arXiv subjects

V. Roshan Joseph

Publications and source records attributed to V. Roshan Joseph.

At least 19 recordsLinked to original sources

arXiv2026

Efficient Screening Designs for Expensive Black-box Models with Qualitative and Quantitative Factors

Computationally expensive black-box models often involve a large number of input factors with complex interactions and varying importance. Experimental design techniques can be used for quickly identifying the important factors, which can make the optimization of a complex computer model or the training of an expensive machine learning model more efficient. Existing screening designs for black-box models focus mainly on continuous factors, with the maximum one-factor-at-a-time (MOFAT) design being a recent example. In this work, we extend the design to incorporate multiple types of factors, including nominal, ordinal, and discrete-numeric. We first identify the properties leading to optimal screening, where qualitative and quantitative factors should be treated differently. Based on these properties, we propose practical algorithms to efficiently construct MOFAT designs for all types of factors. The usefulness of the design is demonstrated by both numerical experiments and an application to hyperparameter tuning in machine learning models.

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arXiv2026

Domain-Adapted Power Curve for Cross-Farm Applications

The wind energy industry relies on accurate power curve models to make power forecast, evaluate turbine performance, quantify upgrade, or support site-planning decisions. In this paper, we focus on site-planning power curves, i.e., we investigate how power curve models trained using turbine data on an operating wind farm can be transferred to a new, undeveloped farm. The traditional wisdom in the wind energy literature relies on distance, layout, or terrain characteristics for making cross-farm power curve transfer. Through the lens of domain adaptation, we propose a more reliable transfer learning approach for cross-farm power curve modeling. In the cross-farm applications, a domain is specified by the temporal environmental variates and spatial terrain variables. Domain adaptation is to find a capable similarity metric to adapt the domain on the new farm to that on the existing farm. Empirical results show that our domain adapted power curve consistently outperforms competing approaches by an appreciable margin for site-planning power predictions.

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arXiv2026

Spatio-Temporal Gaussian Process for Building Terrain-Incorporating Wind Power Curves

Accurate modeling of wind turbine power curves is crucial for optimal wind farm operation. Nearly all existing power curve models focus on temporal variables such as wind speed and temperature while overlooking the influence of terrain covariates, which governs inflow wind conditions and thus also affects wind power production. This paper proposes a nonparametric spatio-temporal Gaussian process model that integrates temporal environmental covariates with spatial terrain features. The model falls in the category of spatial-temporal Gaussian process models with data on a grid. The challenge to be addressed is that the spatio-temporal modeling require certain temporal alignment among the data, a property that the wind farm data does not have. Our solution strategy is to construct a shared representative temporal covariate set which not only aligns the temporal inputs but also has a size an order of magnitude smaller than the original data size. With this transformation, our resulting model is able to employ a separable kernel structure that captures both spatial and temporal dependencies. Empirical analysis on a real wind farm dataset shows that our method improves predictive accuracy over existing baselines and can be used to quantify the various impact of the terrain characteristics on turbine performance.

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arXiv2026

Space-Filling One-Factor-At-A-Time Designs

Space-filling designs are commonly used in deterministic computer experiments. However, they are ineffective for factor screening, which makes them inefficient when only a small subset of input factors is influential to the output. Recently developed screening designs, such as MOFAT designs, are effective at identifying important factors but lack space-filling properties, limiting their usefulness for surrogate modeling. In this article, we propose a new class of screening designs that improves the space-fillingness while retaining their screening capability. Through several numerical examples, we demonstrate that the proposed designs offer clear advantages over existing designs.

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arXiv2025

Active Learning via Heteroskedastic Rational Kriging

Active learning methods for emulating complex computer models that rely on stationary Gaussian processes tend to produce design points that uniformly fill the entire experimental region, which can be wasteful for functions which vary only in small regions. In this article, we propose a new Gaussian process model that captures the heteroskedasticity of the function. Active learning using this new model can place design points in the more interesting regions of the response surface, and thus obtain surrogate models with better accuracy. The proposed active learning method is compared with the state-of-the-art methods using simulations and two real datasets. It is found to have comparable or better performance relative to other non-stationary Gaussian process-based methods, but faster by orders of magnitude.

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arXiv2025

Robust designs for Gaussian process emulation of computer experiments

We study in this paper two classes of experimental designs, support points and projected support points, which can provide robust and effective emulation of computer experiments with Gaussian processes. These designs have two important properties that are appealing for surrogate modeling of computer experiments. First, the proposed designs are robust: they enjoy good emulation performance over a wide class of smooth and rugged response surfaces. Second, they can be efficiently generated for large designs in high dimensions using difference-of-convex programming. In this work, we present a theoretical framework that investigates the above properties, then demonstrate their effectiveness for Gaussian process emulation in a suite of numerical experiments.

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arXiv2025

Efficient Active Learning Strategies for Computer Experiments

Active learning in computer experiments aims at allocating resources in an intelligent manner based on the already observed data to satisfy certain objectives such as emulating or optimizing a computationally expensive function. There are two main ingredients for active learning: an initial experimental design, which helps to approximately learn the function, and a surrogate modeling technique, which provides a prediction of the output along with its uncertainty estimates. Space-filling designs are commonly used as initial design and Gaussian processes for surrogate modeling. This article aims at improving the active learning procedure by proposing a new type of initial design and a new correlation function for the Gaussian process. The ideas behind them are known in other fields such as in sensitivity analysis or in kernel theory, but they never seem to have been used for active learning in computer experiments. We show that they provide substantial improvement to the state-of-the-art methods for both emulation and optimization. We support our findings through theory and simulations, and a real experiment on the vapor-phase infiltration process.

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arXiv2024

Automated Analysis of Experiments using Hierarchical Garrote

In this work, we propose an automatic method for the analysis of experiments that incorporates hierarchical relationships between the experimental variables. We use a modified version of nonnegative garrote method for variable selection which can incorporate hierarchical relationships. The nonnegative garrote method requires a good initial estimate of the regression parameters for it to work well. To obtain the initial estimate, we use generalized ridge regression with the ridge parameters estimated from a Gaussian process prior placed on the underlying input-output relationship. The proposed method, called HiGarrote, is fast, easy to use, and requires no manual tuning. Analysis of several real experiments are presented to demonstrate its benefits over the existing methods.

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arXiv2024

Factor Importance Ranking and Selection using Total Indices

Factor importance measures the impact of each feature on output prediction accuracy. Many existing works focus on the model-based importance, but an important feature in one learning algorithm may hold little significance in another model. Hence, a factor importance measure ought to characterize the feature's predictive potential without relying on a specific prediction algorithm. Such algorithm-agnostic importance is termed as intrinsic importance in Williamson et al. (2023), but their estimator again requires model fitting. To bypass the modeling step, we present the equivalence between predictiveness potential and total Sobol' indices from global sensitivity analysis, and introduce a novel consistent estimator that can be directly estimated from noisy data. Integrating with forward selection and backward elimination gives rise to FIRST, Factor Importance Ranking and Selection using Total (Sobol') indices. Extensive simulations are provided to demonstrate the effectiveness of FIRST on regression and binary classification problems, and a clear advantage over the state-of-the-art methods.

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arXiv2023

Enhancing Sample Quality through Minimum Energy Importance Weights

Importance sampling is a powerful tool for correcting the distributional mismatch in many statistical and machine learning problems, but in practice its performance is limited by the usage of simple proposals whose importance weights can be computed analytically. To address this limitation, Liu and Lee (2017) proposed a Black-Box Importance Sampling (BBIS) algorithm that computes the importance weights for arbitrary simulated samples by minimizing the kernelized Stein discrepancy. However, this requires knowing the score function of the target distribution, which is not easy to compute for many Bayesian problems. Hence, in this paper we propose another novel BBIS algorithm using minimum energy design, BBIS-MED, that requires only the unnormalized density function, which can be utilized as a post-processing step to improve the quality of Markov Chain Monte Carlo samples. We demonstrate the effectiveness and wide applicability of our proposed BBIS-MED algorithm on extensive simulations and a real-world Bayesian model calibration problem where the score function cannot be derived analytically.

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arXiv2023

Rational Kriging

This article proposes a new kriging that has a rational form. It is shown that the generalized least squares estimate of the mean from rational kriging is much more well behaved than that from ordinary kriging. Parameter estimation and uncertainty quantification for rational kriging are proposed using a Gaussian process framework. Its potential applications in emulation and calibration of computer models are also discussed.

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arXiv2023

Discovering the Unknowns: A First Step

This article aims at discovering the unknown variables in the system through data analysis. The main idea is to use the time of data collection as a surrogate variable and try to identify the unknown variables by modeling gradual and sudden changes in the data. We use Gaussian process modeling and a sparse representation of the sudden changes to efficiently estimate the large number of parameters in the proposed statistical model. The method is tested on a realistic dataset generated using a one-dimensional implementation of a Magnetized Liner Inertial Fusion (MagLIF) simulation model and encouraging results are obtained.

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arXiv2023

Conglomerate Multi-Fidelity Gaussian Process Modeling, with Application to Heavy-Ion Collisions

In an era where scientific experimentation is often costly, multi-fidelity emulation provides a powerful tool for predictive scientific computing. While there has been notable work on multi-fidelity modeling, existing models do not incorporate an important "conglomerate" property of multi-fidelity simulators, where the accuracies of different simulator components are controlled by different fidelity parameters. Such conglomerate simulators are widely encountered in complex nuclear physics and astrophysics applications. We thus propose a new CONglomerate multi-FIdelity Gaussian process (CONFIG) model, which embeds this conglomerate structure within a novel non-stationary covariance function. We show that the proposed CONFIG model can capture prior knowledge on the numerical convergence of conglomerate simulators, which allows for cost-efficient emulation of multi-fidelity systems. We demonstrate the improved predictive performance of CONFIG over state-of-the-art models in a suite of numerical experiments and two applications, the first for emulation of cantilever beam deflection and the second for emulating the evolution of the quark-gluon plasma, which was theorized to have filled the Universe shortly after the Big Bang.

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arXiv2023

Asset Bundling for Wind Power Forecasting

The growing penetration of intermittent, renewable generation in US power grids, especially wind and solar generation, results in increased operational uncertainty. In that context, accurate forecasts are critical, especially for wind generation, which exhibits large variability and is historically harder to predict. To overcome this challenge, this work proposes a novel Bundle-Predict-Reconcile (BPR) framework that integrates asset bundling, machine learning, and forecast reconciliation techniques. The BPR framework first learns an intermediate hierarchy level (the bundles), then predicts wind power at the asset, bundle, and fleet level, and finally reconciles all forecasts to ensure consistency. This approach effectively introduces an auxiliary learning task (predicting the bundle-level time series) to help the main learning tasks. The paper also introduces new asset-bundling criteria that capture the spatio-temporal dynamics of wind power time series. Extensive numerical experiments are conducted on an industry-size dataset of 283 wind farms in the MISO footprint. The experiments consider short-term and day-ahead forecasts, and evaluates a large variety of forecasting models that include weather predictions as covariates. The results demonstrate the benefits of BPR, which consistently and significantly improves forecast accuracy over baselines, especially at the fleet level.

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arXiv2023

Sequential Designs for Filling Output Spaces

Space-filling designs are commonly used in computer experiments to fill the space of inputs so that the input-output relationship can be accurately estimated. However, in certain applications such as inverse design or feature-based modeling, the aim is to fill the response or feature space. In this article, we propose a new experimental design framework that aims to fill the space of the outputs (responses or features). The design is adaptive and model-free, and therefore is expected to be robust to different kinds of modeling choices and input-output relationships. Several examples are given to show the advantages of the proposed method over the traditional input space-filling designs.

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arXiv2022

Adaptive Exploration and Optimization of Materials Crystal Structures

A central problem of materials science is to determine whether a hypothetical material is stable without being synthesized, which is mathematically equivalent to a global optimization problem on a highly non-linear and multi-modal potential energy surface (PES). This optimization problem poses multiple outstanding challenges, including the exceedingly high dimensionality of the PES and that PES must be constructed from a reliable, sophisticated, parameters-free, and thus, very expensive computational method, for which density functional theory (DFT) is an example. DFT is a quantum mechanics based method that can predict, among other things, the total potential energy of a given configuration of atoms. DFT, while accurate, is computationally expensive. In this work, we propose a novel expansion-exploration-exploitation framework to find the global minimum of the PES. Starting from a few atomic configurations, this ``known'' space is expanded to construct a big candidate set. The expansion begins in a non-adaptive manner, where new configurations are added without considering their potential energy. A novel feature of this step is that it tends to generate a space-filling design without the knowledge of the boundaries of the domain space. If needed, the non-adaptive expansion of the space of configurations is followed by adaptive expansion, where ``promising regions'' of the domain space (those with low energy configurations) are further expanded. Once a candidate set of configurations is obtained, it is simultaneously explored and exploited using Bayesian optimization to find the global minimum. The methodology is demonstrated using a problem of finding the most stable crystal structure of Aluminum.

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arXiv2022

Optimal Ratio for Data Splitting

It is common to split a dataset into training and testing sets before fitting a statistical or machine learning model. However, there is no clear guidance on how much data should be used for training and testing. In this article we show that the optimal splitting ratio is $\sqrt{p}:1$, where $p$ is the number of parameters in a linear regression model that explains the data well.

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arXiv2021

Data Twinning

In this work, we develop a method named Twinning, for partitioning a dataset into statistically similar twin sets. Twinning is based on SPlit, a recently proposed model-independent method for optimally splitting a dataset into training and testing sets. Twinning is orders of magnitude faster than the SPlit algorithm, which makes it applicable to Big Data problems such as data compression. Twinning can also be used for generating multiple splits of a given dataset to aid divide-and-conquer procedures and $k$-fold cross validation.

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