Konduri Aditya

Priyabrat Dash, Konduri Aditya, Christos E. Frouzakis et al.

State-of-the-art deep learning models have been extensively utilized to reconstruct small-scale structures from coarse-grained data in turbulent flows. However, their application has predominantly been restricted to structured uniform meshes, limiting their applicability to data associated with complex geometries that are typically simulated on structured non-uniform or unstructured meshes. Machine learning (ML) models based on graph neural networks (GNNs), known for their ability to process unstructured data, offer a promising alternative. In this study, we leverage the inherent flexibility of GNNs featuring message passing layers to develop a methodology for reconstructing unresolved small-scale structures from low-resolution data on complex meshes. The accuracy of the proposed approach is demonstrated using two cases: a reacting channel flow on a structured non-uniform mesh, and a reacting hydrogen fueled internal combustion (IC) engine featuring an unstructured mesh. Evaluation of results based on visual agreement, statistical metrics, and cumulative error reduction indicates the effectiveness of the method in accurately reconstructing fine-scale features. Overall, this study provides a pathway for integrating data-driven small-scale reconstruction and subgrid-scale modeling to enhance the accuracy of coarse-grained simulations on complex meshes.

Priyabrat Dash, Mathis Bode, Konduri Aditya

Large-eddy simulations (LES) require closures for filtered production rates because the resolved fields do not contain all correlations that govern chemical source terms. We develop a graph neural network (GNN) that predicts filtered species production rates on non-uniform meshes from inputs of filtered mass fractions and temperature. Direct numerical simulations of turbulent premixed hydrogen-methane jet flames with hydrogen fractions of 10%, 50%, and 80% provide the dataset. All fields are Favre filtered with the filter width matched to the operating mesh, and learning is performed on subdomain graphs constructed from mesh-point connectivity. A compact set of reactants, intermediates, and products is used, and their filtered production rates form the targets. The model is trained on 10% and 80% blends and evaluated on the unseen 50% blend to test cross-composition generalization. The GNN is compared against an unclosed reference that evaluates rates at the filtered state, and a convolutional neural network baseline that requires remeshing. Across in-distribution and out-of-distribution cases, the GNN yields lower errors and closer statistical agreement with the reference data. Furthermore, the model demonstrates robust generalization across varying filter widths without retraining, maintaining bounded errors at coarser spatial resolutions. A backward facing step configuration further confirms prediction efficacy on a practically relevant geometry. These results highlight the capability of GNNs as robust data-driven closure models for LES on complex meshes.

Manuru Nithin Padiyar, Priyabrat Dash, Konduri Aditya

Direct numerical simulations of turbulent reacting flows involving millions of grid points and detailed chemical mechanisms with hundreds of species and thousands of reactions are computationally prohibitive. To address this challenge, we present two data-driven chemical mechanism reduction formulations based on graph neural networks (GNNs) with message-passing transformer layers that learn nonlinear dependencies among species and reactions. The first formulation, GNN-SM, employs a pre-trained surrogate model to guide reduction across a broad range of reactor conditions. The second formulation, GNN-AE, uses an autoencoder formulation to obtain highly compact mechanisms that remain accurate within the thermochemical regimes used during training. The approaches are demonstrated on detailed mechanisms for methane (53 species, 325 reactions), ethylene (96 species, 1054 reactions), and iso-octane (1034 species, 8453 reactions). GNN-SM achieves reductions comparable to the established graph-based method DRGEP while maintaining accuracy across a wide range of thermochemical states. In contrast, GNN-AE achieves up to 95% reduction in species and reactions and outperforms DRGEP within its target conditions. Overall, the proposed framework provides an automated, machine-learning-based pathway for chemical mechanism reduction that can complement traditional expert-guided analytical approaches.

Qi Wu, Tyson Neuroth, Oleg Igouchkine et al.

The use of adaptive workflow management for in situ visualization and analysis has been a growing trend in large-scale scientific simulations. However, coordinating adaptive workflows with traditional procedural programming languages can be difficult because system flow is determined by unpredictable scientific phenomena, which often appear in an unknown order and can evade event handling. This makes the implementation of adaptive workflows tedious and error-prone. Recently, reactive and declarative programming paradigms have been recognized as well-suited solutions to similar problems in other domains. However, there is a dearth of research on adapting these approaches to in situ visualization and analysis. With this paper, we present a language design and runtime system for developing adaptive systems through a declarative and reactive programming paradigm. We illustrate how an adaptive workflow programming system is implemented using our approach and demonstrate it with a use case from a combustion simulation.

Yucong, Ye, Franz Sauer et al.

The development and design of visualization solutions that are truly usable is essential for ensuring both their adoption and effectiveness. User-centered design principles, which focus on involving users throughout the entire development process, are well suited for visualization and have been shown to be effective in numerous information visualization endeavors. In this paper, we report a two year long collaboration with combustion scientists that, by applying these design principles, generated multiple results including an in situ visualization technique and a post hoc probability distribution function (PDF) exploration tool. Furthermore, we examine the importance of user-centered design principles and describe lessons learned over the design process in an effort to aid others who also seek to work with scientists for developing effective and usable scientific visualization solutions.