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We present a scalable Bayesian framework for the analysis of confocal fluorescence spectroscopy data, addressing key limitations in traditional fluorescence correlation spectroscopy methods. Our framework captures molecular motion, microscope optics, and photon detection with high fidelity, enabling statistical inference of molecule trajectories from raw photon count data, introducing a superresolution parameter which further enhances trajectory estimation beyond the native time resolution of data acquisition. To handle the high dimensionality of the arising posterior distribution, we develop a family of Hamiltonian Monte Carlo (HMC) algorithms that leverages the unique characteristics inherent to spectroscopy data analysis. Here, due to the highly-coupled correlation structure of the target posterior distribution, HMC requires the numerical solution of a stiff ordinary differential equation containing a two-scale discrete Laplacian. By considering the spectral properties of this operator, we produce a CFL-type integrator stability condition for the standard St\"ormer-Verlet integrator used in HMC. To circumvent this instability we introduce a semi-implicit (IMEX) method which treats the stiff and non-stiff parts differently, while leveraging the sparse structure of the discrete Laplacian for computational efficiency. Detailed numerical experiments demonstrate that this method improves upon fully explicit approaches, allowing larger HMC step sizes and maintaining second-order accuracy in position and energy. Our framework provides a foundation for extensions to more complex models such as surface constrained molecular motion or motion with multiple diffusion modes.

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Machine learning interatomic potentials (MLIPs) often neglect long-range interactions, such as electrostatic and dispersion forces. In this work, we introduce a straightforward and efficient method to account for long-range interactions by learning a latent variable from local atomic descriptors and applying an Ewald summation to this variable. We demonstrate that in systems including charged and polar molecular dimers, bulk water, and water-vapor interface, standard short-ranged MLIPs can lead to unphysical predictions even when employing message passing. The long-range models effectively eliminate these artifacts, with only about twice the computational cost of short-range MLIPs.

Gradient boosting for decision tree algorithms are increasingly used in actuarial applications as they show superior predictive performance over traditional generalized linear models. Many improvements and sophistications to the first gradient boosting machine algorithm exist. We present in a unified notation, and contrast, all the existing point and probabilistic gradient boosting for decision tree algorithms: GBM, XGBoost, DART, LightGBM, CatBoost, EGBM, PGBM, XGBoostLSS, cyclic GBM, and NGBoost. In this comprehensive numerical study, we compare their performance on five publicly available datasets for claim frequency and severity, of various size and comprising different number of (high cardinality) categorical variables. We explain how varying exposure-to-risk can be handled with boosting in frequency models. We compare the algorithms on the basis of computational efficiency, predictive performance, and model adequacy. LightGBM and XGBoostLSS win in terms of computational efficiency. The fully interpretable EGBM achieves competitive predictive performance compared to the black box algorithms considered. We find that there is no trade-off between model adequacy and predictive accuracy: both are achievable simultaneously.

We establish a general convergence theory of the Rayleigh--Ritz method and the refined Rayleigh--Ritz method for computing some simple eigenpair $(\lambda_{*},x_{*})$ of a given analytic regular nonlinear eigenvalue problem (NEP). In terms of the deviation $\varepsilon$ of $x_{*}$ from a given subspace $\mathcal{W}$, we establish a priori convergence results on the Ritz value, the Ritz vector and the refined Ritz vector. The results show that, as $\varepsilon\rightarrow 0$, there exists a Ritz value that unconditionally converges to $\lambda_*$ and the corresponding refined Ritz vector does so too but the Ritz vector converges conditionally and it may fail to converge and even may not be unique. We also present an error bound for the approximate eigenvector in terms of the computable residual norm of a given approximate eigenpair, and give lower and upper bounds for the error of the refined Ritz vector and the Ritz vector as well as for that of the corresponding residual norms. These results nontrivially extend some convergence results on these two methods for the linear eigenvalue problem to the NEP. Examples are constructed to illustrate the main results.

We propose a method utilizing physics-informed neural networks (PINNs) to solve Poisson equations that serve as control variates in the computation of transport coefficients via fluctuation formulas, such as the Green--Kubo and generalized Einstein-like formulas. By leveraging approximate solutions to the Poisson equation constructed through neural networks, our approach significantly reduces the variance of the estimator at hand. We provide an extensive numerical analysis of the estimators and detail a methodology for training neural networks to solve these Poisson equations. The approximate solutions are then incorporated into Monte Carlo simulations as effective control variates, demonstrating the suitability of the method for moderately high-dimensional problems where fully deterministic solutions are computationally infeasible.

We present a novel class of projected gradient (PG) methods for minimizing a smooth but not necessarily convex function over a convex compact set. We first provide a novel analysis of the "vanilla" PG method, achieving the best-known iteration complexity for finding an approximate stationary point of the problem. We then develop an "auto-conditioned" projected gradient (AC-PG) variant that achieves the same iteration complexity without requiring the input of the Lipschitz constant of the gradient or any line search procedure. The key idea is to estimate the Lipschitz constant using first-order information gathered from the previous iterations, and to show that the error caused by underestimating the Lipschitz constant can be properly controlled. We then generalize the PG methods to the stochastic setting, by proposing a stochastic projected gradient (SPG) method and a variance-reduced stochastic gradient (VR-SPG) method, achieving new complexity bounds in different oracle settings. We also present auto-conditioned stepsize policies for both stochastic PG methods and establish comparable convergence guarantees.

A statistical network model with overlapping communities can be generated as a superposition of mutually independent random graphs of varying size. The model is parameterized by the number of nodes, the number of communities, and the joint distribution of the community size and the edge probability. This model admits sparse parameter regimes with power-law limiting degree distributions and non-vanishing clustering coefficients. This article presents large-scale approximations of clique and cycle frequencies for graph samples generated by the model, which are valid for regimes with unbounded numbers of overlapping communities. Our results reveal the growth rates of these subgraph frequencies and show that their theoretical densities can be reliably estimated from data.

Statistical learning under distribution shift is challenging when neither prior knowledge nor fully accessible data from the target distribution is available. Distributionally robust learning (DRL) aims to control the worst-case statistical performance within an uncertainty set of candidate distributions, but how to properly specify the set remains challenging. To enable distributional robustness without being overly conservative, in this paper, we propose a shape-constrained approach to DRL, which incorporates prior information about the way in which the unknown target distribution differs from its estimate. More specifically, we assume the unknown density ratio between the target distribution and its estimate is isotonic with respect to some partial order. At the population level, we provide a solution to the shape-constrained optimization problem that does not involve the isotonic constraint. At the sample level, we provide consistency results for an empirical estimator of the target in a range of different settings. Empirical studies on both synthetic and real data examples demonstrate the improved accuracy of the proposed shape-constrained approach.

We prove, for stably computably enumerable formal systems, direct analogues of the first and second incompleteness theorems of G\"odel. A typical stably computably enumerable set is the set of Diophantine equations with no integer solutions, and in particular such sets are generally not computably enumerable. And so this gives the first extension of the second incompleteness theorem to non classically computable formal systems. Let's motivate this with a somewhat physical application. Let $\mathcal{H} $ be the suitable infinite time limit (stabilization in the sense of the paper) of the mathematical output of humanity, specializing to first order sentences in the language of arithmetic (for simplicity), and understood as a formal system. Suppose that all the relevant physical processes in the formation of $\mathcal{H} $ are Turing computable. Then as defined $\mathcal{H} $ may \emph{not} be computably enumerable, but it is stably computably enumerable. Thus, the classical G\"odel disjunction applied to $\mathcal{H} $ is meaningless, but applying our incompleteness theorems to $\mathcal{H} $ we then get a sharper version of G\"odel's disjunction: assume $\mathcal{H} \vdash PA$ then either $\mathcal{H} $ is not stably computably enumerable or $\mathcal{H} $ is not 1-consistent (in particular is not sound) or $\mathcal{H} $ cannot prove a certain true statement of arithmetic (and cannot disprove it if in addition $\mathcal{H} $ is 2-consistent).

Conic optimization plays a crucial role in many machine learning (ML) problems. However, practical algorithms for conic constrained ML problems with large datasets are often limited to specific use cases, as stochastic algorithms for general conic optimization remain underdeveloped. To fill this gap, we introduce a stochastic interior-point method (SIPM) framework for general conic optimization, along with four novel SIPM variants leveraging distinct stochastic gradient estimators. Under mild assumptions, we establish the global convergence rates of our proposed SIPMs, which, up to a logarithmic factor, match the best-known rates in stochastic unconstrained optimization. Finally, our numerical experiments on robust linear regression, multi-task relationship learning, and clustering data streams demonstrate the effectiveness and efficiency of our approach.

We design and investigate a variety of multigrid solvers for high-order local discontinuous Galerkin methods applied to elliptic interface and multiphase Stokes problems. Using the template of a standard multigrid V-cycle, we consider a variety of element-wise block smoothers, including Jacobi, multi-coloured Gauss-Seidel, processor-block Gauss-Seidel, and with special interest, smoothers based on sparse approximate inverse (SAI) methods. In particular, we develop SAI methods that: (i) balance the smoothing of velocity and pressure variables in Stokes problems; and (ii) robustly handles high-contrast viscosity coefficients in multiphase problems. Across a broad range of two- and three-dimensional test cases, including Poisson, elliptic interface, steady-state Stokes, and unsteady Stokes problems, we examine a multitude of multigrid smoother and solver combinations. In every case, there is at least one approach that matches the performance of classical geometric multigrid algorithms, e.g., 4 to 8 iterations to reduce the residual by 10 orders of magnitude. We also discuss their relative merits with regard to simplicity, robustness, computational cost, and parallelisation.

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