Yang Liu

Zaid Abulawi, Rui Hu, Prasanna Balaprakash et al.

Accurate predictions and uncertainty quantification (UQ) are essential for decision-making in risk-sensitive fields such as system safety modeling. Deep ensembles (DEs) are efficient and scalable methods for UQ in Deep Neural Networks (DNNs); however, their performance is limited when constructed by simply retraining the same DNN multiple times with randomly sampled initializations. To overcome this limitation, we propose a novel method that combines Bayesian optimization (BO) with DE, referred to as BODE, to enhance both predictive accuracy and UQ. We apply BODE to a case study involving a Densely connected Convolutional Neural Network (DCNN) trained on computational fluid dynamics (CFD) data to predict eddy viscosity in sodium fast reactor thermal stratification modeling. Compared to a manually tuned baseline ensemble, BODE estimates total uncertainty approximately four times lower in a noise-free environment, primarily due to the baseline's overestimation of aleatoric uncertainty. Specifically, BODE estimates aleatoric uncertainty close to zero, while aleatoric uncertainty dominates the total uncertainty in the baseline ensemble. We also observe a reduction of more than 30% in epistemic uncertainty. When Gaussian noise with standard deviations of 5% and 10% is introduced into the data, BODE accurately fits the data and estimates uncertainty that aligns with the data noise. These results demonstrate that BODE effectively reduces uncertainty and enhances predictions in data-driven models, making it a flexible approach for various applications requiring accurate predictions and robust UQ.

Doyeong Lim, Yang Liu, Zavier Ndum Ndum et al.

This paper presents a multipurpose artificial intelligence (AI)-driven thermal-fluid testbed designed to advance Small Modular Reactor technologies by seamlessly integrating physical experimentation with advanced computational intelligence. The platform uniquely combines a versatile three-loop thermal-fluid facility with a high-fidelity digital twin and sophisticated AI frameworks for real-time prediction, control, and operational assistance. Methodologically, the testbed's digital twin, built upon the System Analysis Module code, is coupled with a Gated Recurrent Unit (GRU) neural network. This machine learning model, trained on experimental data, enables faster-than-real-time simulation, providing predictive insights into the system's dynamic behavior. The practical application of this AI integration is showcased through case studies. An AI-driven control framework where the GRU model accurately forecasts future system states and the corresponding control actions required to meet operational demands. Furthermore, an intelligent assistant, powered by a large language model, translates complex sensor data and simulation outputs into natural language, offering operators actionable analysis and safety recommendations. Comprehensive validation against experimental transients confirms the platform's high fidelity, with the GRU model achieving a temperature prediction root mean square error of 1.42 K. This work establishes an integrated research environment at the intersection of AI and thermal-fluid science, showcasing how AI-driven methodologies in modeling, control, and operator support can accelerate the innovation and deployment of next-generation nuclear systems.

Yang Liu, Zaid Abulawi, Abhiram Garimidi et al.

Modern engineering increasingly relies on vast datasets generated by experiments and simulations, driving a growing demand for efficient, reliable, and broadly applicable modeling strategies. There is also heightened interest in developing data-driven approaches, particularly neural network models, for effective prediction and analysis of scientific datasets. Traditional data-driven methods frequently involve extensive manual intervention, limiting their ability to scale effectively and generalize to diverse applications. In this study, we propose an innovative pipeline utilizing Large Language Model (LLM) agents to automate data-driven modeling and analysis, with a particular emphasis on regression tasks. We evaluate two LLM-agent frameworks: a multi-agent system featuring specialized collaborative agents, and a single-agent system based on the Reasoning and Acting (ReAct) paradigm. Both frameworks autonomously handle data preprocessing, neural network development, training, hyperparameter optimization, and uncertainty quantification (UQ). We validate our approach using a critical heat flux (CHF) prediction benchmark, involving approximately 25,000 experimental data points from the OECD/NEA benchmark dataset. Results indicate that our LLM-agent-developed model surpasses traditional CHF lookup tables and delivers predictive accuracy and UQ on par with state-of-the-art Bayesian optimized deep neural network models developed by human experts. These outcomes underscore the significant potential of LLM-based agents to automate complex engineering modeling tasks, greatly reducing human workload while meeting or exceeding existing standards of predictive performance.