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Akash Dhruv

Publications and source records attributed to Akash Dhruv.

11 recordsLinked to original sources

Adding New Capability in Existing Scientific Application with LLM Assistance

With the emergence and rapid evolution of large language models (LLM), automating coding tasks has become an important research topic. Many efforts are underway and literature abounds about the efficacy of models and their ability to generate code. A less explored aspect of code generation is for new algorithms, where the training dataset would not have included any previous example of similar code. In this paper we propose a new methodology for writing code from scratch for a new algorithm using LLM assistance, and describe enhancement of a previously developed code-translation tool, Code-Scribe, for new code generation.

cs.SE

Bubbleformer: Forecasting Boiling with Transformers

Modeling boiling (an inherently chaotic, multiphase process central to energy and thermal systems) remains a significant challenge for neural PDE surrogates. Existing models require future input (e.g., bubble positions) during inference because they fail to learn nucleation from past states, limiting their ability to autonomously forecast boiling dynamics. They also fail to model flow boiling velocity fields, where sharp interface-momentum coupling demands long-range and directional inductive biases. We introduce Bubbleformer, a transformer-based spatiotemporal model that forecasts stable and long-range boiling dynamics including nucleation, interface evolution, and heat transfer without dependence on simulation data during inference. Bubbleformer integrates factorized axial attention, frequency-aware scaling, and conditions on thermophysical parameters to generalize across fluids, geometries, and operating conditions. To evaluate physical fidelity in chaotic systems, we propose interpretable physics-based metrics that evaluate heat-flux consistency, interface geometry, and mass conservation. We also release BubbleML 2.0, a high-fidelity dataset that spans diverse working fluids (cryogens, refrigerants, dielectrics), boiling configurations (pool and flow boiling), flow regimes (bubbly, slug, annular), and boundary conditions. Bubbleformer sets new benchmark results in both prediction and forecasting of two-phase boiling flows.

cs.LG

RAPTOR: Practical Numerical Profiling of Scientific Applications

The proliferation of low-precision units in modern high-performance architectures increasingly burdens domain scientists. Historically, the choice in HPC was easy: can we get away with 32 bit floating-point operations and lower bandwidth requirements, or is FP64 necessary? Driven by Artificial Intelligence, vendors introduce novel low-precision units for vector and tensor operations, and FP64 capabilities stagnate or are reduced. This forces scientists to re-evaluate their codes, but a trivial search-and-replace approach to go from FP64 to FP16 will not suffice. We introduce RAPTOR: a numerical profiling tool to guide scientists in their search for code regions where precision lowering is feasible. Using LLVM, we transparently replace high-precision computations using low-precision units, or emulate a user-defined precision. RAPTOR is a novel, feature-rich approach -- with focus on ease of use -- to change, profile, and reason about numerical requirements and instabilities, which we demonstrate with four real-world multi-physics Flash-X applications.

cs.DC

Comparative Evaluation of Prompting and Fine-Tuning for Applying Large Language Models to Grid-Structured Geospatial Data

This paper presents a comparative study of large language models (LLMs) in interpreting grid-structured geospatial data. We evaluate the performance of a base model through structured prompting and contrast it with a fine-tuned variant trained on a dataset of user-assistant interactions. Our results highlight the strengths and limitations of zero-shot prompting and demonstrate the benefits of fine-tuning for structured geospatial and temporal reasoning.

cs.CL

Leveraging Large Language Models for Code Translation and Software Development in Scientific Computing

The emergence of foundational models and generative artificial intelligence (GenAI) is poised to transform productivity in scientific computing, especially in code development, refactoring, and translating from one programming language to another. However, because the output of GenAI cannot be guaranteed to be correct, manual intervention remains necessary. Some of this intervention can be automated through task-specific tools, alongside additional methodologies for correctness verification and effective prompt development. We explored the application of GenAI in assisting with code translation, language interoperability, and codebase inspection within a legacy Fortran codebase used to simulate particle interactions at the Large Hadron Collider (LHC). In the process, we developed a tool, CodeScribe, which combines prompt engineering with user supervision to establish an efficient process for code conversion. In this paper, we demonstrate how CodeScribe assists in converting Fortran code to C++, generating Fortran-C APIs for integrating legacy systems with modern C++ libraries, and providing developer support for code organization and algorithm implementation. We also address the challenges of AI-driven code translation and highlight its benefits for enhancing productivity in scientific computing workflows.

cs.SE

A Vortex Damping Outflow Forcing for Multiphase Flows with Sharp Interfacial Jumps

Outflow boundaries play an important role in multiphase fluid dynamics simulations that involve transition between liquid and vapor phases. These flows are dominated by low Weber numbers and a sharp jump in pressure, velocity, and temperature. Inadequate treatment of these jumps at the outlet generates undesirable fluid disturbances that propagate upstream and lead to instabilities within the computational domain. To mitigate these disturbances, we introduce a forcing term that can be applied to incompressible Navier-Stokes equations to enforce stability in the numerical solution. The forcing term acts as a damping mechanism to control vortices that are generated by droplet/bubbles in multiphase flows, and is designed to be a general formulation that can be coupled with a fixed pressure outflow boundary condition to simulate a variety of multiphase flow problems. We demonstrate its applicability to simulate pool and flow boiling problems, where bubble-induced vortices during evaporation and condensation present a challenge at the outflow. Validation and verification cases are chosen to quantify accuracy and stability of the proposed method in comparison to established benchmarks and reference solutions, along with detailed performance analysis for three-dimensional simulations on leadership supercomputing platforms. Computational experiments are performed using Flash-X, which is a composable open-source software instrument designed for multiscale fluid dynamics simulations on heterogeneous architectures.

physics.flu-dyn

Composable Design of Multiphase Fluid Dynamics Solvers in Flash-X

Multiphysics incompressible fluid dynamics simulations play a crucial role in understanding intricate behaviors of many complex engineering systems that involve interactions between solids, fluids, and various phases like liquid and gas. Numerical modeling of these interactions has generated significant research interest in recent decades and has led to the development of open source simulation tools and commercial software products targeting specific applications or general problem classes in computational fluid dynamics. As the demand increases for these simulations to adapt to platform heterogeneity, ensure composability between different physics models, and effectively utilize inheritance within partial differentiation systems, a fundamental reconsideration of numerical solver design becomes imperative. The discussion presented in this paper emphasizes the importance of these considerations and introduces the Flash-X approach as a potential solution. The software design strategies outlined in the article serve as a guide for Flash-X developers, providing insights into complexities associated with performance portability, composability, and sustainable development. These strategies provide a foundation for improving design of both new and existing simulation tools grappling with these challenges. By incorporating the principles outlined in the Flash-X approach, engineers and researchers can enhance the adaptability, efficiency, and overall effectiveness of their numerical solvers in the ever-evolving field of multiphysics simulations.

cs.CE

Managing Software Provenance to Enhance Reproducibility in Computational Research

Scientific processes rely on software as an important tool for data acquisition, analysis, and discovery. Over the years sustainable software development practices have made progress in being considered as an integral component of research. However, management of computation-based scientific studies is often left to individual researchers who design their computational experiments based on personal preferences and the nature of the study. We believe that the quality, efficiency, and reproducibility of computation-based scientific research can be improved by explicitly creating an execution environment that allows researchers to provide a clear record of traceability. This is particularly relevant to complex computational studies in high-performance computing (HPC) environments. In this article, we review the documentation required to maintain a comprehensive record of HPC computational experiments for reproducibility. We also provide an overview of tools and practices that we have developed to perform such studies around Flash-X, a multi-physics scientific software.

cs.SE

Framework and Methodology for Verification of a Complex Scientific Simulation Software, Flash-X

Computational science relies on scientific software as its primary instrument for scientific discovery. Therefore, similar to the use of other types of scientific instruments, correct software and the correct operation of the software is necessary for executing rigorous scientific investigations. Scientific software verification can be especially difficult, as users typically need to modify the software as part of a scientific study. Systematic methodologies for building test suites for scientific software are rare in the literature. Here, we describe a methodology that we have developed for Flash-X, a community simulation software for multiple scientific domains, that has composable components that can be permuted and combined in a multitude of ways to generate a wide range of applications. Ensuring sufficient code coverage by a test suite is particularly challenging due to this composability. Our methodology includes a consideration of trade-offs between meeting software quality goals, developer productivity, and meeting the scientific goals of the Flash-X user community.

cs.SE

BubbleML: A Multi-Physics Dataset and Benchmarks for Machine Learning

In the field of phase change phenomena, the lack of accessible and diverse datasets suitable for machine learning (ML) training poses a significant challenge. Existing experimental datasets are often restricted, with limited availability and sparse ground truth data, impeding our understanding of this complex multiphysics phenomena. To bridge this gap, we present the BubbleML Dataset \footnote{\label{git_dataset}\url{https://github.com/HPCForge/BubbleML}} which leverages physics-driven simulations to provide accurate ground truth information for various boiling scenarios, encompassing nucleate pool boiling, flow boiling, and sub-cooled boiling. This extensive dataset covers a wide range of parameters, including varying gravity conditions, flow rates, sub-cooling levels, and wall superheat, comprising 79 simulations. BubbleML is validated against experimental observations and trends, establishing it as an invaluable resource for ML research. Furthermore, we showcase its potential to facilitate exploration of diverse downstream tasks by introducing two benchmarks: (a) optical flow analysis to capture bubble dynamics, and (b) operator networks for learning temperature dynamics. The BubbleML dataset and its benchmarks serve as a catalyst for advancements in ML-driven research on multiphysics phase change phenomena, enabling the development and comparison of state-of-the-art techniques and models.

cs.LG

Flash-X, a multiphysics simulation software instrument

Flash-X is a highly composable multiphysics software system that can be used to simulate physical phenomena in several scientific domains. It derives some of its solvers from FLASH, which was first released in 2000. Flash-X has a new framework that relies on abstractions and asynchronous communications for performance portability across a range of increasingly heterogeneous hardware platforms. Flash-X is meant primarily for solving Eulerian formulations of applications with compressible and/or incompressible reactive flows. It also has a built-in, versatile Lagrangian framework that can be used in many different ways, including implementing tracers, particle-in-cell simulations, and immersed boundary methods.

physics.comp-ph