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We introduce a computational efficient data-driven framework suitable for quantifying the uncertainty in physical parameters and model formulation of computer models, represented by differential equations. We construct physics-informed priors, which are multi-output GP priors that encode the model's structure in the covariance function. This is extended into a fully Bayesian framework that quantifies the uncertainty of physical parameters and model predictions. Since physical models often are imperfect descriptions of the real process, we allow the model to deviate from the observed data by considering a discrepancy function. For inference, Hamiltonian Monte Carlo is used. Further, approximations for big data are developed that reduce the computational complexity from $\mathcal{O}(N^3)$ to $\mathcal{O}(N\cdot m^2),$ where $m \ll N.$ Our approach is demonstrated in simulation and real data case studies where the physics are described by time-dependent ODEs describe (cardiovascular models) and space-time dependent PDEs (heat equation). In the studies, it is shown that our modelling framework can recover the true parameters of the physical models in cases where 1) the reality is more complex than our modelling choice and 2) the data acquisition process is biased while also producing accurate predictions. Furthermore, it is demonstrated that our approach is computationally faster than traditional Bayesian calibration methods.

In order to apply canonical labelling of graphs and isomorphism checking in interactive theorem provers, these checking algorithms must either be mechanically verified or their results must be verifiable by independent checkers. We analyze a state-of-the-art algorithm for canonical labelling of graphs (described by McKay and Piperno) and formulate it in terms of a formal proof system. We provide an implementation that can export a proof that the obtained graph is the canonical form of a given graph. Such proofs are then verified by our independent checker and can be used to confirm that two given graphs are not isomorphic.

Computational models have become a powerful tool in the quantitative sciences to understand the behaviour of complex systems that evolve in time. However, they often contain a potentially large number of free parameters whose values cannot be obtained from theory but need to be inferred from data. This is especially the case for models in the social sciences, economics, or computational epidemiology. Yet many current parameter estimation methods are mathematically involved and computationally slow to run. In this paper we present a computationally simple and fast method to retrieve accurate probability densities for model parameters using neural differential equations. We present a pipeline comprising multi-agent models acting as forward solvers for systems of ordinary or stochastic differential equations, and a neural network to then extract parameters from the data generated by the model. The two combined create a powerful tool that can quickly estimate densities on model parameters, even for very large systems. We demonstrate the method on synthetic time series data of the SIR model of the spread of infection, and perform an in-depth analysis of the Harris-Wilson model of economic activity on a network, representing a non-convex problem. For the latter, we apply our method both to synthetic data and to data of economic activity across Greater London. We find that our method calibrates the model orders of magnitude more accurately than a previous study of the same dataset using classical techniques, while running between 195 and 390 times faster.

This work is devoted to design and study efficient and accurate numerical schemes to approximate a chemo-attraction model with consumption effects, which is a nonlinear parabolic system for two variables; the cell density and the concentration of the chemical signal that the cell feel attracted to. We present several finite element schemes to approximate the system, detailing the main properties of each of them, such as conservation of cells, energy-stability and approximated positivity. Moreover, we carry out several numerical simulations to study the efficiency of each of the schemes and to compare them with others classical schemes.

We adopt the integral definition of the fractional Laplace operator and study, on Lipschitz domains, an optimal control problem that involves a fractional elliptic partial differential equation (PDE) as state equation and a control variable that enters the state equation as a coefficient; pointwise constraints on the control variable are considered as well. We establish the existence of optimal solutions and analyze first and, necessary and sufficient, second order optimality conditions. Regularity estimates for optimal variables are also analyzed. We devise two strategies of finite element discretization: a semidiscrete scheme where the control variable is not discretized and a fully discrete scheme where the control variable is discretized with piecewise constant functions. For both solution techniques, we analyze convergence properties of discretizations and derive error estimates.

We present results of numerical simulations of the tensor-valued elliptic-parabolic PDE model for biological network formation. The numerical method is based on a non-linear finite difference scheme on a uniform Cartesian grid in a 2D domain. The focus is on the impact of different discretization methods and choices of regularization parameters on the symmetry of the numerical solution. In particular, we show that using the symmetric alternating-direction implicit (ADI) method for time discretization helps preserve the symmetry of the solution, compared to the (nonsymmetric) ADI method. Moreover, we study the effect of regularization by isotropic background permeability $r>0$, showing that increased condition number of the elliptic problem due to decreasing value of $r$ leads to loss of symmetry. Finally, we perform numerical error analysis of our method in Wasserstein distance.

Solving high-dimensional partial differential equations is a recurrent challenge in economics, science and engineering. In recent years, a great number of computational approaches have been developed, most of them relying on a combination of Monte Carlo sampling and deep learning based approximation. For elliptic and parabolic problems, existing methods can broadly be classified into those resting on reformulations in terms of $\textit{backward stochastic differential equations}$ (BSDEs) and those aiming to minimize a regression-type $L^2$-error ($\textit{physics-informed neural networks}$, PINNs). In this paper, we review the literature and suggest a methodology based on the novel $\textit{diffusion loss}$ that interpolates between BSDEs and PINNs. Our contribution opens the door towards a unified understanding of numerical approaches for high-dimensional PDEs, as well as for implementations that combine the strengths of BSDEs and PINNs. The diffusion loss furthermore bears close similarities to $\textit{(least squares) temporal difference}$ objectives found in reinforcement learning. We also discuss eigenvalue problems and perform extensive numerical studies, including calculations of the ground state for nonlinear Schr\"odinger operators and committor functions relevant in molecular dynamics.

Heterogeneity and comorbidity are two interwoven challenges associated with various healthcare problems that greatly hampered research on developing effective treatment and understanding of the underlying neurobiological mechanism. Very few studies have been conducted to investigate heterogeneous causal effects (HCEs) in graphical contexts due to the lack of statistical methods. To characterize this heterogeneity, we first conceptualize heterogeneous causal graphs (HCGs) by generalizing the causal graphical model with confounder-based interactions and multiple mediators. Such confounders with an interaction with the treatment are known as moderators. This allows us to flexibly produce HCGs given different moderators and explicitly characterize HCEs from the treatment or potential mediators on the outcome. We establish the theoretical forms of HCEs and derive their properties at the individual level in both linear and nonlinear models. An interactive structural learning is developed to estimate the complex HCGs and HCEs with confidence intervals provided. Our method is empirically justified by extensive simulations and its practical usefulness is illustrated by exploring causality among psychiatric disorders for trauma survivors.

Local search is an effective method for solving large-scale combinatorial optimization problems, and it has made remarkable progress in recent years through several subtle mechanisms. In this paper, we found two ways to improve the local search algorithms in solving Pseudo-Boolean Optimization(PBO): Firstly, some of those mechanisms such as unit propagation are merely used in solving MaxSAT before, which can be generalized to solve PBO as well; Secondly, the existing local search algorithms utilize the heuristic on variables, so-called score, to mainly guide the search. We attempt to gain more insights into the clause, as it plays the role of a middleman who builds a bridge between variables and the given formula. Hence, we first extended the combination of unit propagation-based decimation algorithm to PBO problem, giving a further generalized definition of unit clause for PBO problem, and apply it to the existing solver LS-PBO for constructing an initial assignment; then, we introduced a new heuristic on clauses, dubbed care, to set a higher priority for the clauses that are less satisfied in current iterations. Experiments on three real-world application benchmarks including minimum-width confidence band, wireless sensor network optimization, and seating arrangement problems show that our algorithm DeciLS-PBO has a promising performance compared to the state-of-the-art algorithms.

With the rapid increase of large-scale, real-world datasets, it becomes critical to address the problem of long-tailed data distribution (i.e., a few classes account for most of the data, while most classes are under-represented). Existing solutions typically adopt class re-balancing strategies such as re-sampling and re-weighting based on the number of observations for each class. In this work, we argue that as the number of samples increases, the additional benefit of a newly added data point will diminish. We introduce a novel theoretical framework to measure data overlap by associating with each sample a small neighboring region rather than a single point. The effective number of samples is defined as the volume of samples and can be calculated by a simple formula $(1-\beta^{n})/(1-\beta)$, where $n$ is the number of samples and $\beta \in [0,1)$ is a hyperparameter. We design a re-weighting scheme that uses the effective number of samples for each class to re-balance the loss, thereby yielding a class-balanced loss. Comprehensive experiments are conducted on artificially induced long-tailed CIFAR datasets and large-scale datasets including ImageNet and iNaturalist. Our results show that when trained with the proposed class-balanced loss, the network is able to achieve significant performance gains on long-tailed datasets.