Joint network topology inference represents a canonical problem of jointly learning multiple graph Laplacian matrices from heterogeneous graph signals. In such a problem, a widely employed assumption is that of a simple common component shared among multiple networks. However, in practice, a more intricate topological pattern, comprising simultaneously of sparse, homogeneity and heterogeneity components, would exhibit in multiple networks. In this paper, we propose a general graph estimator based on a novel structured fusion regularization that enables us to jointly learn multiple graph Laplacian matrices with such complex topological patterns, and enjoys both high computational efficiency and rigorous theoretical guarantee. Moreover, in the proposed regularization term, the topological pattern among networks is characterized by a Gram matrix, endowing our graph estimator with the ability of flexible modelling different types of topological patterns by different choices of the Gram matrix. Computationally, the regularization term, coupling the parameters together, makes the formulated optimization problem intractable and thus, we develop a computationally-scalable algorithm based on the alternating direction method of multipliers (ADMM) to solve it efficiently. Theoretically, we provide a theoretical analysis of the proposed graph estimator, which establishes a non-asymptotic bound of the estimation error under the high-dimensional setting and reflects the effect of several key factors on the convergence rate of our algorithm. Finally, the superior performance of the proposed method is illustrated through simulated and real data examples.

Bio-inspired computing focuses on extracting computational models for problem solving from in-depth understanding of behaviour and mechanisms of biological systems. In recent years, cellular computational models based on the structure and the processes of living cells, such as bacterial colonies [43] and viral models [23] have become an important line of research in bio-inspired computing. Physarum-computing, as an example of cellular computing model, has attracted the attention of many researchers [84]. Physarum polycephalum (Physarum for short) is an example of plasmodial slime moulds that are classified as a fungus "Myxomycetes" [21]. In recent years, research on Physarum-inspired computing has become more popular since Nakagaki et al. (2000) performed their well-known experiments showing that Physarum was able to find the shortest route through a maze [57]. Recent research has confirmed the ability of Physarum-inspired algorithms to solve a wide range of problems [103, 78]. Physarum can be modelled as a reaction-diffusion system (cytoplasmic liquid) encapsulated in an elastic growing membrane of actin-myosin cytoskeleton [2].

This course is about the fundamental concepts of algorithmic problems focusing on recursion, backtracking, dynamic programming and divide and conquer approaches. As far as I am concerned, these techniques are very important nowadays, algorithms can be used (and have several applications) in several fields from software engineering to investment banking or R&D. In each section we will talk about the theoretical background for all of these algorithms then we are going to implement these problems together from scratch in Python. Thanks for joining the course, let's get started!

Portfolio optimization is the process of choosing the best portfolio among the set of all portfolios. The naive way is to select a group of random allocations and figure out which one has the best Sharpe Ratio. This is known as the Monte Carlo Simulation where randomly a weight is assigned to each security in the portfolio and then the mean daily return and standard deviation of daily return is calculated. This helps in calculating the Sharpe Ratio for randomly selected allocations. But the naive way is time taking so an optimization algorithm is used which works on the concept of the minimizer.

Valiant (2009) introduced a framework for a quantitative approach to evolution, called evolvability. The idea is, roughly, that there is an ideal behavior in every environment and the feedback that the various organisms receive during evolution indicates how close their behavior is to ideal. Ultimately, evolvability aims at modeling and explaining mechanisms that allow near-optimal behavior of organisms while exploiting realistic computational resources. Due to a result by Feldman (2008), evolvability is equivalent to learning in the correlational statistical query (CSQ) model (Bshouty & Feldman, 2002). Thus, evolvability algorithms correspond to a special type of local search learning algorithms that fall under the umbrella of the probably approximately correct (PAC) model of learning (Valiant, 1984).

Despite deep learning (DL) success in classification problems, DL classifiers do not provide a sound mechanism to decide when to refrain from predicting. Recent works tried to control the overall prediction risk with classification with rejection options. However, existing works overlook the different significance of different classes. We introduce Set-classifier with Class-specific RIsk Bounds (SCRIB) to tackle this problem, assigning multiple labels to each example. Given the output of a black-box model on the validation set, SCRIB constructs a set-classifier that controls the class-specific prediction risks with a theoretical guarantee. The key idea is to reject when the set classifier returns more than one label. We validated SCRIB on several medical applications, including sleep staging on electroencephalogram (EEG) data, X-ray COVID image classification, and atrial fibrillation detection based on electrocardiogram (ECG) data. SCRIB obtained desirable class-specific risks, which are 35\%-88\% closer to the target risks than baseline methods.

The no free lunch theorem states that no model is better suited to every problem. A question that arises from this is how to design methods that propose optimizers tailored to specific problems achieving state-of-the-art performance. This paper addresses this issue by proposing the use of meta-learning to infer population-based black-box optimizers that can automatically adapt to specific classes of problems. We suggest a general modeling of population-based algorithms that result in Learning-to-Optimize POMDP (LTO-POMDP), a meta-learning framework based on a specific partially observable Markov decision process (POMDP). From that framework's formulation, we propose to parameterize the algorithm using deep recurrent neural networks and use a meta-loss function based on stochastic algorithms' performance to train efficient data-driven optimizers over several related optimization tasks. The learned optimizers' performance based on this implementation is assessed on various black-box optimization tasks and hyperparameter tuning of machine learning models. Our results revealed that the meta-loss function encourages a learned algorithm to alter its search behavior so that it can easily fit into a new context. Thus, it allows better generalization and higher sample efficiency than state-of-the-art generic optimization algorithms, such as the Covariance matrix adaptation evolution strategy (CMA-ES).

In this paper, we develop two new algorithms, called, \textbf{FedDR} and \textbf{asyncFedDR}, for solving a fundamental nonconvex optimization problem in federated learning. Our algorithms rely on a novel combination between a nonconvex Douglas-Rachford splitting method, randomized block-coordinate strategies, and asynchronous implementation. Unlike recent methods in the literature, e.g., FedSplit and FedPD, our algorithms update only a subset of users at each communication round, and possibly in an asynchronous mode, making them more practical. These new algorithms also achieve communication efficiency and more importantly can handle statistical and system heterogeneity, which are the two main challenges in federated learning. Our convergence analysis shows that the new algorithms match the communication complexity lower bound up to a constant factor under standard assumptions. Our numerical experiments illustrate the advantages of the proposed methods compared to existing ones using both synthetic and real datasets.

Bayesian optimization has emerged as a powerful strategy to accelerate scientific discovery by means of autonomous experimentation. However, expensive measurements are required to accurately estimate materials properties, and can quickly become a hindrance to exhaustive materials discovery campaigns. Here, we introduce Gemini: a data-driven model capable of using inexpensive measurements as proxies for expensive measurements by correcting systematic biases between property evaluation methods. We recommend using Gemini for regression tasks with sparse data and in an autonomous workflow setting where its predictions of expensive to evaluate objectives can be used to construct a more informative acquisition function, thus reducing the number of expensive evaluations an optimizer needs to achieve desired target values. In a regression setting, we showcase the ability of our method to make accurate predictions of DFT calculated bandgaps of hybrid organic-inorganic perovskite materials. We further demonstrate the benefits that Gemini provides to autonomous workflows by augmenting the Bayesian optimizer Phoenics to yeild a scalable optimization framework leveraging multiple sources of measurement. Finally, we simulate an autonomous materials discovery platform for optimizing the activity of electrocatalysts for the oxygen evolution reaction. Realizing autonomous workflows with Gemini, we show that the number of measurements of a composition space comprising expensive and rare metals needed to achieve a target overpotential is significantly reduced when measurements from a proxy composition system with less expensive metals are available.

Reinforcement Learning (RL) has been able to solve hard problems such as playing Atari games or solving the game of Go, with a unified approach. Yet modern deep RL approaches are still not widely used in real-world applications. One reason could be the lack of guarantees on the performance of the intermediate executed policies, compared to an existing (already working) baseline policy. In this paper, we propose an online model-free algorithm that solves conservative exploration in the policy optimization problem. We show that the regret of the proposed approach is bounded by $\tilde{\mathcal{O}}(\sqrt{T})$ for both discrete and continuous parameter spaces.