Stochastic simulation is widely used to study complex systems composed of various interconnected subprocesses, such as input processes, routing and control logic, optimization routines, and data-driven decision modules. In practice, these subprocesses may be inherently unknown or too computationally intensive to directly embed in the simulation model. Replacing these elements with estimated or learned approximations introduces a form of epistemic uncertainty that we refer to as submodel uncertainty. This paper investigates how submodel uncertainty affects the estimation of system performance metrics. We develop a framework for quantifying submodel uncertainty in stochastic simulation models and extend the framework to digital-twin settings, where simulation experiments are repeatedly conducted with the model initialized from observed system states. Building on approaches from input uncertainty analysis, we leverage bootstrapping and Bayesian model averaging to construct quantile-based confidence or credible intervals for key performance indicators. We propose a tree-based method that decomposes total output variability and attributes uncertainty to individual submodels in the form of importance scores. The proposed framework is model-agnostic and accommodates both parametric and nonparametric submodels under frequentist and Bayesian modeling paradigms. A synthetic numerical experiment and a more realistic digital-twin simulation of a contact center illustrate the importance of understanding how and how much individual submodels contribute to overall uncertainty.

This paper, which is Part 1 of a two-part paper series, considers a simulation-based inference with learned summary statistics, in which such a learned summary statistic serves as an empirical-likelihood with ameliorative effects in the Bayesian setting, when the exact likelihood function associated with the observation data and the simulation model is difficult to obtain in a closed form or computationally intractable. In particular, a transformation technique which leverages the Cressie-Read discrepancy criterion under moment restrictions is used for summarizing the learned statistics between the observation data and the simulation outputs, while preserving the statistical power of the inference. Here, such a transformation of data-to-learned summary statistics also allows the simulation outputs to be conditioned on the observation data, so that the inference task can be performed over certain sample sets of the observation data that are considered as an empirical relevance or believed to be particular importance. Moreover, the simulation-based inference framework discussed in this paper can be extended further, and thus handling weakly dependent observation data. Finally, we remark that such an inference framework is suitable for implementation in distributed computing, i.e., computational tasks involving both the data-to-learned summary statistics and the Bayesian inferencing problem can be posed as a unified distributed inference problem that will exploit distributed optimization and MCMC algorithms for supporting large datasets associated with complex simulation models.

Aircraft design encompasses different physics domains and, hence, multiple modalities of representation. The evaluation of these designs requires the use of scientific analytical and simulation models ranging from computer-aided design tools for structural and manufacturing analysis, computational fluid dynamics tools for drag and lift computation, battery models for energy estimation, and simulation models for flight control and dynamics. AircraftVerse contains $27{,}714$ diverse air vehicle designs - the largest corpus of designs with this level of complexity. Each design comprises the following artifacts: a symbolic design tree describing topology, propulsion subsystem, battery subsystem, and other design details; a STandard for the Exchange of Product (STEP) model data; a 3D CAD design using a stereolithography (STL) file format; a 3D point cloud for the shape of the design; and evaluation results from high fidelity state-of-the-art physics models that characterize performance metrics such as maximum flight distance and hover-time. We also present baseline surrogate models that use different modalities of design representation to predict design performance metrics, which we provide as part of our dataset release. Finally, we discuss the potential impact of this dataset on the use of learning in aircraft design, and more generally, in the emerging field of deep learning for scientific design. AircraftVerse is accompanied by a datasheet as suggested in the recent literature, and it is released under Creative Commons Attribution-ShareAlike (CC BY-SA) license. The dataset with baseline models are hosted at http://doi.org/10.5281/zenodo.6525446,

Clustering is widely used in unsupervised learning to find homogeneous groups of observations within a dataset. However, clustering mixed-type data remains a challenge, as few existing approaches are suited for this task. This study presents the state-of-the-art of these approaches and compares them using various simulation models. The compared methods include the distance-based approaches k-prototypes, PDQ, and convex k-means, and the probabilistic methods KAy-means for MIxed LArge data (KAMILA), the mixture of Bayesian networks (MBNs), and latent class model (LCM). The aim is to provide insights into the behavior of different methods across a wide range of scenarios by varying some experimental factors such as the number of clusters, cluster overlap, sample size, dimension, proportion of continuous variables in the dataset, and clusters' distribution. The degree of cluster overlap and the proportion of continuous variables in the dataset and the sample size have a significant impact on the observed performances. When strong interactions exist between variables alongside an explicit dependence on cluster membership, none of the evaluated methods demonstrated satisfactory performance. In our experiments KAMILA, LCM, and k-prototypes exhibited the best performance, with respect to the adjusted rand index (ARI). All the methods are available in R.

The application of machine learning (ML) methods, a subfield of artificial intelligence (AI), to the solution of electromagnetic boundary value problems (BVPs) is currently a highly active area of research. Deep neural networks such as neural operators (Kovachki et al. 2023) and physics-informed neural networks, in which information about the BVP (and possibly measurement data) is integrated into the loss function of the network, often aim to replace traditional numerical methods such as the finite element (FE) method, compare, for example, with (Guo et al. 2025; Rezende and Schuhmann 2025). This work addresses an orthogonal problem: How can AI methods be used to reduce the time required to set up electromagnetic simulation models, rather than solving the numerical models themselves? The focus is thus on the assisted generation of simulation models, whereby the numerical scheme itself remains unaffected. A conceptually related direction has recently emerged in the computational fluid dynamics (CFD) community.

Many statistical models can be simulated forwards but have intractable likelihoods. Approximate Bayesian Computation (ABC) methods are used to infer properties of these models from data. Traditionally these methods approximate the posterior over parameters by conditioning on data being inside an ε-ball around the observed data, which is only correct in the limit ε 0. Monte Carlo methods can then draw samples from the approximate posterior to approximate predictions or error bars on parameters.

Water is essential for agricultural productivity. Assessing water shortages and reduced yield potential is a critical factor in decision-making for ensuring agricultural productivity and food security. Crop simulation models, which align with physical processes, offer intrinsic explainability but often perform poorly. Conversely, machine learning models for crop yield modeling are powerful and scalable, yet they commonly operate as black boxes and lack adherence to the physical principles of crop growth. This study bridges this gap by coupling the advantages of both worlds. We postulate that the crop yield is inherently defined by the water availability. Therefore, we formulate crop yield as a function of temporal water scarcity and predict both the crop drought stress and the sensitivity to water scarcity at fine-scale resolution. Sequentially modeling the crop yield response to water enables accurate yield prediction. To enforce physical consistency, a novel physics-informed loss function is proposed. We leverage multispectral satellite imagery, meteorological data, and fine-scale yield data. Further, to account for the uncertainty within the model, we build upon a deep ensemble approach. Our method surpasses state-of-the-art models like LSTM and Transformers in crop yield prediction with a coefficient of determination ($R^2$-score) of up to 0.82 while offering high explainability. This method offers decision support for industry, policymakers, and farmers in building a more resilient agriculture in times of changing climate conditions.

Abstract--This paper presents an agent-based simulation model for coordinating battery recharging in drone swarms, focusing on applications in Internet of Things (IoT) and Industry 4.0 environments. The proposed model includes a detailed description of the simulation methodology, system architecture, and implementation. One practical use case is explored: Smart Farming, highlighting how autonomous coordination strategies can optimize battery usage and mission efficiency in large-scale drone deployments. This work uses a machine learning technique to analyze the agent-based simulation sensitivity analysis output results. Drones have become important tools within the Internet of Things, and can be used in agribusiness, disaster response, logistics, and other usages.

Modeling & Simulation (M&S) approaches such as agent-based models hold significant potential to support decision-making activities in health, with recent examples including the adoption of vaccines, and a vast literature on healthy eating behaviors and physical activity behaviors. These models are potentially usable by different stakeholder groups, as they support policy-makers to estimate the consequences of potential interventions and they can guide individuals in making healthy choices in complex environments. However, this potential may not be fully realized because of the models' complexity, which makes them inaccessible to the stakeholders who could benefit the most. While Large Language Models (LLMs) can translate simulation outputs and the design of models into text, current approaches typically rely on one-size-fits-all summaries that fail to reflect the varied informational needs and stylistic preferences of clinicians, policy-makers, patients, caregivers, and health advocates. This limitation stems from a fundamental gap: we lack a systematic understanding of what these stakeholders need from explanations and how to tailor them accordingly. To address this gap, we present a step-by-step framework to identify stakeholder needs and guide LLMs in generating tailored explanations of health simulations. Our procedure uses a mixed-methods design by first eliciting the explanation needs and stylistic preferences of diverse health stakeholders, then optimizing the ability of LLMs to generate tailored outputs (e.g., via controllable attribute tuning), and then evaluating through a comprehensive range of metrics to further improve the tailored generation of summaries.