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We propose a new Riemannian gradient descent method for computing spherical area-preserving mappings of topological spheres using a Riemannian retraction-based framework with theoretically guaranteed convergence. The objective function is based on the stretch energy functional, and the minimization is constrained on a power manifold of unit spheres embedded in 3-dimensional Euclidean space. Numerical experiments on several mesh models demonstrate the accuracy and stability of the proposed framework. Comparisons with two existing state-of-the-art methods for computing area-preserving mappings demonstrate that our algorithm is both competitive and more efficient. Finally, we present a concrete application to the problem of landmark-aligned surface registration of two brain models.

Mediation analysis aims to decipher the underlying causal mechanisms between an exposure, an outcome, and intermediate variables called mediators. Initially developed for fixed-time mediator and outcome, it has been extended to the framework of longitudinal data by discretizing the assessment times of mediator and outcome. Yet, processes in play in longitudinal studies are usually defined in continuous time and measured at irregular and subject-specific visits. This is the case in dementia research when cerebral and cognitive changes measured at planned visits in cohorts are of interest. We thus propose a methodology to estimate the causal mechanisms between a time-fixed exposure ($X$), a mediator process ($\mathcal{M}_t$) and an outcome process ($\mathcal{Y}_t$) both measured repeatedly over time in the presence of a time-dependent confounding process ($\mathcal{L}_t$). We consider three types of causal estimands, the natural effects, path-specific effects and randomized interventional analogues to natural effects, and provide identifiability assumptions. We employ a dynamic multivariate model based on differential equations for their estimation. The performance of the methods are explored in simulations, and we illustrate the method in two real-world examples motivated by the 3C cerebral aging study to assess: (1) the effect of educational level on functional dependency through depressive symptomatology and cognitive functioning, and (2) the effect of a genetic factor on cognitive functioning potentially mediated by vascular brain lesions and confounded by neurodegeneration.

Bayesian inference for complex models with an intractable likelihood can be tackled using algorithms performing many calls to computer simulators. These approaches are collectively known as "simulation-based inference" (SBI). Recent SBI methods have made use of neural networks (NN) to provide approximate, yet expressive constructs for the unavailable likelihood function and the posterior distribution. However, they do not generally achieve an optimal trade-off between accuracy and computational demand. In this work, we propose an alternative that provides both approximations to the likelihood and the posterior distribution, using structured mixtures of probability distributions. Our approach produces accurate posterior inference when compared to state-of-the-art NN-based SBI methods, while exhibiting a much smaller computational footprint. We illustrate our results on several benchmark models from the SBI literature.

We establish an invariance principle for polynomial functions of $n$ independent high-dimensional random vectors, and also show that the obtained rates are nearly optimal. Both the dimension of the vectors and the degree of the polynomial are permitted to grow with $n$. Specifically, we obtain a finite sample upper bound for the error of approximation by a polynomial of Gaussians, measured in Kolmogorov distance, and extend it to functions that are approximately polynomial in a mean squared error sense. We give a corresponding lower bound that shows the invariance principle holds up to polynomial degree $o(\log n)$. The proof is constructive and adapts an asymmetrisation argument due to V. V. Senatov. As applications, we obtain a higher-order delta method with possibly non-Gaussian limits, and generalise a number of known results on high-dimensional and infinite-order U-statistics, and on fluctuations of subgraph counts.

Generative diffusion models have achieved spectacular performance in many areas of generative modeling. While the fundamental ideas behind these models come from non-equilibrium physics, variational inference and stochastic calculus, in this paper we show that many aspects of these models can be understood using the tools of equilibrium statistical mechanics. Using this reformulation, we show that generative diffusion models undergo second-order phase transitions corresponding to symmetry breaking phenomena. We show that these phase-transitions are always in a mean-field universality class, as they are the result of a self-consistency condition in the generative dynamics. We argue that the critical instability that arises from the phase transitions lies at the heart of their generative capabilities, which are characterized by a set of mean field critical exponents. Furthermore, using the statistical physics of disordered systems, we show that memorization can be understood as a form of critical condensation corresponding to a disordered phase transition. Finally, we show that the dynamic equation of the generative process can be interpreted as a stochastic adiabatic transformation that minimizes the free energy while keeping the system in thermal equilibrium.

Explicit time integration schemes coupled with Galerkin discretizations of time-dependent partial differential equations require solving a linear system with the mass matrix at each time step. For applications in structural dynamics, the solution of the linear system is frequently approximated through so-called mass lumping, which consists in replacing the mass matrix by some diagonal approximation. Mass lumping has been widely used in engineering practice for decades already and has a sound mathematical theory supporting it for finite element methods using the classical Lagrange basis. However, the theory for more general basis functions is still missing. Our paper partly addresses this shortcoming. Some special and practically relevant properties of lumped mass matrices are proved and we discuss how these properties naturally extend to banded and Kronecker product matrices whose structure allows to solve linear systems very efficiently. Our theoretical results are applied to isogeometric discretizations but are not restricted to them.

This article aims to provide approximate solutions for the non-linear collision-induced breakage equation using two different semi-analytical schemes, i.e., variational iteration method (VIM) and optimized decomposition method (ODM). The study also includes the detailed convergence analysis and error estimation for ODM in the case of product collisional ($K(\epsilon,\rho)=\epsilon\rho$) and breakage ($b(\epsilon,\rho,\sigma)=\frac{2}{\rho}$) kernels with an exponential decay initial condition. By contrasting estimated concentration function and moments with exact solutions, the novelty of the suggested approaches is presented considering three numerical examples. Interestingly, in one case, VIM provides a closed-form solution, however, finite term series solutions obtained via both schemes supply a great approximation for the concentration function and moments.

The non-linear collision-induced breakage equation has significant applications in particulate processes. Two semi-analytical techniques, namely homotopy analysis method (HAM) and accelerated homotopy perturbation method (AHPM) are investigated along with the well-known finite volume method (FVM) to comprehend the dynamical behavior of the non-linear system, i.e., the concentration function, the total number and the total mass of the particles in the system. The theoretical convergence analyses of the series solutions of HAM and AHPM are discussed. In addition, the error estimations of the truncated solutions of both methods equip the maximum absolute error bound. To justify the applicability and accuracy of these methods, numerical simulations are compared with the findings of FVM and analytical solutions considering three physical problems.

We consider fully discrete finite element approximations for a semilinear optimal control system of partial differential equations in two cases: for distributed and Robin boundary control. The ecological predator-prey optimal control model is approximated by conforming finite element methods mimicking the spatial part, while a discontinuous Galerkin method is used for the time discretization. We investigate the sensitivity of the solution distance from the target function, in cases with smooth and rough initial data. We employ low, and higher-order polynomials in time and space whenever proper regularity is present. The approximation schemes considered are with and without control constraints, driving efficiently the system to desired states realized using non-linear gradient methods.

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.