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In design, fabrication, and control problems, we are often faced with the task of synthesis, in which we must generate an object or configuration that satisfies a set of constraints while maximizing one or more objective functions. The synthesis problem is typically characterized by a physical process in which many different realizations may achieve the goal. This many-to-one map presents challenges to the supervised learning of feed-forward synthesis, as the set of viable designs may have a complex structure. In addition, the non-differentiable nature of many physical simulations prevents direct optimization. We address both of these problems with a two-stage neural network architecture that we may consider to be an autoencoder. We first learn the decoder: a differentiable surrogate that approximates the many-to-one physical realization process. We then learn the encoder, which maps from goal to design, while using the fixed decoder to evaluate the quality of the realization. We evaluate the approach on two case studies: extruder path planning in additive manufacturing and constrained soft robot inverse kinematics. We compare our approach to direct optimization of design using the learned surrogate, and to supervised learning of the synthesis problem. We find that our approach produces higher quality solutions than supervised learning, while being competitive in quality with direct optimization, at a greatly reduced computational cost.

Floating offshore structures often exhibit low-frequency oscillatory motions in the horizontal plane, with amplitudes in the same order as their characteristic dimensions and larger than the corresponding wave-frequency responses, making the traditional formulations in an inertial coordinate system inconsistent and less applicable. To address this issue, we explore an alternative formulation completely based on a non-inertial body-fixed coordinate system. Unlike the traditional seakeeping models, this formulation consistently allows for large-amplitude horizontal motions. A numerical model based on a higher-order boundary element is applied to solve the resulting boundary-value problems in the time domain. A new set of explicit time-integration methods, which do not necessitate the use of upwind schemes for spatial derivatives, are designed to deal with the convective-type free-surface conditions. To suppress the weak saw-tooth instabilities on the free surface in time marching, we also present novel low-pass filters based on optimized weighted-least-squares, which are in principle applicable for both structured and unstructured meshes. For ship seakeeping and added resistance analyses, we show that the present computational model does not need to use soft-springs for surge and sway, in contrast to the traditional models. For a spar floating offshore wind turbine (FOWT), the importance of consistently taking into account the effects of large horizontal motions is demonstrated considering the bi-chromatic incident waves. The present model is also referred to as a complete 2nd order wave-load model, as all the 2nd order wave loads, including the sum-frequency and difference-frequency components, are solved simultaneously.

We propose a fast algorithm for the probabilistic solution of boundary value problems (BVPs), which are ordinary differential equations subject to boundary conditions. In contrast to previous work, we introduce a Gauss--Markov prior and tailor it specifically to BVPs, which allows computing a posterior distribution over the solution in linear time, at a quality and cost comparable to that of well-established, non-probabilistic methods. Our model further delivers uncertainty quantification, mesh refinement, and hyperparameter adaptation. We demonstrate how these practical considerations positively impact the efficiency of the scheme. Altogether, this results in a practically usable probabilistic BVP solver that is (in contrast to non-probabilistic algorithms) natively compatible with other parts of the statistical modelling tool-chain.

Gradient flows are a powerful tool for optimizing functionals in general metric spaces, including the space of probabilities endowed with the Wasserstein metric. A typical approach to solving this optimization problem relies on its connection to the dynamic formulation of optimal transport and the celebrated Jordan-Kinderlehrer-Otto (JKO) scheme. However, this formulation involves optimization over convex functions, which is challenging, especially in high dimensions. In this work, we propose an approach that relies on the recently introduced input-convex neural networks (ICNN) to parameterize the space of convex functions in order to approximate the JKO scheme, as well as in designing functionals over measures that enjoy convergence guarantees. We derive a computationally efficient implementation of this JKO-ICNN framework and use various experiments to demonstrate its feasibility and validity in approximating solutions of low-dimensional partial differential equations with known solutions. We also explore the use of our JKO-ICNN approach in high dimensions with an experiment in controlled generation for molecular discovery.

Measurement error is a pervasive issue which renders the results of an analysis unreliable. The measurement error literature contains numerous correction techniques, which can be broadly divided into those which aim to produce exactly consistent estimators, and those which are only approximately consistent. While consistency is a desirable property, it is typically attained only under specific model assumptions. Two approximately consistent techniques, regression calibration and simulation extrapolation, are used frequently in a wide variety of parametric and semiparametric settings. We generalize these corrections, relaxing assumptions placed on replicate measurements. Under regularity conditions, the estimators are shown to be asymptotically normal, with a sandwich estimator for the asymptotic variance. Through simulation, we demonstrate the improved performance of our estimators, over the standard techniques, when these assumptions are violated. We motivate these corrections using the Framingham Heart Study, and apply our generalized techniques to an analysis of these data.

We study a stochastic program where the probability distribution of the uncertain problem parameters is unknown and only indirectly observed via finitely many correlated samples generated by an unknown Markov chain with $d$ states. We propose a data-driven distributionally robust optimization model to estimate the problem's objective function and optimal solution. By leveraging results from large deviations theory, we derive statistical guarantees on the quality of these estimators. The underlying worst-case expectation problem is nonconvex and involves $\mathcal O(d^2)$ decision variables. Thus, it cannot be solved efficiently for large $d$. By exploiting the structure of this problem, we devise a customized Frank-Wolfe algorithm with convex direction-finding subproblems of size $\mathcal O(d)$. We prove that this algorithm finds a stationary point efficiently under mild conditions. The efficiency of the method is predicated on a dimensionality reduction enabled by a dual reformulation. Numerical experiments indicate that our approach has better computational and statistical properties than the state-of-the-art methods.

Monte Carlo approximations for random linear elliptic PDE constrained optimization problems are studied. We use empirical process theory to obtain best possible mean convergence rates $O(n^{-\frac{1}{2}})$ for optimal values and solutions, and a central limit theorem for optimal values. The latter allows to determine asymptotically consistent confidence intervals by using resampling techniques.

Structured output prediction problems (e.g., sequential tagging, hierarchical multi-class classification) often involve constraints over the output label space. These constraints interact with the learned models to filter infeasible solutions and facilitate in building an accountable system. However, although constraints are useful, they are often based on hand-crafted rules. This raises a question -- \emph{can we mine constraints and rules from data based on a learning algorithm?} In this paper, we present a general framework for mining constraints from data. In particular, we consider the inference in structured output prediction as an integer linear programming (ILP) problem. Then, given the coefficients of the objective function and the corresponding solution, we mine the underlying constraints by estimating the outer and inner polytopes of the feasible set. We verify the proposed constraint mining algorithm in various synthetic and real-world applications and demonstrate that the proposed approach successfully identifies the feasible set at scale. In particular, we show that our approach can learn to solve 9x9 Sudoku puzzles and minimal spanning tree problems from examples without providing the underlying rules. Our algorithm can also integrate with a neural network model to learn the hierarchical label structure of a multi-label classification task. Besides, we provide a theoretical analysis about the tightness of the polytopes and the reliability of the mined constraints.

Bayesian optimization (BO) is a popular method for optimizing expensive-to-evaluate black-box functions. BO budgets are typically given in iterations, which implicitly assumes each evaluation has the same cost. In fact, in many BO applications, evaluation costs vary significantly in different regions of the search space. In hyperparameter optimization, the time spent on neural network training increases with layer size; in clinical trials, the monetary cost of drug compounds vary; and in optimal control, control actions have differing complexities. Cost-constrained BO measures convergence with alternative cost metrics such as time, money, or energy, for which the sample efficiency of standard BO methods is ill-suited. For cost-constrained BO, cost efficiency is far more important than sample efficiency. In this paper, we formulate cost-constrained BO as a constrained Markov decision process (CMDP), and develop an efficient rollout approximation to the optimal CMDP policy that takes both the cost and future iterations into account. We validate our method on a collection of hyperparameter optimization problems as well as a sensor set selection application.

Spatio-temporal forecasting has numerous applications in analyzing wireless, traffic, and financial networks. Many classical statistical models often fall short in handling the complexity and high non-linearity present in time-series data. Recent advances in deep learning allow for better modelling of spatial and temporal dependencies. While most of these models focus on obtaining accurate point forecasts, they do not characterize the prediction uncertainty. In this work, we consider the time-series data as a random realization from a nonlinear state-space model and target Bayesian inference of the hidden states for probabilistic forecasting. We use particle flow as the tool for approximating the posterior distribution of the states, as it is shown to be highly effective in complex, high-dimensional settings. Thorough experimentation on several real world time-series datasets demonstrates that our approach provides better characterization of uncertainty while maintaining comparable accuracy to the state-of-the art point forecasting methods.