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Augmented Lagrangian (AL) methods are a well known class of algorithms for solving constrained optimization problems. They have been extended to the solution of saddle-point systems of linear equations. We study an AL (SPAL) algorithm for unsymmetric saddle-point systems and derive convergence and semi-convergence properties, even when the system is singular. At each step, our SPAL requires the exact solution of a linear system of the same size but with an SPD (2,2) block. To improve efficiency, we introduce an inexact SPAL algorithm. We establish its convergence properties under reasonable assumptions. Specifically, we use a gradient method, known as the Barzilai-Borwein (BB) method, to solve the linear system at each iteration. We call the result the augmented Lagrangian BB (SPALBB) algorithm and study its convergence. Numerical experiments on test problems from Navier-Stokes equations and coupled Stokes-Darcy flow show that SPALBB is more robust and efficient than BICGSTAB and GMRES. SPALBB often requires the least CPU time, especially on large systems.

Quantized tensor trains (QTTs) have recently emerged as a framework for the numerical discretization of continuous functions, with the potential for widespread applications in numerical analysis. However, the theory of QTT approximation is not fully understood. In this work, we advance this theory from the point of view of multiscale polynomial interpolation. This perspective clarifies why QTT ranks decay with increasing depth, quantitatively controls QTT rank in terms of smoothness of the target function, and explains why certain functions with sharp features and poor quantitative smoothness can still be well approximated by QTTs. The perspective also motivates new practical and efficient algorithms for the construction of QTTs from function evaluations on multiresolution grids.

Neural Cellular Automata (NCA) are a powerful combination of machine learning and mechanistic modelling. We train NCA to learn complex dynamics from time series of images and PDE trajectories. Our method is designed to identify underlying local rules that govern large scale dynamic emergent behaviours. Previous work on NCA focuses on learning rules that give stationary emergent structures. We extend NCA to capture both transient and stable structures within the same system, as well as learning rules that capture the dynamics of Turing pattern formation in nonlinear Partial Differential Equations (PDEs). We demonstrate that NCA can generalise very well beyond their PDE training data, we show how to constrain NCA to respect given symmetries, and we explore the effects of associated hyperparameters on model performance and stability. Being able to learn arbitrary dynamics gives NCA great potential as a data driven modelling framework, especially for modelling biological pattern formation.

Traditional meta-analysis assumes that the effect sizes estimated in individual studies follow a Gaussian distribution. However, this distributional assumption is not always satisfied in practice, leading to potentially biased results. In the situation when the number of studies, denoted as K, is large, the cumulative Gaussian approximation errors from each study could make the final estimation unreliable. In the situation when K is small, it is not realistic to assume the random-effect follows Gaussian distribution. In this paper, we present a novel empirical likelihood method for combining confidence intervals under the meta-analysis framework. This method is free of the Gaussian assumption in effect size estimates from individual studies and from the random-effects. We establish the large-sample properties of the non-parametric estimator, and introduce a criterion governing the relationship between the number of studies, K, and the sample size of each study, n_i. Our methodology supersedes conventional meta-analysis techniques in both theoretical robustness and computational efficiency. We assess the performance of our proposed methods using simulation studies, and apply our proposed methods to two examples.

Circuit complexity, defined as the minimum circuit size required for implementing a particular Boolean computation, is a foundational concept in computer science. Determining circuit complexity is believed to be a hard computational problem [1]. Recently, in the context of black holes, circuit complexity has been promoted to a physical property, wherein the growth of complexity is reflected in the time evolution of the Einstein-Rosen bridge (``wormhole'') connecting the two sides of an AdS ``eternal'' black hole [2]. Here we explore another link between complexity and thermodynamics for circuits of given functionality, making the physics-inspired approach relevant to real computational problems, for which functionality is the key element of interest. In particular, our thermodynamic framework provides a new perspective on the obfuscation of programs of arbitrary length -- an important problem in cryptography -- as thermalization through recursive mixing of neighboring sections of a circuit, which can be viewed as the mixing of two containers with ``gases of gates''. This recursive process equilibrates the average complexity and leads to the saturation of the circuit entropy, while preserving functionality of the overall circuit. The thermodynamic arguments hinge on ergodicity in the space of circuits which we conjecture is limited to disconnected ergodic sectors due to fragmentation. The notion of fragmentation has important implications for the problem of circuit obfuscation as it implies that there are circuits with same size and functionality that cannot be connected via local moves. Furthermore, we argue that fragmentation is unavoidable unless the complexity classes NP and coNP coincide, a statement that implies the collapse of the polynomial hierarchy of computational complexity theory to its first level.

We detail the mathematical formulation of the line of "functional quantizer" modules developed by the Mathematics and Music Lab (MML) at Michigan Technological University, for the VCV Rack software modular synthesizer platform, which allow synthesizer players to tune oscillators to new musical scales based on mathematical functions. For example, we describe the recently-released MML Logarithmic Quantizer (LOG QNT) module that tunes synthesizer oscillators to the non-Pythagorean musical scale introduced by indie band The Apples in Stereo.

This work presents a new algorithm to compute the matrix exponential within a given tolerance. Combined with the scaling and squaring procedure, the algorithm incorporates Taylor, partitioned and classical Pad\'e methods shown to be superior in performance to the approximants used in state-of-the-art software. The algorithm computes matrix--matrix products and also matrix inverses, but it can be implemented to avoid the computation of inverses, making it convenient for some problems. If the matrix A belongs to a Lie algebra, then exp(A) belongs to its associated Lie group, being a property which is preserved by diagonal Pad\'e approximants, and the algorithm has another option to use only these. Numerical experiments show the superior performance with respect to state-of-the-art implementations.

Motivated by the need for the rigorous analysis of the numerical stability of variational least-squares kernel-based methods for solving second-order elliptic partial differential equations, we provide previously lacking stability inequalities. This fills a significant theoretical gap in the previous work [Comput. Math. Appl. 103 (2021) 1-11], which provided error estimates based on a conjecture on the stability. With the stability estimate now rigorously proven, we complete the theoretical foundations and compare the convergence behavior to the proven rates. Furthermore, we establish another stability inequality involving weighted-discrete norms, and provide a theoretical proof demonstrating that the exact quadrature weights are not necessary for the weighted least-squares kernel-based collocation method to converge. Our novel theoretical insights are validated by numerical examples, which showcase the relative efficiency and accuracy of these methods on data sets with large mesh ratios. The results confirm our theoretical predictions regarding the performance of variational least-squares kernel-based method, least-squares kernel-based collocation method, and our new weighted least-squares kernel-based collocation method. Most importantly, our results demonstrate that all methods converge at the same rate, validating the convergence theory of weighted least-squares in our proven theories.

Devising deep latent variable models for multi-modal data has been a long-standing theme in machine learning research. Multi-modal Variational Autoencoders (VAEs) have been a popular generative model class that learns latent representations that jointly explain multiple modalities. Various objective functions for such models have been suggested, often motivated as lower bounds on the multi-modal data log-likelihood or from information-theoretic considerations. To encode latent variables from different modality subsets, Product-of-Experts (PoE) or Mixture-of-Experts (MoE) aggregation schemes have been routinely used and shown to yield different trade-offs, for instance, regarding their generative quality or consistency across multiple modalities. In this work, we consider a variational bound that can tightly approximate the data log-likelihood. We develop more flexible aggregation schemes that generalize PoE or MoE approaches by combining encoded features from different modalities based on permutation-invariant neural networks. Our numerical experiments illustrate trade-offs for multi-modal variational bounds and various aggregation schemes. We show that tighter variational bounds and more flexible aggregation models can become beneficial when one wants to approximate the true joint distribution over observed modalities and latent variables in identifiable models.

Graph Neural Networks (GNNs) have achieved state-of-the-art performance in solving graph classification tasks. However, most GNN architectures aggregate information from all nodes and edges in a graph, regardless of their relevance to the task at hand, thus hindering the interpretability of their predictions. In contrast to prior work, in this paper we propose a GNN \emph{training} approach that jointly i) finds the most predictive subgraph by removing edges and/or nodes -- -\emph{without making assumptions about the subgraph structure} -- while ii) optimizing the performance of the graph classification task. To that end, we rely on reinforcement learning to solve the resulting bi-level optimization with a reward function based on conformal predictions to account for the current in-training uncertainty of the classifier. Our empirical results on nine different graph classification datasets show that our method competes in performance with baselines while relying on significantly sparser subgraphs, leading to more interpretable GNN-based predictions.