Related papers: ChemGen: Code Generation for Multispecies Chemical…
We present the Flowgen tool, which generates flowcharts from annotated C++ source code. The tool generates a set of interconnected high-level UML activity diagrams, one for each function or method in the C++ sources. It provides a simple…
In this work, we introduce DeepFlame, an open-source C++ platform with the capabilities of utilising machine learning algorithms and pre-trained models to solve for reactive flows. We combine the individual strengths of the computational…
We develop a tool that enables domain experts to quickly generate numerical solvers for emerging multi-physics phenomena starting from a high-level description based on ordinary/partial differential equations and their initial and boundary…
Recent advances in large language models (LLMs) have shown impressive performance in mathematical reasoning and code generation. However, LLMs still struggle in the simulation domain, particularly in generating Simulink models, which are…
This work introduces ChemPlasKin, a freely accessible solver optimized for zero-dimensional (0D) simulations of chemical kinetics of neutral gas in non-equilibrium plasma environments. By integrating the electron Boltzmann equation solver,…
Software process models are essential to facilitate collaboration and communication among software teams to solve complex development tasks. Inspired by these software engineering practices, we present FlowGen - a code generation framework…
Chemical modelling serves two purposes in dynamical models: accounting for the effect of microphysics on the dynamics and providing observable signatures. Ideally, the former must be done as part of the hydrodynamic simulation but this…
Detailed chemistry-based computational fluid dynamics (CFD) simulations are computationally expensive due to the solution of the underlying chemical kinetics system of ordinary differential equations (ODEs). Here, we introduce a novel…
Large Language Models (LLMs) have shown remarkable progress in automated code generation. Yet, LLM-generated code may contain errors in API usage, class, data structure, or missing project-specific information. As much of this…
Many modern cyber physical systems incorporate computer vision technologies, complex sensors and advanced control software, allowing them to interact with the environment autonomously. Testing such systems poses numerous challenges: not…
This paper presents a new multiphase flow code, cast under an open-source GNU license. The main characteristics of the different flow models are given, then the numerical method used is briefly presented: it includes temporal flow solvers,…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
We present KinetiX, a software toolkit to generate computationally efficient fuel-specific routines for the chemical source term, thermodynamic and mixture-averaged transport properties for use in combustion simulation codes. The C++…
Solving for detailed chemical kinetics remains one of the major bottlenecks for computational fluid dynamics simulations of reacting flows using a finite-rate-chemistry approach. This has motivated the use of fully connected artificial…
Modeling of turbulent combustion system requires modeling the underlying chemistry and the turbulent flow. Solving both systems simultaneously is computationally prohibitive. Instead, given the difference in scales at which the two…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
As quantum computing hardware systems continue to advance, the research and development of performant, scalable, and extensible software architectures, languages, models, and compilers is equally as important in order to bring this novel…
This article summarizes recent updates to the p$^\dagger$q package, which is a C++ accelerated Python library for generating equations and computer code corresponding to singly-reference many-body quantum chemistry methods such as…
The Combustion Toolbox (CT) is a newly developed open-source thermochemical code designed to solve problems involving chemical equilibrium for both gas- and condensed-phase species. The kernel of the code is based on the theoretical…
In this work, we introduce ChemBFN, a language model that handles chemistry tasks based on Bayesian flow networks working on discrete data. A new accuracy schedule is proposed to improve the sampling quality by significantly reducing the…