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The widespread adoption of machine learning surrogate models has significantly improved the scale and complexity of systems and processes that can be explored accurately and efficiently using atomistic modeling. However, the inherently…

Chemical Physics · Physics 2025-03-13 Federico Grasselli , Sanggyu Chong , Venkat Kapil , Silvia Bonfanti , Kevin Rossi

The computational resources required to solve the full 3D inversion of time-domain electromagnetic data are immense. To overcome the time-consuming 3D simulations, we construct a surrogate model, more precisely, a data-driven statistical…

Geophysics · Physics 2024-07-10 Wouter Deleersnyder , David Dudal , Thomas Hermans

Active learning (AL) is a machine learning algorithm that can achieve greater accuracy with fewer labeled training instances, for having the ability to ask oracles to label the most valuable unlabeled data chosen iteratively and…

Machine Learning · Computer Science 2022-09-30 Ruoyu Wang

Adaptive subgroup enrichment design is an efficient design framework that allows accelerated development for investigational treatments while also having flexibility in population selection within the course of the trial. The adaptive…

Methodology · Statistics 2022-10-21 Liwen Wu , Qing Li , Mengya Liu , Jianchang Lin

Active learning (AL) aims to improve model performance within a fixed labeling budget by choosing the most informative data points to label. Existing AL focuses on the single-domain setting, where all data come from the same domain (e.g.,…

Machine Learning · Computer Science 2024-02-12 Guang-Yuan Hao , Hengguan Huang , Haotian Wang , Jie Gao , Hao Wang

Optimizing the reliability and the robustness of a design is important but often unaffordable due to high sample requirements. Surrogate models based on statistical and machine learning methods are used to increase the sample efficiency.…

Machine Learning · Statistics 2022-05-06 Can Bogoclu , Dirk Roos , Tamara Nestorović

Data-driven surrogate models offer quick approximations to complex numerical and experimental systems but typically lack uncertainty quantification, limiting their reliability in safety-critical applications. While Bayesian methods provide…

Active learning is a subfield of machine learning that focuses on improving the data collection efficiency of expensive-to-evaluate systems. Especially, active learning integrated surrogate modeling has shown remarkable performance in…

Machine Learning · Computer Science 2023-04-19 Cheolhei Lee , Kaiwen Wang , Jianguo Wu , Wenjun Cai , Xiaowei Yue

The paper presents a novel methodology to build surrogate models of complicated functions by an active learning-based sequential decomposition of the input random space and construction of localized polynomial chaos expansions, referred to…

Machine Learning · Computer Science 2023-09-19 Lukáš Novák , Michael D. Shields , Václav Sadílek , Miroslav Vořechovský

Process-based hydrologic models are invaluable tools for understanding the terrestrial water cycle and addressing modern water resources problems. However, many hydrologic models are computationally expensive and, depending on the…

Geophysics · Physics 2025-02-11 Timothy Dai , Kate Maher , Zach Perzan

Simulation models are widely used in practice to facilitate decision-making in a complex, dynamic and stochastic environment. But they are computationally expensive to execute and optimize, due to lack of analytical tractability. Simulation…

Optimization and Control · Mathematics 2021-06-14 L. Jeff Hong , Xiaowei Zhang

This paper presents a novel methodology for tractably solving optimal control and offline reinforcement learning problems for high-dimensional systems. This work is motivated by the ongoing challenges of safety, computation, and optimality…

Optimization and Control · Mathematics 2022-07-06 Aaron Kandel , Saehong Park , Scott Moura

Active multi-fidelity surrogate modeling is developed for multi-condition airfoil shape optimization to reduce high-fidelity CFD cost while retaining RANS-level accuracy. The framework couples a low-fidelity-informed Gaussian process…

Surrogate models are used to alleviate the computational burden in engineering tasks, which require the repeated evaluation of computationally demanding models of physical systems, such as the efficient propagation of uncertainties. For…

Machine Learning · Statistics 2022-09-28 Felix Schneider , Iason Papaioannou , Gerhard Müller

Computational models are utilized in many scientific domains to simulate complex systems. Sensitivity analysis is an important practice to aid our understanding of the mechanics of these models and the processes they describe, but…

Methodology · Statistics 2022-08-12 Massimo Aufiero , Lucas Janson

Active learning (AL) aims to optimize model training and reduce annotation costs by selecting the most informative samples for labeling. Typically, AL methods rely on the empirical distribution of labeled data to define the decision…

Computation and Language · Computer Science 2025-07-23 Hui Xiang , Jinqiao Shi , Ting Zhang , Xiaojie Zhao , Yong Liu , Yong Ma

Recent developments in surrogate construction predominantly focused on two strategies to improve surrogate accuracy. Firstly, component-wise domain scaling informed by cross-validation. Secondly, regression to construct response surfaces…

Optimization and Control · Mathematics 2023-04-03 Johann Bouwer , Daniel N. Wilke , Schalk Kok

Estimating the probability of failure for complex real-world systems using high-fidelity computational models is often prohibitively expensive, especially when the probability is small. Exploiting low-fidelity models can make this process…

Computational fluid dynamics (CFD) simulations, a critical tool in various engineering applications, often require significant time and compute power to predict flow properties. The high computational cost associated with CFD simulations…

Machine Learning · Computer Science 2022-05-18 Tongtao Zhang , Biswadip Dey , Krishna Veeraraghavan , Harshad Kulkarni , Amit Chakraborty

We present a novel physics-constrained polynomial chaos expansion as a surrogate modeling method capable of performing both scientific machine learning (SciML) and uncertainty quantification (UQ) tasks. The proposed method possesses a…

Machine Learning · Statistics 2024-05-14 Himanshu Sharma , Lukáš Novák , Michael D. Shields