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We address a three-tier data-driven approach to solve the inverse problem in complex systems modelling from spatio-temporal data produced by microscopic simulators using machine learning. In the first step, we exploit manifold learning and in particular parsimonious Diffusion Maps using leave-one-out cross-validation (LOOCV) to both identify the intrinsic dimension of the manifold where the emergent dynamics evolve and for feature selection over the parametric space. In the second step, based on the selected features, we learn the right-hand-side of the effective partial differential equations (PDEs) using two machine learning schemes, namely shallow Feedforward Neural Networks (FNNs) with two hidden layers and single-layer Random Projection Networks(RPNNs) which basis functions are constructed using an appropriate random sampling approach. Finally, based on the learned black-box PDE model, we construct the corresponding bifurcation diagram, thus exploiting the numerical bifurcation analysis toolkit. For our illustrations, we implemented the proposed method to construct the one-parameter bifurcation diagram of the 1D FitzHugh-Nagumo PDEs from data generated by $D1Q3$ Lattice Boltzmann simulations. The proposed method was quite effective in terms of numerical accuracy regarding the construction of the coarse-scale bifurcation diagram. Furthermore, the proposed RPNN scheme was $\sim$ 20 to 30 times less costly regarding the training phase than the traditional shallow FNNs, thus arising as a promising alternative to deep learning for solving the inverse problem for high-dimensional PDEs.

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Developing controllers for obstacle avoidance between polytopes is a challenging and necessary problem for navigation in tight spaces. Traditional approaches can only formulate the obstacle avoidance problem as an offline optimization problem. To address these challenges, we propose a duality-based safety-critical optimal control using nonsmooth control barrier functions for obstacle avoidance between polytopes, which can be solved in real-time with a QP-based optimization problem. A dual optimization problem is introduced to represent the minimum distance between polytopes and the Lagrangian function for the dual form is applied to construct a control barrier function. We validate the obstacle avoidance with the proposed dual formulation for L-shaped (sofa-shaped) controlled robot in a corridor environment. We demonstrate real-time tight obstacle avoidance with non-conservative maneuvers on a moving sofa (piano) problem with nonlinear dynamics.

We study online convex optimization with switching costs, a practically important but also extremely challenging problem due to the lack of complete offline information. By tapping into the power of machine learning (ML) based optimizers, ML-augmented online algorithms (also referred to as expert calibration in this paper) have been emerging as state of the art, with provable worst-case performance guarantees. Nonetheless, by using the standard practice of training an ML model as a standalone optimizer and plugging it into an ML-augmented algorithm, the average cost performance can be even worse than purely using ML predictions. In order to address the "how to learn" challenge, we propose EC-L2O (expert-calibrated learning to optimize), which trains an ML-based optimizer by explicitly taking into account the downstream expert calibrator. To accomplish this, we propose a new differentiable expert calibrator that generalizes regularized online balanced descent and offers a provably better competitive ratio than pure ML predictions when the prediction error is large. For training, our loss function is a weighted sum of two different losses -- one minimizing the average ML prediction error for better robustness, and the other one minimizing the post-calibration average cost. We also provide theoretical analysis for EC-L2O, highlighting that expert calibration can be even beneficial for the average cost performance and that the high-percentile tail ratio of the cost achieved by EC-L2O to that of the offline optimal oracle (i.e., tail cost ratio) can be bounded. Finally, we test EC-L2O by running simulations for sustainable datacenter demand response. Our results demonstrate that EC-L2O can empirically achieve a lower average cost as well as a lower competitive ratio than the existing baseline algorithms.

The naive importance sampling (IS) estimator generally does not work well in examples involving simultaneous inference on several targets, as the importance weights can take arbitrarily large values, making the estimator highly unstable. In such situations, alternative multiple IS estimators involving samples from multiple proposal distributions are preferred. Just like the naive IS, the success of these multiple IS estimators crucially depends on the choice of the proposal distributions. The selection of these proposal distributions is the focus of this article. We propose three methods: (i) a geometric space filling approach, (ii) a minimax variance approach, and (iii) a maximum entropy approach. The first two methods are applicable to any IS estimator, whereas the third approach is described in the context of Doss's (2010) two-stage IS estimator. For the first method, we propose a suitable measure of 'closeness' based on the symmetric Kullback-Leibler divergence, while the second and third approaches use estimates of asymptotic variances of Doss's (2010) IS estimator and Geyer's (1994) reverse logistic regression estimator, respectively. Thus, when samples from the proposal distributions are obtained by running Markov chains, we provide consistent spectral variance estimators for these asymptotic variances. The proposed methods for selecting proposal densities are illustrated using various detailed examples.

We provide a decision theoretic analysis of bandit experiments. The setting corresponds to a dynamic programming problem, but solving this directly is typically infeasible. Working within the framework of diffusion asymptotics, we define suitable notions of asymptotic Bayes and minimax risk for bandit experiments. For normally distributed rewards, the minimal Bayes risk can be characterized as the solution to a nonlinear second-order partial differential equation (PDE). Using a limit of experiments approach, we show that this PDE characterization also holds asymptotically under both parametric and non-parametric distribution of the rewards. The approach further describes the state variables it is asymptotically sufficient to restrict attention to, and therefore suggests a practical strategy for dimension reduction. The upshot is that we can approximate the dynamic programming problem defining the bandit experiment with a PDE which can be efficiently solved using sparse matrix routines. We derive the optimal Bayes and minimax policies from the numerical solutions to these equations. The proposed policies substantially dominate existing methods such as Thompson sampling. The framework also allows for substantial generalizations to the bandit problem such as time discounting and pure exploration motives.

Over the years, many graph problems specifically those in NP-complete are studied by a wide range of researchers. Some famous examples include graph colouring, travelling salesman problem and subgraph isomorphism. Most of these problems are typically addressed by exact algorithms, approximate algorithms and heuristics. There are however some drawback for each of these methods. Recent studies have employed learning-based frameworks such as machine learning techniques in solving these problems, given that they are useful in discovering new patterns in structured data that can be represented using graphs. This research direction has successfully attracted a considerable amount of attention. In this survey, we provide a systematic review mainly on classic graph problems in which learning-based approaches have been proposed in addressing the problems. We discuss the overview of each framework, and provide analyses based on the design and performance of the framework. Some potential research questions are also suggested. Ultimately, this survey gives a clearer insight and can be used as a stepping stone to the research community in studying problems in this field.

Federated learning (FL) has been recognized as a viable distributed learning paradigm which trains a machine learning model collaboratively with massive mobile devices in the wireless edge while protecting user privacy. Although various communication schemes have been proposed to expedite the FL process, most of them have assumed ideal wireless channels which provide reliable and lossless communication links between the server and mobile clients. Unfortunately, in practical systems with limited radio resources such as constraint on the training latency and constraints on the transmission power and bandwidth, transmission of a large number of model parameters inevitably suffers from quantization errors (QE) and transmission outage (TO). In this paper, we consider such non-ideal wireless channels, and carry out the first analysis showing that the FL convergence can be severely jeopardized by TO and QE, but intriguingly can be alleviated if the clients have uniform outage probabilities. These insightful results motivate us to propose a robust FL scheme, named FedTOE, which performs joint allocation of wireless resources and quantization bits across the clients to minimize the QE while making the clients have the same TO probability. Extensive experimental results are presented to show the superior performance of FedTOE for deep learning-based classification tasks with transmission latency constraints.

We introduce Universal Solution Manifold Network (USM-Net), a novel surrogate model, based on Artificial Neural Networks (ANNs), which applies to differential problems whose solution depends on physical and geometrical parameters. Our method employs a mesh-less architecture, thus overcoming the limitations associated with image segmentation and mesh generation required by traditional discretization methods. Indeed, we encode geometrical variability through scalar landmarks, such as coordinates of points of interest. In biomedical applications, these landmarks can be inexpensively processed from clinical images. Our approach is non-intrusive and modular, as we select a data-driven loss function. The latter can also be modified by considering additional constraints, thus leveraging available physical knowledge. Our approach can also accommodate a universal coordinate system, which supports the USM-Net in learning the correspondence between points belonging to different geometries, boosting prediction accuracy on unobserved geometries. Finally, we present two numerical test cases in computational fluid dynamics involving variable Reynolds numbers as well as computational domains of variable shape. The results show that our method allows for inexpensive but accurate approximations of velocity and pressure, avoiding computationally expensive image segmentation, mesh generation, or re-training for every new instance of physical parameters and shape of the domain.

We demonstrate that merely analog transmissions and match filtering can realize the function of an edge server in federated learning (FL). Therefore, a network with massively distributed user equipments (UEs) can achieve large-scale FL without an edge server. We also develop a training algorithm that allows UEs to continuously perform local computing without being interrupted by the global parameter uploading, which exploits the full potential of UEs' processing power. We derive convergence rates for the proposed schemes to quantify their training efficiency. The analyses reveal that when the interference obeys a Gaussian distribution, the proposed algorithm retrieves the convergence rate of a server-based FL. But if the interference distribution is heavy-tailed, then the heavier the tail, the slower the algorithm converges. Nonetheless, the system run time can be largely reduced by enabling computation in parallel with communication, whereas the gain is particularly pronounced when communication latency is high. These findings are corroborated via excessive simulations.

The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an increasing interest in the adaptive processing of graphs, which led to the development of different neural network-based methodologies. In this thesis, we take a different route and develop a Bayesian Deep Learning framework for graph learning. The dissertation begins with a review of the principles over which most of the methods in the field are built, followed by a study on graph classification reproducibility issues. We then proceed to bridge the basic ideas of deep learning for graphs with the Bayesian world, by building our deep architectures in an incremental fashion. This framework allows us to consider graphs with discrete and continuous edge features, producing unsupervised embeddings rich enough to reach the state of the art on several classification tasks. Our approach is also amenable to a Bayesian nonparametric extension that automatizes the choice of almost all model's hyper-parameters. Two real-world applications demonstrate the efficacy of deep learning for graphs. The first concerns the prediction of information-theoretic quantities for molecular simulations with supervised neural models. After that, we exploit our Bayesian models to solve a malware-classification task while being robust to intra-procedural code obfuscation techniques. We conclude the dissertation with an attempt to blend the best of the neural and Bayesian worlds together. The resulting hybrid model is able to predict multimodal distributions conditioned on input graphs, with the consequent ability to model stochasticity and uncertainty better than most works. Overall, we aim to provide a Bayesian perspective into the articulated research field of deep learning for graphs.

The conjoining of dynamical systems and deep learning has become a topic of great interest. In particular, neural differential equations (NDEs) demonstrate that neural networks and differential equation are two sides of the same coin. Traditional parameterised differential equations are a special case. Many popular neural network architectures, such as residual networks and recurrent networks, are discretisations. NDEs are suitable for tackling generative problems, dynamical systems, and time series (particularly in physics, finance, ...) and are thus of interest to both modern machine learning and traditional mathematical modelling. NDEs offer high-capacity function approximation, strong priors on model space, the ability to handle irregular data, memory efficiency, and a wealth of available theory on both sides. This doctoral thesis provides an in-depth survey of the field. Topics include: neural ordinary differential equations (e.g. for hybrid neural/mechanistic modelling of physical systems); neural controlled differential equations (e.g. for learning functions of irregular time series); and neural stochastic differential equations (e.g. to produce generative models capable of representing complex stochastic dynamics, or sampling from complex high-dimensional distributions). Further topics include: numerical methods for NDEs (e.g. reversible differential equations solvers, backpropagation through differential equations, Brownian reconstruction); symbolic regression for dynamical systems (e.g. via regularised evolution); and deep implicit models (e.g. deep equilibrium models, differentiable optimisation). We anticipate this thesis will be of interest to anyone interested in the marriage of deep learning with dynamical systems, and hope it will provide a useful reference for the current state of the art.

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