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Dynamical systems across the sciences, from electrical circuits to ecological networks, undergo qualitative and often catastrophic changes in behavior, called bifurcations, when their underlying parameters cross a threshold. Existing methods predict oncoming catastrophes in individual systems but are primarily time-series-based and struggle both to categorize qualitative dynamical regimes across diverse systems and to generalize to real data. To address this challenge, we propose a data-driven, physically-informed deep-learning framework for classifying dynamical regimes and characterizing bifurcation boundaries based on the extraction of topologically invariant features. We focus on the paradigmatic case of the supercritical Hopf bifurcation, which is used to model periodic dynamics across a wide range of applications. Our convolutional attention method is trained with data augmentations that encourage the learning of topological invariants which can be used to detect bifurcation boundaries in unseen systems and to design models of biological systems like oscillatory gene regulatory networks. We further demonstrate our method's use in analyzing real data by recovering distinct proliferation and differentiation dynamics along pancreatic endocrinogenesis trajectory in gene expression space based on single-cell data. Our method provides valuable insights into the qualitative, long-term behavior of a wide range of dynamical systems, and can detect bifurcations or catastrophic transitions in large-scale physical and biological systems.

In numerical simulations a smooth domain occupied by a fluid has to be approximated by a computational domain that typically does not coincide with a physical domain. Consequently, in order to study convergence and error estimates of a numerical method domain-related discretization errors, the so-called variational crimes, need to be taken into account. In this paper we present an elegant alternative to a direct, but rather technical, analysis of variational crimes by means of the penalty approach. We embed the physical domain into a large enough cubed domain and study the convergence of a finite volume method for the corresponding domain-penalized problem. We show that numerical solutions of the penalized problem converge to a generalized, the so-called dissipative weak, solution of the original problem. If a strong solution exists, the dissipative weak solution emanating from the same initial data coincides with the strong solution. In this case, we apply a novel tool of the relative energy and derive the error estimates between the numerical solution and the strong solution. Extensive numerical experiments that confirm theoretical results are presented.

The subject of this work is an adaptive stochastic Galerkin finite element method for parametric or random elliptic partial differential equations, which generates sparse product polynomial expansions with respect to the parametric variables of solutions. For the corresponding spatial approximations, an independently refined finite element mesh is used for each polynomial coefficient. The method relies on multilevel expansions of input random fields and achieves error reduction with uniform rate. In particular, the saturation property for the refinement process is ensured by the algorithm. The results are illustrated by numerical experiments, including cases with random fields of low regularity.

Lattices are architected metamaterials whose properties strongly depend on their geometrical design. The analogy between lattices and graphs enables the use of graph neural networks (GNNs) as a faster surrogate model compared to traditional methods such as finite element modelling. In this work, we generate a big dataset of structure-property relationships for strut-based lattices. The dataset is made available to the community which can fuel the development of methods anchored in physical principles for the fitting of fourth-order tensors. In addition, we present a higher-order GNN model trained on this dataset. The key features of the model are (i) SE(3) equivariance, and (ii) consistency with the thermodynamic law of conservation of energy. We compare the model to non-equivariant models based on a number of error metrics and demonstrate its benefits in terms of predictive performance and reduced training requirements. Finally, we demonstrate an example application of the model to an architected material design task. The methods which we developed are applicable to fourth-order tensors beyond elasticity such as piezo-optical tensor etc.

For Hamiltonian systems with non-canonical structure matrices, a new family of fourth-order energy-preserving integrators is presented. The integrators take a form of a combination of Runge--Kutta methods and continuous-stage Runge--Kutta methods and feature a set of free parameters that offer greater flexibility and efficiency. Specifically, we demonstrate that by carefully choosing these free parameters a simplified Newton iteration applied to the integrators of order four can be parallelizable. This results in faster and more efficient integrators compared with existing fourth-order energy-preserving integrators.

A fundamental aspect of statistics is the integration of data from different sources. Classically, Fisher and others were focused on how to integrate homogeneous (or only mildly heterogeneous) sets of data. More recently, as data are becoming more accessible, the question of if data sets from different sources should be integrated is becoming more relevant. The current literature treats this as a question with only two answers: integrate or don't. Here we take a different approach, motivated by information-sharing principles coming from the shrinkage estimation literature. In particular, we deviate from the do/don't perspective and propose a dial parameter that controls the extent to which two data sources are integrated. How far this dial parameter should be turned is shown to depend, for example, on the informativeness of the different data sources as measured by Fisher information. In the context of generalized linear models, this more nuanced data integration framework leads to relatively simple parameter estimates and valid tests/confidence intervals. Moreover, we demonstrate both theoretically and empirically that setting the dial parameter according to our recommendation leads to more efficient estimation compared to other binary data integration schemes.

One of the fundamental steps toward understanding a complex system is identifying variation at the scale of the system's components that is most relevant to behavior on a macroscopic scale. Mutual information provides a natural means of linking variation across scales of a system due to its independence of functional relationship between observables. However, characterizing the manner in which information is distributed across a set of observables is computationally challenging and generally infeasible beyond a handful of measurements. Here we propose a practical and general methodology that uses machine learning to decompose the information contained in a set of measurements by jointly optimizing a lossy compression of each measurement. Guided by the distributed information bottleneck as a learning objective, the information decomposition identifies the variation in the measurements of the system state most relevant to specified macroscale behavior. We focus our analysis on two paradigmatic complex systems: a Boolean circuit and an amorphous material undergoing plastic deformation. In both examples, the large amount of entropy of the system state is decomposed, bit by bit, in terms of what is most related to macroscale behavior. The identification of meaningful variation in data, with the full generality brought by information theory, is made practical for studying the connection between micro- and macroscale structure in complex systems.

We introduce efficient algorithms for approximate sampling from symmetric Gibbs distributions on the sparse random (hyper)graph. The examples we consider include (but are not restricted to) important distributions on spin systems and spin-glasses such as the q state antiferromagnetic Potts model for $q\geq 2$, including the colourings, the uniform distributions over the Not-All-Equal solutions of random k-CNF formulas. Finally, we present an algorithm for sampling from the spin-glass distribution called the k-spin model. To our knowledge this is the first, rigorously analysed, efficient algorithm for spin-glasses which operates in a non trivial range of the parameters. Our approach builds on the one that was introduced in [Efthymiou: SODA 2012]. For a symmetric Gibbs distribution $\mu$ on a random (hyper)graph whose parameters are within an certain range, our algorithm has the following properties: with probability $1-o(1)$ over the input instances, it generates a configuration which is distributed within total variation distance $n^{-\Omega(1)}$ from $\mu$. The time complexity is $O((n\log n)^2)$. The algorithm requires a range of the parameters which, for the graph case, coincide with the tree-uniqueness region, parametrised w.r.t. the expected degree d. For the hypergraph case, where uniqueness is less restrictive, we go beyond uniqueness. Our approach utilises in a novel way the notion of contiguity between Gibbs distributions and the so-called teacher-student model.

We consider the fundamental task of optimising a real-valued function defined in a potentially high-dimensional Euclidean space, such as the loss function in many machine-learning tasks or the logarithm of the probability distribution in statistical inference. We use Riemannian geometry notions to redefine the optimisation problem of a function on the Euclidean space to a Riemannian manifold with a warped metric, and then find the function's optimum along this manifold. The warped metric chosen for the search domain induces a computational friendly metric-tensor for which optimal search directions associated with geodesic curves on the manifold becomes easier to compute. Performing optimization along geodesics is known to be generally infeasible, yet we show that in this specific manifold we can analytically derive Taylor approximations up to third-order. In general these approximations to the geodesic curve will not lie on the manifold, however we construct suitable retraction maps to pull them back onto the manifold. Therefore, we can efficiently optimize along the approximate geodesic curves. We cover the related theory, describe a practical optimization algorithm and empirically evaluate it on a collection of challenging optimisation benchmarks. Our proposed algorithm, using 3rd-order approximation of geodesics, tends to outperform standard Euclidean gradient-based counterparts in term of number of iterations until convergence.

Stability and optimal convergence analysis of a non-uniform implicit-explicit L1 finite element method (IMEX-L1-FEM) is studied for a class of time-fractional linear partial differential/integro-differential equations with non-self-adjoint elliptic part having (space-time) variable coefficients. The proposed scheme is based on a combination of an IMEX-L1 method on graded mesh in the temporal direction and a finite element method in the spatial direction. With the help of a discrete fractional Gr\"{o}nwall inequality, global almost optimal error estimates in $L^2$- and $H^1$-norms are derived for the problem with initial data $u_0 \in H_0^1(\Omega)\cap H^2(\Omega)$. The novelty of our approach is based on managing the interaction of the L1 approximation of the fractional derivative and the time discrete elliptic operator to derive the optimal estimate in $H^1$-norm directly. Furthermore, a super convergence result is established when the elliptic operator is self-adjoint with time and space varying coefficients, and as a consequence, an $L^\infty$ error estimate is obtained for 2D problems that too with the initial condition is in $ H_0^1(\Omega)\cap H^2(\Omega)$. All results proved in this paper are valid uniformly as $\alpha\longrightarrow 1^{-}$, where $\alpha$ is the order of the Caputo fractional derivative. Numerical experiments are presented to validate our theoretical findings.