Hwanwoo Kim

Hwanwoo Kim, Daniel Sanz-Alonso, Ruiyi Yang

This paper integrates manifold learning techniques within a \emph{Gaussian process upper confidence bound} algorithm to optimize an objective function on a manifold. Our approach is motivated by applications where a full representation of the manifold is not available and querying the objective is expensive. We rely on a point cloud of manifold samples to define a graph Gaussian process surrogate model for the objective. Query points are sequentially chosen using the posterior distribution of the surrogate model given all previous queries. We establish regret bounds in terms of the number of queries and the size of the point cloud. Several numerical examples complement the theory and illustrate the performance of our method.

Hwanwoo Kim, Daniel Sanz-Alonso

This paper proposes novel noise-free Bayesian optimization strategies that rely on a random exploration step to enhance the accuracy of Gaussian process surrogate models. The new algorithms retain the ease of implementation of the classical GP-UCB algorithm, but the additional random exploration step accelerates their convergence, nearly achieving the optimal convergence rate. Furthermore, to facilitate Bayesian inference with an intractable likelihood, we propose to utilize optimization iterates for maximum a posteriori estimation to build a Gaussian process surrogate model for the unnormalized log-posterior density. We provide bounds for the Hellinger distance between the true and the approximate posterior distributions in terms of the number of design points. We demonstrate the effectiveness of our Bayesian optimization algorithms in non-convex benchmark objective functions, in a machine learning hyperparameter tuning problem, and in a black-box engineering design problem. The effectiveness of our posterior approximation approach is demonstrated in two Bayesian inference problems for parameters of dynamical systems.

Hwanwoo Kim, Xin Zhang, Jiwei Zhao et al.

The presence of distribution shifts poses a significant challenge for deploying modern machine learning models in real-world applications. This work focuses on the target shift problem in a regression setting (Zhang et al., 2013; Nguyen et al., 2016). More specifically, the target variable y (also known as the response variable), which is continuous, has different marginal distributions in the training source and testing domain, while the conditional distribution of features x given y remains the same. While most literature focuses on classification tasks with finite target space, the regression problem has an infinite dimensional target space, which makes many of the existing methods inapplicable. In this work, we show that the continuous target shift problem can be addressed by estimating the importance weight function from an ill-posed integral equation. We propose a nonparametric regularized approach named ReTaSA to solve the ill-posed integral equation and provide theoretical justification for the estimated importance weight function. The effectiveness of the proposed method has been demonstrated with extensive numerical studies on synthetic and real-world datasets.

Hwanwoo Kim, Chong Liu, Yuxin Chen

Bayesian optimization (BO) is a widely used iterative algorithm for optimizing black-box functions. Each iteration requires maximizing an acquisition function, such as the upper confidence bound (UCB) or a sample path from the Gaussian process (GP) posterior, as in Thompson sampling (TS). However, finding an exact solution to these maximization problems is often intractable and computationally expensive. Reflecting such realistic situations, in this paper, we delve into the effect of inexact maximizers of the acquisition functions. Defining a measure of inaccuracy in acquisition solutions, we establish cumulative regret bounds for both GP-UCB and GP-TS without requiring exact solutions of acquisition function maximization. Our results show that under appropriate conditions on accumulated inaccuracy, inexact BO algorithms can still achieve sublinear cumulative regret. Motivated by such findings, we provide both theoretical justification and numerical validation for random grid search as an effective and computationally efficient acquisition function solver.

Hwanwoo Kim, Eric Laber

Q-learning and SARSA are foundational reinforcement learning algorithms whose practical success depends critically on step-size calibration. Step-sizes that are too large can cause numerical instability, while step-sizes that are too small can lead to slow progress. We propose implicit variants of Q-learning and SARSA that reformulate their iterative updates as fixed-point equations. This yields an adaptive step-size adjustment that scales inversely with feature norms, providing automatic regularization without manual tuning. Our non-asymptotic analyses demonstrate that implicit methods maintain stability over significantly broader step-size ranges. Under favorable conditions, it permits arbitrarily large step-sizes while achieving comparable convergence rates. Empirical validation across benchmark environments spanning discrete and continuous state spaces shows that implicit Q-learning and SARSA exhibit substantially reduced sensitivity to step-size selection, achieving stable performance with step-sizes that would cause standard methods to fail.

Hwanwoo Kim, Dongkyu Derek Cho, Eric Laber

Temporal difference (TD) learning is a cornerstone of reinforcement learning. In the average-reward setting, standard TD($λ$) is highly sensitive to the choice of step-size and thus requires careful tuning to maintain numerical stability. We introduce average-reward implicit TD($λ$), which employs an implicit fixed point update to provide data-adaptive stabilization while preserving the per iteration computational complexity of standard average-reward TD($λ$). In contrast to prior finite-time analyses of average-reward TD($λ$), which impose restrictive step-size conditions, we establish finite-time error bounds for the implicit variant under substantially weaker step-size requirements. Empirically, average-reward implicit TD($λ$) operates reliably over a much broader range of step-sizes and exhibits markedly improved numerical stability. This enables more efficient policy evaluation and policy learning, highlighting its effectiveness as a robust alternative to average-reward TD($λ$).

Hwanwoo Kim, Simon Mak, Ann-Kathrin Schuetz et al.

With advances in scientific computing, computer experiments are increasingly used for optimizing complex systems. However, for modern applications, e.g., the optimization of nuclear physics detectors, each experiment run can require hundreds of CPU hours, making the optimization of its black-box simulator over a high-dimensional space a challenging task. Given limited runs at inputs $\mathbf{x}_1, \cdots, \mathbf{x}_n$, the best solution from these evaluated inputs can be far from optimal, particularly as dimensionality increases. Existing black-box methods, however, largely employ this ''pick-the-winner'' (PW) solution, which leads to mediocre optimization performance. To address this, we propose a new Black-box Optimization via Marginal Means (BOMM) approach. The key idea is a new estimator of a global optimizer $\mathbf{x}^*$ that leverages the so-called marginal mean functions, which can be efficiently inferred with limited runs in high dimensions. Unlike PW, this estimator can select solutions beyond evaluated inputs for improved optimization performance. Assuming the objective function follows a generalized additive model with unknown link function and under mild conditions, we prove that the BOMM estimator not only is consistent for optimization, but also has an optimization rate that tempers the ''curse-of-dimensionality'' faced by existing methods, thus enabling better performance as dimensionality increases. We present a practical framework for implementing BOMM using the transformed additive Gaussian process surrogate model. Finally, we demonstrate the effectiveness of BOMM in numerical experiments and an application on neutrino detector optimization in nuclear physics.

Hwanwoo Kim, Panos Toulis, Eric Laber

Temporal difference (TD) learning is a foundational algorithm in reinforcement learning (RL). For nearly forty years, TD learning has served as a workhorse for applied RL as well as a building block for more complex and specialized algorithms. However, despite its widespread use, TD procedures are generally sensitive to step size specification. A poor choice of step size can dramatically increase variance and slow convergence in both on-policy and off-policy evaluation tasks. In practice, researchers use trial and error to identify stable step sizes, but these approaches tend to be ad hoc and inefficient. As an alternative, we propose implicit TD algorithms that reformulate TD updates into fixed point equations. Such updates are more stable and less sensitive to step size without sacrificing computational efficiency. Moreover, we derive asymptotic convergence guarantees and finite-time error bounds for our proposed implicit TD algorithms, which include implicit TD(0), TD($λ$), and TD with gradient correction (TDC). Our results show that implicit TD algorithms are applicable to a much broader range of step sizes, and thus provide a robust and versatile framework for policy evaluation and value approximation in modern RL tasks. We demonstrate these benefits empirically through extensive numerical examples spanning both on-policy and off-policy tasks.

Shiv Agrawal, Hwanwoo Kim, Daniel Sanz-Alonso et al.

Hierarchical models with gamma hyperpriors provide a flexible, sparse-promoting framework to bridge $L^1$ and $L^2$ regularizations in Bayesian formulations to inverse problems. Despite the Bayesian motivation for these models, existing methodologies are limited to \textit{maximum a posteriori} estimation. The potential to perform uncertainty quantification has not yet been realized. This paper introduces a variational iterative alternating scheme for hierarchical inverse problems with gamma hyperpriors. The proposed variational inference approach yields accurate reconstruction, provides meaningful uncertainty quantification, and is easy to implement. In addition, it lends itself naturally to conduct model selection for the choice of hyperparameters. We illustrate the performance of our methodology in several computed examples, including a deconvolution problem and sparse identification of dynamical systems from time series data.