Yuhan Duan

Jingyi Shen, Yuhan Duan, Han-Wei Shen

Existing deep learning-based surrogate models facilitate efficient data generation, but fall short in uncertainty quantification, efficient parameter space exploration, and reverse prediction. In our work, we introduce SurroFlow, a novel normalizing flow-based surrogate model, to learn the invertible transformation between simulation parameters and simulation outputs. The model not only allows accurate predictions of simulation outcomes for a given simulation parameter but also supports uncertainty quantification in the data generation process. Additionally, it enables efficient simulation parameter recommendation and exploration. We integrate SurroFlow and a genetic algorithm as the backend of a visual interface to support effective user-guided ensemble simulation exploration and visualization. Our framework significantly reduces the computational costs while enhancing the reliability and exploration capabilities of scientific surrogate models.

Ziwei Li, Yuhan Duan, Tianyu Xiong et al.

Surrogate models are essential for efficient exploration of large-scale ensemble simulations. Implicit neural representations (INRs) provide a compact and continuous framework for modeling spatially structured data, but they often struggle with learning complex localized structures within the scientific fields. Recent INR-based surrogates address this by augmenting INRs with explicit feature structures, but at the cost of flexibility and substantial memory overhead. In this paper, we present Feature-Adaptive INR (FA-INR), an adaptive INR-based surrogate model for high-fidelity and interpretable exploration of ensemble simulations. Instead of relying on structured feature representations, FA-INR leverages cross-attention over a learnable key-value memory bank to allocate model capacity adaptively based on the data characteristics. To further improve scalability, we introduce a coordinate-guided mixture of experts (MoE) framework that enhances both efficiency and specialization of feature representations. More importantly, the learned experts produce an interpretable partition over the simulation domain, enabling scientists to identify complex structures and perform localized parameter-space exploration. Beyond quantitative and qualitative evaluations, we also demonstrate that our learned expert specialization can reveal meaningful scientific insights and support localized sensitivity analysis.

Yuhan Duan, Xin Zhao, Neng Shi et al.

Surrogate models, crucial for approximating complex simulation data across sciences, inherently carry uncertainties that range from simulation noise to model prediction errors. Without rigorous uncertainty quantification, predictions become unreliable and hence hinder analysis. While methods like Monte Carlo dropout and ensemble models exist, they are often costly, fail to isolate uncertainty types, and lack guaranteed coverage in prediction intervals. To address this, we introduce ConfEviSurrogate, a novel Conformalized Evidential Surrogate Model that can efficiently learn high-order evidential distributions, directly predict simulation outcomes, separate uncertainty sources, and provide prediction intervals. A conformal prediction-based calibration step further enhances interval reliability to ensure coverage and improve efficiency. Our ConfEviSurrogate demonstrates accurate predictions and robust uncertainty estimates in diverse simulations, including cosmology, ocean dynamics, and fluid dynamics.