Related papers: User interfaces for computational science: a domai…
A growing number of publications address the best practices to use Large Language Models (LLMs) for software engineering in recent years. However, most of this work focuses on widely-used general purpose programming languages like Python…
An approach for incorporating embedded simulation and analysis capabilities in complex simulation codes through template-based generic programming is presented. This approach relies on templating and operator overloading within the C++…
Harnessing modern parallel computing resources to achieve complex multi-physics simulations is a daunting task. The Multiphysics Object Oriented Simulation Environment (MOOSE) aims to enable such development by providing simplified…
Configuring computational fluid dynamics (CFD) simulations typically demands extensive domain expertise, limiting broader access. Although large language models (LLMs) have advanced scientific computing, their use in automating CFD…
Electromagnetics has an important role to play in solving the next generation of geoscience problems. These problems are multidisciplinary, complex, and require collaboration. This is especially true at the base scientific level where the…
In software applications, user models can be used to specify the profile of the typical users of the application, including personality traits, preferences, skills, etc. In theory, this would enable an adaptive application behavior that…
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range…
The advantages of mixed approach with using different kinds of programming techniques for symbolic manipulation are discussed. The main purpose of approach offered is merge the methods of object oriented programming that convenient for…
In our days, the necessity of laboratory apparatus accustoming by building up specific software objects for studying the virtual evolution of physical phenomena is a major request. In this respect, the aim of the present paper is to present…
Large language models (LLMs) have emerged as powerful machine-learning systems capable of handling a myriad of tasks. Tuned versions of these systems have been turned into chatbots that can respond to user queries on a vast diversity of…
Developers of Molecular Dynamics (MD) codes face significant challenges when adapting existing simulation packages to new hardware. In a continuously diversifying hardware landscape it becomes increasingly difficult for scientists to be…
The impressive performance of ChatGPT and other foundation-model-based products in human language understanding has prompted both academia and industry to explore how these models can be tailored for specific industries and application…
Software interfaces today generally fall at either end of a spectrum. On one end are programmable systems, which allow expert users (i.e. programmers) to write software artifacts that describe complex abstractions, but programs are…
A variety of optimization algorithms have been developed to solve engineering design problems in which the solution space is too large to manually determine the optimal solution. The Modular Optimization Framework (MOF) was developed to…
Industrial automation systems (IASs) are commonly developed using the languages defined by the IEC 61131 standard and are executed on PLCs. In this paper, a system-based approach for the development of IASs is adopted. A framework is…
Textual Large Language Models (LLMs) provide a simple and familiar interface: a string of text is used for both input and output. However, the information conveyed to an LLM often has a richer structure and semantics, which is not conveyed…
We introduce a simple and general XML format for spin system description that is the result of extensive consultations within Magnetic Resonance community and unifies under one roof all major existing spin interaction specification…
Creative coding is an experimentation-heavy activity that requires translating high-level visual ideas into code. However, most languages and libraries for creative coding may not be adequately intuitive for beginners. In this paper, we…
Computational thinking in physics has many different forms, definitions, and implementations depending on the level of physics, or the institution it is presented in. In order to better integrate computational thinking in introductory…
This paper presents the principal challenges and opportunities associated with computational biomechanics research. The underlying cognitive control involved in the process of human motion is inherently complex, dynamic, multidimensional,…