Physics-based optimization problems are generally very time-consuming, especially due to the computational complexity associated with the forward model. Recent works have demonstrated that physics-modelling can be approximated with neural networks. However, there is always a certain degree of error associated with this learning, and we study this aspect in this paper. We demonstrate through experiments on popular mathematical benchmarks, that neural network approximations (NN-proxies) of such functions when plugged into the optimization framework, can lead to erroneous results. In particular, we study the behaviour of particle swarm optimization and genetic algorithm methods and analyze their stability when coupled with NN-proxies. The correctness of the approximate model depends on the extent of sampling conducted in the parameter space, and through numerical experiments, we demonstrate that caution needs to be taken when constructing this landscape with neural networks. Further, the NN-proxies are hard to train for higher dimensional functions, and we present our insights for 4D and 10D problems. The error is higher for such cases, and we demonstrate that it is sensitive to the choice of the sampling scheme used to build the NN-proxy.

Any inference procedure that is too computationally expensive to be run on the full posterior can instead be run inexpensively on the coreset, with results that approximate those on the full data. However, current approaches are limited by either a significant run-time or the need for the user to specify a low-cost approximation to the full posterior. We propose a Bayesian coreset construction algorithm that first selects a uniformly random subset of data, and then optimizes the weights using a novel quasi-Newton method. Our algorithm is a simple to implement, black-box method, that does not require the user to specify a low-cost posterior approximation. It is the first to come with a general high-probability bound on the KL divergence of the output coreset posterior. Experiments demonstrate that our method provides significant improvements in coreset quality against alternatives with comparable construction times, with far less storage cost and user input required.

We consider the task of training machine learning models with data-dependent constraints. Such constraints often arise as empirical versions of expected value constraints that enforce fairness or stability goals. We reformulate data-dependent constraints so that they are calibrated: enforcing the reformulated constraints guarantees that their expected value counterparts are satisfied with a user-prescribed probability. The resulting optimization problem is amendable to standard stochastic optimization algorithms, and we demonstrate the efficacy of our method on a fairness-sensitive classification task where we wish to guarantee the classifier's fairness (at test time).

We study counterfactual classification as a new tool for decision-making under hypothetical (contrary to fact) scenarios. We propose a doubly-robust nonparametric estimator for a general counterfactual classifier, where we can incorporate flexible constraints by casting the classification problem as a nonlinear mathematical program involving counterfactuals. We go on to analyze the rates of convergence of the estimator and provide a closed-form expression for its asymptotic distribution. Our analysis shows that the proposed estimator is robust against nuisance model misspecification, and can attain fast $\sqrt{n}$ rates with tractable inference even when using nonparametric machine learning approaches. We study the empirical performance of our methods by simulation and apply them for recidivism risk prediction.

This thesis focuses on data that has complex spatio-temporal structure and on probabilistic graphical models that learn the structure in an interpretable and scalable manner. We target two research areas of interest: Gaussian graphical models for tensor-variate data and summarization of complex time-varying texts using topic models. This work advances the state-of-the-art in several directions. First, it introduces a new class of tensor-variate Gaussian graphical models via the Sylvester tensor equation. Second, it develops an optimization technique based on a fast-converging proximal alternating linearized minimization method, which scales tensor-variate Gaussian graphical model estimations to modern big-data settings. Third, it connects Kronecker-structured (inverse) covariance models with spatio-temporal partial differential equations (PDEs) and introduces a new framework for ensemble Kalman filtering that is capable of tracking chaotic physical systems. Fourth, it proposes a modular and interpretable framework for unsupervised and weakly-supervised probabilistic topic modeling of time-varying data that combines generative statistical models with computational geometric methods. Throughout, practical applications of the methodology are considered using real datasets. This includes brain-connectivity analysis using EEG data, space weather forecasting using solar imaging data, longitudinal analysis of public opinions using Twitter data, and mining of mental health related issues using TalkLife data. We show in each case that the graphical modeling framework introduced here leads to improved interpretability, accuracy, and scalability.

Optimization problems are a staple of today's scientific and technical landscape. However, at present, solvers of such problems are almost exclusively run on digital hardware. Using Turing machines as a mathematical model for any type of digital hardware, in this paper, we analyze fundamental limitations of this conceptual approach of solving optimization problems. Since in most applications, the optimizer itself is of significantly more interest than the optimal value of the corresponding function, we will focus on computability of the optimizer. In fact, we will show that in various situations the optimizer is unattainable on Turing machines and consequently on digital computers. Moreover, even worse, there does not exist a Turing machine, which approximates the optimizer itself up to a certain constant error. We prove such results for a variety of well-known problems from very different areas, including artificial intelligence, financial mathematics, and information theory, often deriving the even stronger result that such problems are not Banach-Mazur computable, also not even in an approximate sense.

The combinatorial problem of learning directed acyclic graphs (DAGs) from data was recently framed as a purely continuous optimization problem by leveraging a differentiable acyclicity characterization of DAGs based on the trace of a matrix exponential function. Existing acyclicity characterizations are based on the idea that powers of an adjacency matrix contain information about walks and cycles. In this work, we propose a new acyclicity characterization based on the log-determinant (log-det) function, which leverages the nilpotency property of DAGs. To deal with the inherent asymmetries of a DAG, we relate the domain of our log-det characterization to the set of $\textit{M-matrices}$, which is a key difference to the classical log-det function defined over the cone of positive definite matrices. Similar to acyclicity functions previously proposed, our characterization is also exact and differentiable. However, when compared to existing characterizations, our log-det function: (1) Is better at detecting large cycles; (2) Has better-behaved gradients; and (3) Its runtime is in practice about an order of magnitude faster. From the optimization side, we drop the typically used augmented Lagrangian scheme and propose DAGMA ($\textit{DAGs via M-matrices for Acyclicity}$), a method that resembles the central path for barrier methods. Each point in the central path of DAGMA is a solution to an unconstrained problem regularized by our log-det function, then we show that at the limit of the central path the solution is guaranteed to be a DAG. Finally, we provide extensive experiments for $\textit{linear}$ and $\textit{nonlinear}$ SEMs and show that our approach can reach large speed-ups and smaller structural Hamming distances against state-of-the-art methods. Code implementing the proposed method is open-source and publicly available at https://github.com/kevinsbello/dagma.

We give a method for proactively identifying small, plausible shifts in distribution which lead to large differences in model performance. These shifts are defined via parametric changes in the causal mechanisms of observed variables, where constraints on parameters yield a "robustness set" of plausible distributions and a corresponding worst-case loss over the set. While the loss under an individual parametric shift can be estimated via reweighting techniques such as importance sampling, the resulting worst-case optimization problem is non-convex, and the estimate may suffer from large variance. For small shifts, however, we can construct a local second-order approximation to the loss under shift and cast the problem of finding a worst-case shift as a particular non-convex quadratic optimization problem, for which efficient algorithms are available. We demonstrate that this second-order approximation can be estimated directly for shifts in conditional exponential family models, and we bound the approximation error. We apply our approach to a computer vision task (classifying gender from images), revealing sensitivity to shifts in non-causal attributes.

The meltdowns at Southwest and the FAA, just weeks apart, were because of weaknesses in systems scheduled for upgrades--underscoring the urgent need to give priority to efforts to modernize those systems, as well as the consequences of waiting to do so, the consultants said. While starting over wholesale with new information-technology infrastructure is likely unrealistic, consultants said, the sector should take advantage of cloud-based tools that can integrate the fire hose of real-time data driving airline operations. Newer, cloud-based infrastructure and databases can scale horizontally--meaning they can take advantage of distributed computing resources across the internet as needed. This design allows information to flow more freely, reducing the likelihood of glitches that cascade into systemwide shutdowns. Older, legacy systems are limited to the amount of computing power available.

Human long duration exploration missions (LDEMs) raise a number of technological challenges. This paper addresses the question of the crew autonomy: as the distances increase, the communication delays and constraints tend to prevent the astronauts from being monitored and supported by a real time ground control. Eventually, future planetary missions will necessarily require a form of astronaut self-scheduling. We study the usage of a computer decision-support tool by a crew of analog astronauts, during a Mars simulation mission conducted at the Mars Desert Research Station (MDRS, Mars Society) in Utah. The proposed tool, called Romie, belongs to the new category of Robust Advanced Modelling and Scheduling (RAMS) systems. It allows the crew members (i) to visually model their scientific objectives and constraints, (ii) to compute near-optimal operational schedules while taking uncertainty into account, (iii) to monitor the execution of past and current activities, and (iv) to modify scientific objectives/constraints w.r.t. unforeseen events and opportunistic science. In this study, we empirically measure how the astronauts, who are novice planners, perform at using such a tool when self-scheduling under the realistic assumptions of a simulated Martian planetary habitat.