State-of-the-art optimization is steadily shifting towards massively parallel pipelines with extremely large batch sizes. As a consequence, CPU-bound preprocessing and disk/memory/network operations have emerged as new performance bottlenecks, as opposed to hardware-accelerated gradient computations. In this regime, a recently proposed approach is data echoing (Choi et al., 2019), which takes repeated gradient steps on the same batch while waiting for fresh data to arrive from upstream. We provide the first convergence analyses of "data-echoed" extensions of common optimization methods, showing that they exhibit provable improvements over their synchronous counterparts. Specifically, we show that in convex optimization with stochastic minibatches, data echoing affords speedups on the curvature-dominated part of the convergence rate, while maintaining the optimal statistical rate.

The recent increase in volume and complexity of available astronomical data has led to a wide use of supervised machine learning techniques. Active learning strategies have been proposed as an alternative to optimize the distribution of scarce labeling resources. However, due to the specific conditions in which labels can be acquired, fundamental assumptions, such as sample representativeness and labeling cost stability cannot be fulfilled. The Recommendation System for Spectroscopic follow-up (RESSPECT) project aims to enable the construction of optimized training samples for the Rubin Observatory Legacy Survey of Space and Time (LSST), taking into account a realistic description of the astronomical data environment. In this work, we test the robustness of active learning techniques in a realistic simulated astronomical data scenario. Our experiment takes into account the evolution of training and pool samples, different costs per object, and two different sources of budget. Results show that traditional active learning strategies significantly outperform random sampling. Nevertheless, more complex batch strategies are not able to significantly overcome simple uncertainty sampling techniques. Our findings illustrate three important points: 1) active learning strategies are a powerful tool to optimize the label-acquisition task in astronomy, 2) for upcoming large surveys like LSST, such techniques allow us to tailor the construction of the training sample for the first day of the survey, and 3) the peculiar data environment related to the detection of astronomical transients is a fertile ground that calls for the development of tailored machine learning algorithms.

We study the problem of approximating the level set of an unknown function by sequentially querying its values. We introduce a family of algorithms called Bisect and Approximate through which we reduce the level set approximation problem to a local function approximation problem. We then show how this approach leads to rate-optimal sample complexity guarantees for H{\"o}lder functions, and we investigate how such rates improve when additional smoothness or other structural assumptions hold true.

Continuum-armed bandits (a.k.a., black-box or $0^{th}$-order optimization) involves optimizing an unknown objective function given an oracle that evaluates the function at a query point, with the goal of using as few query points as possible. In the most well-studied case, the objective function is assumed to be Lipschitz continuous and minimax rates of simple and cumulative regrets are known in both noiseless and noisy settings. This paper studies continuum-armed bandits under more general smoothness conditions, namely Besov smoothness conditions, on the objective function. In both noiseless and noisy conditions, we derive minimax rates under simple and cumulative regrets. Our results show that minimax rates over objective functions in a Besov space are identical to minimax rates over objective functions in the smallest H\"older space into which the Besov space embeds.

Learning heuristics for combinatorial optimization problems through graph neural networks have recently shown promising results on some classic NP-hard problems. These are single-level optimization problems with only one player. Multilevel combinatorial optimization problems are their generalization, encompassing situations with multiple players taking decisions sequentially. By framing them in a multi-agent reinforcement learning setting, we devise a value-based method to learn to solve multilevel budgeted combinatorial problems involving two players in a zero-sum game over a graph. Our framework is based on a simple curriculum: if an agent knows how to estimate the value of instances with budgets up to $B$, then solving instances with budget $B+1$ can be done in polynomial time regardless of the direction of the optimization by checking the value of every possible afterstate. Thus, in a bottom-up approach, we generate datasets of heuristically solved instances with increasingly larger budgets to train our agent. We report results close to optimality on graphs up to $100$ nodes and a $185 \times$ speedup on average compared to the quickest exact solver known for the Multilevel Critical Node problem, a max-min-max trilevel problem that has been shown to be at least $\Sigma_2^p$-hard.

We develop a novel and single-loop variance-reduced algorithm to solve a class of stochastic nonconvex-convex minimax problems involving a nonconvex-linear objective function, which has various applications in different fields such as machine learning and robust optimization. This problem class has several computational challenges due to its nonsmoothness, nonconvexity, nonlinearity, and non-separability of the objective functions. Our approach relies on a new combination of recent ideas, including smoothing and hybrid biased variance-reduced techniques. Our algorithm and its variants can achieve $\mathcal{O}(T^{-2/3})$-convergence rate and the best known oracle complexity under standard assumptions, where $T$ is the iteration counter. They have several computational advantages compared to existing methods such as simple to implement and less parameter tuning requirements. They can also work with both single sample or mini-batch on derivative estimators, and with constant or diminishing step-sizes. We demonstrate the benefits of our algorithms over existing methods through two numerical examples, including a nonsmooth and nonconvex-non-strongly concave minimax model.

Generating a novel and optimized molecule with desired chemical properties is an essential part of the drug discovery process. Failure to meet one of the required properties can frequently lead to failure in a clinical test which is costly. In addition, optimizing these multiple properties is a challenging task because the optimization of one property is prone to changing other properties. In this paper, we pose this multi-property optimization problem as a sequence translation process and propose a new optimized molecule generator model based on the Transformer with two constraint networks: property prediction and similarity prediction. We further improve the model by incorporating score predictions from these constraint networks in a modified beam search algorithm. The experiments demonstrate that our proposed model outperforms state-of-the-art models by a significant margin for optimizing multiple properties simultaneously.

Bayesian optimization forms a set of powerful tools that allows efficient black-box optimization and has been applied in a large variety of fields. In this thesis we first seek to advance Bayesian optimization by using estimated derivative observations. Later, we seek to tackle down the issues in Bayesian optimization when a large number of derivative observations and/or function observations are present. We start to describe our motivations in Chapter 1. We then give a broad review of Bayesian optimization in Chapter 2, where we start by covering the history of Bayesian optimization and its components.

Many important problems in science and engineering, such as drug design, involve optimizing an expensive black-box objective function over a complex, high-dimensional, and structured input space. Although machine learning techniques have shown promise in solving such problems, existing approaches substantially lack sample efficiency. We introduce an improved method for efficient black-box optimization, which performs the optimization in the low-dimensional, continuous latent manifold learned by a deep generative model. In contrast to previous approaches, we actively steer the generative model to maintain a latent manifold that is highly useful for efficiently optimizing the objective. We achieve this by periodically retraining the generative model on the data points queried along the optimization trajectory, as well as weighting those data points according to their objective function value. This weighted retraining can be easily implemented on top of existing methods, and is empirically shown to significantly improve their efficiency and performance on synthetic and real-world optimization problems.

Curriculum learning (CL) is a training strategy that trains a machine learning model from easier data to harder data, which imitates the meaningful learning order in human curricula. As an easy-to-use plug-in tool, the CL strategy has demonstrated its power in improving the generalization capacity and convergence rate of various models in a wide range of scenarios such as computer vision and natural language processing, etc. In this survey article, we comprehensively review CL from various aspects including motivations, definitions, theories, and applications. We discuss works on curriculum learning within a general CL framework, elaborating on how to design a manually predefined curriculum or an automatic curriculum. In particular, we summarize existing CL designs based on the general framework of Difficulty Measurer + Training Scheduler and further categorize the methodologies for automatic CL into four groups, i.e., Self-paced Learning, Transfer Teacher, RL Teacher, and Other Automatic CL. Finally, we present brief discussions on the relationships between CL and other methods, and point out potential future research directions deserving further investigations.