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Dealing with uncertainty in optimization parameters is an important and longstanding challenge. Typically, uncertain parameters are predicted accurately, and then a deterministic optimization problem is solved. However, the decisions produced by this so-called \emph{predict-then-optimize} procedure can be highly sensitive to uncertain parameters. In this work, we contribute to recent efforts in producing \emph{decision-focused} predictions, i.e., to build predictive models that are constructed with the goal of minimizing a \emph{regret} measure on the decisions taken with them. We formulate the exact expected regret minimization as a pessimistic bilevel optimization model. Then, using duality arguments, we reformulate it as a non-convex quadratic optimization problem. Finally, we show various computational techniques to achieve tractability. We report extensive computational results on shortest-path instances with uncertain cost vectors. Our results indicate that our approach can improve training performance over the approach of Elmachtoub and Grigas (2022), a state-of-the-art method for decision-focused learning.

Despite the wide variety of methods developed for synthetic image attribution, most of them can only attribute images generated by models or architectures included in the training set and do not work with unknown architectures, hindering their applicability in real-world scenarios. In this paper, we propose a verification framework that relies on a Siamese Network to address the problem of open-set attribution of synthetic images to the architecture that generated them. We consider two different settings. In the first setting, the system determines whether two images have been produced by the same generative architecture or not. In the second setting, the system verifies a claim about the architecture used to generate a synthetic image, utilizing one or multiple reference images generated by the claimed architecture. The main strength of the proposed system is its ability to operate in both closed and open-set scenarios so that the input images, either the query and reference images, can belong to the architectures considered during training or not. Experimental evaluations encompassing various generative architectures such as GANs, diffusion models, and transformers, focusing on synthetic face image generation, confirm the excellent performance of our method in both closed and open-set settings, as well as its strong generalization capabilities.

Bayesian parameter inference is useful to improve Li-ion battery diagnostics and can help formulate battery aging models. However, it is computationally intensive and cannot be easily repeated for multiple cycles, multiple operating conditions, or multiple replicate cells. To reduce the computational cost of Bayesian calibration, numerical solvers for physics-based models can be replaced with faster surrogates. A physics-informed neural network (PINN) is developed as a surrogate for the pseudo-2D (P2D) battery model calibration. For the P2D surrogate, additional training regularization was needed as compared to the PINN single-particle model (SPM) developed in Part I. Both the PINN SPM and P2D surrogate models are exercised for parameter inference and compared to data obtained from a direct numerical solution of the governing equations. A parameter inference study highlights the ability to use these PINNs to calibrate scaling parameters for the cathode Li diffusion and the anode exchange current density. By realizing computational speed-ups of 2250x for the P2D model, as compared to using standard integrating methods, the PINN surrogates enable rapid state-of-health diagnostics. In the low-data availability scenario, the testing error was estimated to 2mV for the SPM surrogate and 10mV for the P2D surrogate which could be mitigated with additional data.

In the realm of cost-sharing mechanisms, the vulnerability to Sybil strategies, where agents can create fake identities to manipulate outcomes, has not yet been studied. In this paper, we delve into the intricacies of different cost-sharing mechanisms proposed in the literature highlighting its non Sybil-resistance nature. Furthermore, we prove that under mild conditions, a Sybil-proof cost-sharing mechanism for public excludable goods is at least $(n/2+1)-$approximate. This finding reveals an actual exponential increase in the worst-case social cost in environments where agents are restricted from using Sybil strategies. We introduce the concept of \textit{Sybil Welfare Invariant} mechanisms, where a mechanism maintains its worst-case welfare under Sybil-strategies for every set of prior beliefs with full support even when the mechanism is not Sybil-proof. Finally, we prove that the Shapley value mechanism for public excludable goods holds this property, and so deduce that the worst-case social cost of this mechanism is the $n$th harmonic number $\mathcal H_n$ even under equilibrium of the game with Sybil strategies, matching the worst-case social cost bound for cost-sharing mechanisms. This finding carries important implications for decentralized autonomous organizations (DAOs), indicating that they are capable of funding public excludable goods efficiently, even when the total number of agents in the DAO is unknown.

We discuss a class of coupled system of nonlocal balance laws modeling multilane traffic, with the nonlocality present in both convective and source terms. The uniqueness and existence of the entropy solution is proven via doubling of the variables arguments and convergent finite volume approximations, respectively. The numerical approximations are proven to converge to the unique entropy solution of the system at the rate $\sqrt{\Delta t}$. The applicability of the proven theory to a general class of systems of nonlocal balance laws coupled strongly through the convective part and weakly through the source part, is also indicated. Numerical simulations illustrating the theory and the behavior of the entropy solution as the support of the kernel goes to zero(nonlocal to local limit), are shown.

We propose and analyze discontinuous Galerkin (dG) approximations to 3D-1D coupled systems which model diffusion in a 3D domain containing a small inclusion reduced to its 1D centerline. Convergence to weak solutions of a steady state problem is established via deriving a posteriori error estimates and bounds on residuals defined with suitable lift operators. For the time dependent problem, a backward Euler dG formulation is also presented and analysed. Further, we propose a dG method for networks embedded in 3D domains, which is, up to jump terms, locally mass conservative on bifurcation points. Numerical examples in idealized geometries portray our theoretical findings, and simulations in realistic 1D networks show the robustness of our method.

A general asynchronous alternating iterative model is designed, for which convergence is theoretically ensured both under classical spectral radius bound and, then, for a classical class of matrix splittings for $\mathsf H$-matrices. The computational model can be thought of as a two-stage alternating iterative method, which well suits to the well-known Hermitian and skew-Hermitian splitting (HSS) approach, with the particularity here of considering only one inner iteration. Experimental parallel performance comparison is conducted between the generalized minimal residual (GMRES) algorithm, the standard HSS and our asynchronous variant, on both real and complex non-Hermitian linear systems respectively arising from convection-diffusion and structural dynamics problems. A significant gain on execution time is observed in both cases.

There has been recently a lot of interest in the analysis of the Stein gradient descent method, a deterministic sampling algorithm. It is based on a particle system moving along the gradient flow of the Kullback-Leibler divergence towards the asymptotic state corresponding to the desired distribution. Mathematically, the method can be formulated as a joint limit of time $t$ and number of particles $N$ going to infinity. We first observe that the recent work of Lu, Lu and Nolen (2019) implies that if $t \approx \log \log N$, then the joint limit can be rigorously justified in the Wasserstein distance. Not satisfied with this time scale, we explore what happens for larger times by investigating the stability of the method: if the particles are initially close to the asymptotic state (with distance $\approx 1/N$), how long will they remain close? We prove that this happens in algebraic time scales $t \approx \sqrt{N}$ which is significantly better. The exploited method, developed by Caglioti and Rousset for the Vlasov equation, is based on finding a functional invariant for the linearized equation. This allows to eliminate linear terms and arrive at an improved Gronwall-type estimate.

The remarkable practical success of deep learning has revealed some major surprises from a theoretical perspective. In particular, simple gradient methods easily find near-optimal solutions to non-convex optimization problems, and despite giving a near-perfect fit to training data without any explicit effort to control model complexity, these methods exhibit excellent predictive accuracy. We conjecture that specific principles underlie these phenomena: that overparametrization allows gradient methods to find interpolating solutions, that these methods implicitly impose regularization, and that overparametrization leads to benign overfitting. We survey recent theoretical progress that provides examples illustrating these principles in simpler settings. We first review classical uniform convergence results and why they fall short of explaining aspects of the behavior of deep learning methods. We give examples of implicit regularization in simple settings, where gradient methods lead to minimal norm functions that perfectly fit the training data. Then we review prediction methods that exhibit benign overfitting, focusing on regression problems with quadratic loss. For these methods, we can decompose the prediction rule into a simple component that is useful for prediction and a spiky component that is useful for overfitting but, in a favorable setting, does not harm prediction accuracy. We focus specifically on the linear regime for neural networks, where the network can be approximated by a linear model. In this regime, we demonstrate the success of gradient flow, and we consider benign overfitting with two-layer networks, giving an exact asymptotic analysis that precisely demonstrates the impact of overparametrization. We conclude by highlighting the key challenges that arise in extending these insights to realistic deep learning settings.

Graph representation learning for hypergraphs can be used to extract patterns among higher-order interactions that are critically important in many real world problems. Current approaches designed for hypergraphs, however, are unable to handle different types of hypergraphs and are typically not generic for various learning tasks. Indeed, models that can predict variable-sized heterogeneous hyperedges have not been available. Here we develop a new self-attention based graph neural network called Hyper-SAGNN applicable to homogeneous and heterogeneous hypergraphs with variable hyperedge sizes. We perform extensive evaluations on multiple datasets, including four benchmark network datasets and two single-cell Hi-C datasets in genomics. We demonstrate that Hyper-SAGNN significantly outperforms the state-of-the-art methods on traditional tasks while also achieving great performance on a new task called outsider identification. Hyper-SAGNN will be useful for graph representation learning to uncover complex higher-order interactions in different applications.