generalize recent extensions of the similarity matching approach to address more complex objectives, including a large class of unsupervised and self-supervised learning tasks that can be formulated as symmetric generalized eigenvalue problems or nonnegative matrix factorization problems. Interestingly, the online algorithms derived from these objectives naturally map onto NNs with multi-compartmental neurons and local, non-Hebbian learning rules. Therefore, this unified extension of the similarity matching approach provides a normative framework that facilitates understanding multi-compartmental neuronal structures and non-Hebbian plasticity found throughout the brain.

We present Surjective Sequential Neural Likelihood (SSNL) estimation, a novel method for simulation-based inference in models where the evaluation of the likelihood function is not tractable and only a simulator that can generate synthetic data is available. SSNL fits a dimensionality-reducing surjective normalizing flow model and uses it as a surrogate likelihood function which allows for conventional Bayesian inference using either Markov chain Monte Carlo methods or variational inference. By embedding the data in a low-dimensional space, SSNL solves several issues previous likelihood-based methods had when applied to high-dimensional data sets that, for instance, contain non-informative data dimensions or lie along a lower-dimensional manifold. We evaluate SSNL on a wide variety of experiments and show that it generally outperforms contemporary methods used in simulation-based inference, for instance, on a challenging real-world example from astrophysics which models the magnetic field strength of the sun using a solar dynamo model.

Physics-informed neural networks (PINNs) have emerged as a powerful tool for solving inverse problems, especially in cases where no complete information about the system is known and scatter measurements are available. This is especially useful in hemodynamics since the boundary information is often difficult to model, and high-quality blood flow measurements are generally hard to obtain. In this work, we use the PINNs methodology for estimating reduced-order model parameters and the full velocity field from scatter 2D noisy measurements in the ascending aorta. The results show stable and accurate parameter estimations when using the method with simulated data, while the velocity reconstruction shows dependence on the measurement quality and the flow pattern complexity. The method allows for solving clinical-relevant inverse problems in hemodynamics and complex coupled physical systems.

Nonlinear extensions to the active subspaces method have brought remarkable results for dimension reduction in the parameter space and response surface design. We further develop a kernel-based nonlinear method. In particular we introduce it in a broader mathematical framework that contemplates also the reduction in parameter space of multivariate objective functions. The implementation is thoroughly discussed and tested on more challenging benchmarks than the ones already present in the literature, for which dimension reduction with active subspaces produces already good results. Finally, we show a whole pipeline for the design of response surfaces with the new methodology in the context of a parametric CFD application solved with the Discontinuous Galerkin method.