The purpose of this paper is to introduce a new numerical method to solve multi-marginal optimal transport problems with pairwise interaction costs. The complexity of multi-marginal optimal transport generally scales exponentially in the number of marginals $m$. We introduce a one parameter family of cost functions that interpolates between the original and a special cost function for which the problem's complexity scales linearly in $m$. We then show that the solution to the original problem can be recovered by solving an ordinary differential equation in the parameter $\epsilon$, whose initial condition corresponds to the solution for the special cost function mentioned above; we then present some simulations, using both explicit Euler and explicit higher order Runge-Kutta schemes to compute solutions to the ODE, and, as a result, the multi-marginal optimal transport problem.
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This paper introduces novel weighted conformal p-values and methods for model-free selective inference. The problem is as follows: given test units with covariates $X$ and missing responses $Y$, how do we select units for which the responses $Y$ are larger than user-specified values while controlling the proportion of false positives? Can we achieve this without any modeling assumptions on the data and without any restriction on the model for predicting the responses? Last, methods should be applicable when there is a covariate shift between training and test data, which commonly occurs in practice. We answer these questions by first leveraging any prediction model to produce a class of well-calibrated weighted conformal p-values, which control the type-I error in detecting a large response. These p-values cannot be passed on to classical multiple testing procedures since they may not obey a well-known positive dependence property. Hence, we introduce weighted conformalized selection (WCS), a new procedure which controls false discovery rate (FDR) in finite samples. Besides prediction-assisted candidate selection, WCS (1) allows to infer multiple individual treatment effects, and (2) extends to outlier detection with inlier distributions shifts. We demonstrate performance via simulations and applications to causal inference, drug discovery, and outlier detection datasets.
This note presents a refined local approximation for the logarithm of the ratio between the negative multinomial probability mass function and a multivariate normal density, both having the same mean-covariance structure. This approximation, which is derived using Stirling's formula and a meticulous treatment of Taylor expansions, yields an upper bound on the Hellinger distance between the jittered negative multinomial distribution and the corresponding multivariate normal distribution. Upper bounds on the Le Cam distance between negative multinomial and multivariate normal experiments ensue.
We present a method for computing nearly singular integrals that occur when single or double layer surface integrals, for harmonic potentials or Stokes flow, are evaluated at points nearby. Such values could be needed in solving an integral equation when one surface is close to another or to obtain values at grid points. We replace the singular kernel with a regularized version having a length parameter $\delta$ in order to control discretization error. Analysis near the singularity leads to an expression for the error due to regularization which has terms with unknown coefficients multiplying known quantities. By computing the integral with three choices of $\delta$ we can solve for an extrapolated value that has regularization error reduced to $O(\delta^5)$. In examples with $\delta/h$ constant and moderate resolution we observe total error about $O(h^5)$. For convergence as $h \to 0$ we can choose $\delta$ proportional to $h^q$ with $q < 1$ to ensure the discretization error is dominated by the regularization error. With $q = 4/5$ we find errors about $O(h^4)$. For harmonic potentials we extend the approach to a version with $O(\delta^7)$ regularization; it typically has smaller errors but the order of accuracy is less predictable.
A problem related to the development of algorithms designed to find the structure of artificial neural network used for behavioural (black-box) modelling of selected dynamic processes has been addressed in this paper. The research has included four original proposals of algorithms dedicated to neural network architecture search. Algorithms have been based on well-known optimisation techniques such as evolutionary algorithms and gradient descent methods. In the presented research an artificial neural network of recurrent type has been used, whose architecture has been selected in an optimised way based on the above-mentioned algorithms. The optimality has been understood as achieving a trade-off between the size of the neural network and its accuracy in capturing the response of the mathematical model under which it has been learnt. During the optimisation, original specialised evolutionary operators have been proposed. The research involved an extended validation study based on data generated from a mathematical model of the fast processes occurring in a pressurised water nuclear reactor.
The numerical solution of continuum damage mechanics (CDM) problems suffers from convergence-related challenges during the material softening stage, and consequently existing iterative solvers are subject to a trade-off between computational expense and solution accuracy. In this work, we present a novel unified arc-length (UAL) method, and we derive the formulation of the analytical tangent matrix and governing system of equations for both local and non-local gradient damage problems. Unlike existing versions of arc-length solvers that monolithically scale the external force vector, the proposed method treats the latter as an independent variable and determines the position of the system on the equilibrium path based on all the nodal variations of the external force vector. This approach renders the proposed solver substantially more efficient and robust than existing solvers used in CDM problems. We demonstrate the considerable advantages of the proposed algorithm through several benchmark 1D problems with sharp snap-backs and 2D examples under various boundary conditions and loading scenarios. The proposed UAL approach exhibits a superior ability of overcoming critical increments along the equilibrium path. Moreover, the proposed UAL method is 1-2 orders of magnitude faster than force-controlled arc-length and monolithic Newton-Raphson solvers.
In this paper, a high-order approximation to Caputo-type time-fractional diffusion equations involving an initial-time singularity of the solution is proposed. At first, we employ a numerical algorithm based on the Lagrange polynomial interpolation to approximate the Caputo derivative on the non-uniform mesh. Then truncation error rate and the optimal grading constant of the approximation on a graded mesh are obtained as $\min\{4-\alpha,r\alpha\}$ and $\frac{4-\alpha}{\alpha}$, respectively, where $\alpha\in(0,1)$ is the order of fractional derivative and $r\geq 1$ is the mesh grading parameter. Using this new approximation, a difference scheme for the Caputo-type time-fractional diffusion equation on graded temporal mesh is formulated. The scheme proves to be uniquely solvable for general $r$. Then we derive the unconditional stability of the scheme on uniform mesh. The convergence of the scheme, in particular for $r=1$, is analyzed for non-smooth solutions and concluded for smooth solutions. Finally, the accuracy of the scheme is verified by analyzing the error through a few numerical examples.
Active matter systems, from self-propelled colloids to motile bacteria, are characterized by the conversion of free energy into useful work at the microscopic scale. These systems generically involve physics beyond the reach of equilibrium statistical mechanics, and a persistent challenge has been to understand the nature of their nonequilibrium states. The entropy production rate and the magnitude of the steady-state probability current provide quantitative ways to do so by measuring the breakdown of time-reversal symmetry and the strength of nonequilibrium transport of measure. Yet, their efficient computation has remained elusive, as they depend on the system's unknown and high-dimensional probability density. Here, building upon recent advances in generative modeling, we develop a deep learning framework that estimates the score of this density. We show that the score, together with the microscopic equations of motion, gives direct access to the entropy production rate, the probability current, and their decomposition into local contributions from individual particles, spatial regions, and degrees of freedom. To represent the score, we introduce a novel, spatially-local transformer-based network architecture that learns high-order interactions between particles while respecting their underlying permutation symmetry. We demonstrate the broad utility and scalability of the method by applying it to several high-dimensional systems of interacting active particles undergoing motility-induced phase separation (MIPS). We show that a single instance of our network trained on a system of 4096 particles at one packing fraction can generalize to other regions of the phase diagram, including systems with as many as 32768 particles. We use this observation to quantify the spatial structure of the departure from equilibrium in MIPS as a function of the number of particles and the packing fraction.
Selfadhesivity is a property of entropic polymatroids which guarantees that the polymatroid can be glued to an identical copy of itself along arbitrary restrictions such that the two pieces are independent given the common restriction. We show that positive definite matrices satisfy this condition as well and examine consequences for Gaussian conditional independence structures. New axioms of Gaussian CI are obtained by applying selfadhesivity to the previously known axioms of structural semigraphoids and orientable gaussoids.
Dye experimentation is a widely used method in experimental fluid mechanics for flow analysis or for the study of the transport of particles within a fluid. This technique is particularly useful in biomedical diagnostic applications ranging from hemodynamic analysis of cardiovascular systems to ocular circulation. However, simulating dyes governed by convection-diffusion partial differential equations (PDEs) can also be a useful post-processing analysis approach for computational fluid dynamics (CFD) applications. Such simulations can be used to identify the relative significance of different spatial subregions in particular time intervals of interest in an unsteady flow field. Additionally, dye evolution is closely related to non-discrete particle residence time (PRT) calculations that are governed by similar PDEs. This contribution introduces a pseudo-spectral method based on Fourier continuation (FC) for conducting dye simulations and non-discrete particle residence time calculations without numerical diffusion errors. Convergence and error analyses are performed with both manufactured and analytical solutions. The methodology is applied to three distinct physical/physiological cases: 1) flow over a two-dimensional (2D) cavity; 2) pulsatile flow in a simplified partially-grafted aortic dissection model; and 3) non-Newtonian blood flow in a Fontan graft. Although velocity data is provided in this work by numerical simulation, the proposed approach can also be applied to velocity data collected through experimental techniques such as from particle image velocimetry.
We propose an approach to compute inner and outer-approximations of the sets of values satisfying constraints expressed as arbitrarily quantified formulas. Such formulas arise for instance when specifying important problems in control such as robustness, motion planning or controllers comparison. We propose an interval-based method which allows for tractable but tight approximations. We demonstrate its applicability through a series of examples and benchmarks using a prototype implementation.
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